我有一个像这样的PDB文件：
ATOM 954 N ASP 1 97.850 62.880 40.170 1.00 0.00
ATOM 955 H1 ASP 1 98.220 63.100 39.260 1.00 0.00
ATOM 956 H2 ASP 1 97.790 63.720 40.710 1.00 0.00
ATOM 957 H3 ASP 1 98.460 62.200 40.580 1.00 0.00
ATOM 958 CA ASP 1 96.560 62.200 40.040 1.00 0.00
ATOM 959 CB ASP 1 95.890 62.050 41.400 1.00 0.00
ATOM 960 CG ASP 1 96.590 60.930 42.180 1.00 0.00
ATOM 961 OD1 ASP 1 97.470 61.280 42.990 1.00 0.00
ATOM 962 OD2 ASP 1 96.160 59.770 42.060 1.00 0.00
ATOM 963 C ASP 1 95.660 62.960 39.060 1.00 0.00
ATOM 964 O ASP 1 95.660 64.190 39.190 1.00 0.00
ATOM 965 N VAL 2 94.670 62.290 38.480 1.00 0.00
ATOM 966 H VAL 2 94.490 61.350 38.770 1.00 0.00
ATOM 967 CA VAL 2 93.820 62.870 37.430 1.00 0.00
ATOM 968 CB VAL 2 93.500 61.690 36.500 1.00 0.00
ATOM 969 CG1 VAL 2 92.540 62.050 35.360 1.00 0.00
ATOM 970 CG2 VAL 2 94.710 60.950 35.930 1.00 0.00
ATOM 971 C VAL 2 92.540 63.390 38.080 1.00 0.00
ATOM 972 O VAL 2 91.980 62.790 39.000 1.00 0.00
ATOM 973 N GLN 3 92.410 64.690 37.830 1.00 0.00
ATOM 974 H GLN 3 93.140 65.240 37.410 1.00 0.00
ATOM 975 CA GLN 3 91.290 65.510 38.310 1.00 0.00
在第4栏（氨基酸代码）我想添加字母＆＃34; H＆＃34;到972原子数。任何一个kinldy可以解释我如何做到这一点。
预期结果：
ATOM 954 N ASP H 1 97.850 62.880 40.170 1.00 0.00
ATOM 955 H1 ASP H 1 98.220 63.100 39.260 1.00 0.00
ATOM 956 H2 ASP H 1 97.790 63.720 40.710 1.00 0.00
ATOM 957 H3 ASP H 1 98.460 62.200 40.580 1.00 0.00
ATOM 958 CA ASP H 1 96.560 62.200 40.040 1.00 0.00
ATOM 959 CB ASP H 1 95.890 62.050 41.400 1.00 0.00
ATOM 960 CG ASP H 1 96.590 60.930 42.180 1.00 0.00
ATOM 961 OD1 ASP H 1 97.470 61.280 42.990 1.00 0.00
ATOM 962 OD2 ASP H 1 96.160 59.770 42.060 1.00 0.00
ATOM 963 C ASP H 1 95.660 62.960 39.060 1.00 0.00
ATOM 964 O ASP H 1 95.660 64.190 39.190 1.00 0.00
ATOM 965 N VAL H 2 94.670 62.290 38.480 1.00 0.00
ATOM 966 H VAL H 2 94.490 61.350 38.770 1.00 0.00
ATOM 967 CA VAL H 2 93.820 62.870 37.430 1.00 0.00
ATOM 968 CB VAL H 2 93.500 61.690 36.500 1.00 0.00
ATOM 969 CG1 VAL H 2 92.540 62.050 35.360 1.00 0.00
ATOM 970 CG2 VAL H 2 94.710 60.950 35.930 1.00 0.00
ATOM 971 C VAL H 2 92.540 63.390 38.080 1.00 0.00
ATOM 972 O VAL H 2 91.980 62.790 39.000 1.00 0.00
答案 0 :(得分：1)
这个awk可以成功：
awk '$2<=972 {$4=$4 FS "H"} 1' file
每当第二列为<= 972时，请在第4列之后附加H。
答案 1 :(得分：0)
你也可以尝试这个GNU sed命令，
sed -nr '1,/ 972 /p' file | sed -r 's/^(.*) +([0-9] +.*)$/\1H \2/g'