FMO DATABASE

FMODB ID: P2LLR

Calculation Name: 1YPH-E-Xray29

Preferred Name: Alpha-chymotrypsin

Target Type: SINGLE PROTEIN

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 1YPH

Chain ID: E

ChEMBL ID: CHEMBL3314

UniProt ID: P00766

Base Structure: X-ray

Registration Date: 2018-09-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	196
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-801128.769746
FMO2-HF: Nuclear repulsion	755006.48411
FMO2-HF: Total energy	-46122.285636
FMO2-MP2: Total energy	-46245.960303

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(E:149:ALA)

Summations of interaction energy for fragment #1(E:149:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-76.073	-78.237	16.46	-8.232	-6.063	-0.069

Interaction energy analysis for fragmet #1(E:149:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.813 / q_NPA : 0.891

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	E	151	THR	0	0.034	0.026	2.642	2.383	6.557	0.792	-2.232	-2.735	-0.015
4	E	152	PRO	0	-0.037	0.008	4.336	-4.064	-4.006	-0.001	-0.010	-0.047	0.000
5	E	153	ASP	-1	-0.759	-0.884	6.746	-34.204	-34.204	0.000	0.000	0.000	0.000
6	E	154	ARG	1	0.850	0.922	8.754	29.704	29.704	0.000	0.000	0.000	0.000
7	E	155	LEU	0	0.046	0.013	11.857	-1.056	-1.056	0.000	0.000	0.000	0.000
8	E	156	GLN	0	-0.010	0.014	11.759	0.647	0.647	0.000	0.000	0.000	0.000
9	E	157	GLN	0	-0.026	-0.022	14.780	1.059	1.059	0.000	0.000	0.000	0.000
10	E	158	ALA	0	0.036	0.009	17.845	-0.530	-0.530	0.000	0.000	0.000	0.000
11	E	159	SER	0	-0.016	0.004	19.714	0.365	0.365	0.000	0.000	0.000	0.000
12	E	160	LEU	0	-0.004	-0.018	20.905	-0.221	-0.221	0.000	0.000	0.000	0.000
13	E	161	PRO	0	-0.004	0.024	24.362	0.358	0.358	0.000	0.000	0.000	0.000
14	E	162	LEU	0	0.057	0.020	26.935	-0.204	-0.204	0.000	0.000	0.000	0.000
15	E	163	LEU	0	0.032	0.043	27.044	0.282	0.282	0.000	0.000	0.000	0.000
16	E	164	SER	0	-0.030	-0.014	30.471	-0.007	-0.007	0.000	0.000	0.000	0.000
17	E	165	ASN	0	0.074	0.013	31.724	-0.374	-0.374	0.000	0.000	0.000	0.000
18	E	166	THR	0	-0.025	-0.028	32.997	-0.027	-0.027	0.000	0.000	0.000	0.000
19	E	167	ASN	0	0.059	0.027	32.418	0.078	0.078	0.000	0.000	0.000	0.000
20	E	182	CYS	0	-0.016	0.018	25.796	-0.656	-0.656	0.000	0.000	0.000	0.000
21	E	169	LYS	1	0.887	0.947	29.579	8.524	8.524	0.000	0.000	0.000	0.000
22	E	170	LYS	1	0.887	0.945	31.343	9.634	9.634	0.000	0.000	0.000	0.000
23	E	171	TYR	0	-0.027	0.000	26.417	0.163	0.163	0.000	0.000	0.000	0.000
24	E	172	TRP	0	0.041	0.022	21.915	0.282	0.282	0.000	0.000	0.000	0.000
25	E	173	GLY	0	0.005	0.017	28.496	0.134	0.134	0.000	0.000	0.000	0.000
26	E	174	THR	0	-0.058	-0.061	32.131	-0.047	-0.047	0.000	0.000	0.000	0.000
27	E	175	LYS	1	0.870	0.950	25.489	11.933	11.933	0.000	0.000	0.000	0.000
28	E	176	ILE	0	0.016	0.017	27.495	-0.100	-0.100	0.000	0.000	0.000	0.000
29	E	177	LYS	1	0.882	0.917	30.647	9.674	9.674	0.000	0.000	0.000	0.000
30	E	178	ASP	-1	-0.869	-0.936	32.234	-8.823	-8.823	0.000	0.000	0.000	0.000
31	E	179	ALA	0	0.054	0.024	31.714	-0.010	-0.010	0.000	0.000	0.000	0.000
32	E	180	MET	0	-0.016	0.054	27.665	-0.360	-0.360	0.000	0.000	0.000	0.000
33	E	181	ILE	0	-0.050	-0.026	27.324	0.494	0.494	0.000	0.000	0.000	0.000
34	E	183	ALA	0	0.010	-0.003	23.945	0.438	0.438	0.000	0.000	0.000	0.000
35	E	184	GLY	0	0.029	0.042	22.630	-0.551	-0.551	0.000	0.000	0.000	0.000
36	E	185	ALA	0	-0.051	-0.020	22.549	0.647	0.647	0.000	0.000	0.000	0.000
37	E	186	SER	0	-0.051	-0.053	23.246	0.284	0.284	0.000	0.000	0.000	0.000
38	E	187	GLY	0	0.057	0.030	20.868	0.188	0.188	0.000	0.000	0.000	0.000
39	E	188	VAL	0	-0.044	-0.018	17.944	-0.860	-0.860	0.000	0.000	0.000	0.000
40	E	189	SER	0	-0.012	-0.021	15.880	1.222	1.222	0.000	0.000	0.000	0.000
41	E	190	SER	0	0.000	0.012	15.136	-0.658	-0.658	0.000	0.000	0.000	0.000
42	E	220	CYS	0	-0.041	-0.002	11.037	-1.655	-1.655	0.000	0.000	0.000	0.000
43	E	192	MET	0	0.061	0.009	9.355	-0.297	-0.297	0.000	0.000	0.000	0.000
44	E	193	GLY	0	0.011	0.011	9.335	-2.668	-2.668	0.000	0.000	0.000	0.000
45	E	194	ASP	-1	-0.872	-0.915	11.192	-20.894	-20.894	0.000	0.000	0.000	0.000
46	E	195	SER	0	-0.001	-0.006	14.052	1.575	1.575	0.000	0.000	0.000	0.000
47	E	196	GLY	0	-0.036	-0.023	16.666	-0.205	-0.205	0.000	0.000	0.000	0.000
48	E	197	GLY	0	0.033	0.021	18.194	0.636	0.636	0.000	0.000	0.000	0.000
49	E	198	PRO	0	-0.018	0.002	19.325	0.525	0.525	0.000	0.000	0.000	0.000
50	E	199	LEU	0	0.035	0.033	21.130	-0.476	-0.476	0.000	0.000	0.000	0.000
51	E	200	VAL	0	-0.024	-0.018	23.695	0.582	0.582	0.000	0.000	0.000	0.000
52	E	201	CYS	0	-0.012	0.001	26.431	-0.143	-0.143	0.000	0.000	0.000	0.000
53	E	202	LYS	1	0.941	0.987	29.483	9.977	9.977	0.000	0.000	0.000	0.000
54	E	203	LYS	1	0.936	0.957	31.951	8.518	8.518	0.000	0.000	0.000	0.000
55	E	204	ASN	0	0.010	-0.004	35.474	0.041	0.041	0.000	0.000	0.000	0.000
56	E	205	GLY	0	0.048	0.039	36.089	0.085	0.085	0.000	0.000	0.000	0.000
57	E	206	ALA	0	-0.016	-0.004	33.313	-0.149	-0.149	0.000	0.000	0.000	0.000
58	E	207	TRP	0	-0.012	-0.018	27.489	0.009	0.009	0.000	0.000	0.000	0.000
59	E	208	THR	0	0.020	0.012	30.611	0.170	0.170	0.000	0.000	0.000	0.000
60	E	209	LEU	0	0.007	-0.003	24.896	-0.236	-0.236	0.000	0.000	0.000	0.000
61	E	210	VAL	0	-0.040	-0.022	27.797	0.365	0.365	0.000	0.000	0.000	0.000
62	E	211	GLY	0	0.040	0.013	25.763	0.303	0.303	0.000	0.000	0.000	0.000
63	E	212	ILE	0	-0.005	0.010	22.358	-0.146	-0.146	0.000	0.000	0.000	0.000
64	E	213	VAL	0	-0.031	-0.014	16.934	0.322	0.322	0.000	0.000	0.000	0.000
65	E	214	SER	0	-0.043	-0.016	20.206	-0.147	-0.147	0.000	0.000	0.000	0.000
66	E	215	TRP	0	0.018	-0.007	19.238	-0.293	-0.293	0.000	0.000	0.000	0.000
67	E	216	GLY	0	0.023	-0.003	19.286	0.397	0.397	0.000	0.000	0.000	0.000
68	E	217	SER	0	-0.038	-0.018	17.894	-0.547	-0.547	0.000	0.000	0.000	0.000
69	E	218	SER	0	0.045	0.032	16.783	-1.488	-1.488	0.000	0.000	0.000	0.000
70	E	219	THR	0	-0.066	-0.045	13.900	-1.471	-1.471	0.000	0.000	0.000	0.000
71	E	221	SER	0	0.069	0.049	15.061	-0.415	-0.415	0.000	0.000	0.000	0.000
72	E	222	THR	0	0.018	-0.005	16.456	0.978	0.978	0.000	0.000	0.000	0.000
73	E	223	SER	0	-0.025	-0.013	19.081	0.540	0.540	0.000	0.000	0.000	0.000
74	E	224	THR	0	0.001	0.018	21.040	0.849	0.849	0.000	0.000	0.000	0.000
75	E	225	PRO	0	-0.013	0.004	21.652	-0.597	-0.597	0.000	0.000	0.000	0.000
76	E	226	GLY	0	0.106	0.069	20.831	-0.210	-0.210	0.000	0.000	0.000	0.000
77	E	227	VAL	0	-0.001	-0.013	21.525	0.810	0.810	0.000	0.000	0.000	0.000
78	E	228	TYR	0	-0.015	0.004	19.665	-0.473	-0.473	0.000	0.000	0.000	0.000
79	E	229	ALA	0	0.030	0.012	24.244	0.535	0.535	0.000	0.000	0.000	0.000
80	E	230	ARG	1	0.781	0.874	26.690	9.456	9.456	0.000	0.000	0.000	0.000
81	E	231	VAL	0	0.050	0.018	28.081	0.321	0.321	0.000	0.000	0.000	0.000
82	E	232	THR	0	-0.012	-0.034	30.713	0.164	0.164	0.000	0.000	0.000	0.000
83	E	233	ALA	0	-0.057	-0.022	33.177	0.286	0.286	0.000	0.000	0.000	0.000
84	E	234	LEU	0	0.009	0.000	29.645	0.128	0.128	0.000	0.000	0.000	0.000
85	E	235	VAL	0	0.008	0.020	33.572	0.026	0.026	0.000	0.000	0.000	0.000
86	E	236	ASN	0	0.013	-0.004	34.780	0.081	0.081	0.000	0.000	0.000	0.000
87	E	237	TRP	0	0.013	0.019	30.775	-0.076	-0.076	0.000	0.000	0.000	0.000
88	E	238	VAL	0	0.004	0.014	31.677	0.004	0.004	0.000	0.000	0.000	0.000
89	E	239	GLN	0	0.010	0.005	34.489	0.143	0.143	0.000	0.000	0.000	0.000
90	E	240	GLN	0	0.061	0.053	37.739	0.049	0.049	0.000	0.000	0.000	0.000
91	E	241	THR	0	0.061	0.036	34.187	0.146	0.146	0.000	0.000	0.000	0.000
92	E	242	LEU	0	-0.040	-0.027	33.558	0.025	0.025	0.000	0.000	0.000	0.000
93	E	243	ALA	0	-0.030	-0.008	37.318	0.111	0.111	0.000	0.000	0.000	0.000
94	E	244	ALA	0	-0.075	-0.032	40.286	0.181	0.181	0.000	0.000	0.000	0.000
95	E	245	ASN	-1	-0.906	-0.927	37.245	-7.911	-7.911	0.000	0.000	0.000	0.000
96	C	1303	SO4	-2	-1.817	-1.902	35.308	-16.785	-16.785	0.000	0.000	0.000	0.000
97	E	1300	SO4	-2	-1.640	-1.788	21.033	-28.344	-28.344	0.000	0.000	0.000	0.000
98	F	1301	SO4	-2	-1.721	-1.851	22.021	-25.954	-25.954	0.000	0.000	0.000	0.000
99	A	368	HOH	0	0.023	0.013	29.983	-0.004	-0.004	0.000	0.000	0.000	0.000
100	C	1306	HOH	0	0.035	0.017	26.125	-0.148	-0.148	0.000	0.000	0.000	0.000
101	C	1307	HOH	0	-0.046	-0.025	15.687	0.356	0.356	0.000	0.000	0.000	0.000
102	C	1310	HOH	0	0.035	0.026	15.963	0.216	0.216	0.000	0.000	0.000	0.000
103	C	1323	HOH	0	-0.027	-0.022	13.048	-0.524	-0.524	0.000	0.000	0.000	0.000
104	C	1328	HOH	0	0.035	0.013	13.908	-0.152	-0.152	0.000	0.000	0.000	0.000
105	C	1331	HOH	0	0.020	0.016	37.252	-0.039	-0.039	0.000	0.000	0.000	0.000
106	C	1334	HOH	0	-0.019	-0.016	27.273	0.105	0.105	0.000	0.000	0.000	0.000
107	C	1344	HOH	0	-0.050	-0.024	35.594	0.019	0.019	0.000	0.000	0.000	0.000
108	C	1384	HOH	0	0.026	0.021	29.340	0.015	0.015	0.000	0.000	0.000	0.000
109	C	1394	HOH	0	0.019	0.006	39.344	-0.050	-0.050	0.000	0.000	0.000	0.000
110	C	1434	HOH	0	0.038	0.032	36.347	0.041	0.041	0.000	0.000	0.000	0.000
111	C	1439	HOH	0	0.038	0.017	11.776	-0.409	-0.409	0.000	0.000	0.000	0.000
112	E	1301	HOH	0	-0.006	-0.008	28.160	-0.155	-0.155	0.000	0.000	0.000	0.000
113	E	1302	HOH	0	-0.033	-0.024	22.316	0.105	0.105	0.000	0.000	0.000	0.000
114	E	1303	HOH	0	0.006	0.002	30.656	0.110	0.110	0.000	0.000	0.000	0.000
115	E	1304	HOH	0	0.006	-0.003	20.160	0.319	0.319	0.000	0.000	0.000	0.000
116	E	1305	HOH	0	0.007	0.000	13.484	0.489	0.489	0.000	0.000	0.000	0.000
117	E	1306	HOH	0	-0.006	-0.001	36.991	0.022	0.022	0.000	0.000	0.000	0.000
118	E	1307	HOH	0	0.021	0.016	22.458	-0.124	-0.124	0.000	0.000	0.000	0.000
119	E	1308	HOH	0	-0.011	-0.023	30.276	-0.147	-0.147	0.000	0.000	0.000	0.000
120	E	1310	HOH	0	-0.038	-0.026	39.931	-0.055	-0.055	0.000	0.000	0.000	0.000
121	E	1311	HOH	0	-0.016	-0.015	32.609	0.022	0.022	0.000	0.000	0.000	0.000
122	E	1312	HOH	0	-0.017	-0.010	36.133	0.006	0.006	0.000	0.000	0.000	0.000
123	E	1313	HOH	0	-0.016	-0.012	19.806	-0.334	-0.334	0.000	0.000	0.000	0.000
124	E	1314	HOH	0	0.039	0.026	36.136	-0.085	-0.085	0.000	0.000	0.000	0.000
125	E	1315	HOH	0	-0.039	-0.026	14.810	-0.256	-0.256	0.000	0.000	0.000	0.000
126	E	1316	HOH	0	0.021	0.015	13.849	-0.053	-0.053	0.000	0.000	0.000	0.000
127	E	1317	HOH	0	0.019	0.014	6.772	-1.804	-1.804	0.000	0.000	0.000	0.000
128	E	1318	HOH	0	-0.050	-0.032	34.970	0.000	0.000	0.000	0.000	0.000	0.000
129	E	1319	HOH	0	0.009	0.006	36.293	-0.113	-0.113	0.000	0.000	0.000	0.000
130	E	1320	HOH	0	-0.010	-0.034	20.030	-0.086	-0.086	0.000	0.000	0.000	0.000
131	E	1322	HOH	0	0.025	0.005	32.185	0.076	0.076	0.000	0.000	0.000	0.000
132	E	1323	HOH	0	-0.023	-0.019	13.845	-0.302	-0.302	0.000	0.000	0.000	0.000
133	E	1324	HOH	0	-0.038	-0.024	7.407	-0.587	-0.587	0.000	0.000	0.000	0.000
134	E	1325	HOH	0	0.010	0.005	34.506	-0.056	-0.056	0.000	0.000	0.000	0.000
135	E	1326	HOH	0	0.031	0.032	36.366	-0.047	-0.047	0.000	0.000	0.000	0.000
136	E	1327	HOH	0	0.016	0.015	23.043	0.186	0.186	0.000	0.000	0.000	0.000
137	E	1328	HOH	0	-0.019	-0.016	13.902	0.041	0.041	0.000	0.000	0.000	0.000
138	E	1329	HOH	0	-0.017	-0.022	20.394	0.216	0.216	0.000	0.000	0.000	0.000
139	E	1330	HOH	0	-0.005	-0.005	16.137	-0.275	-0.275	0.000	0.000	0.000	0.000
140	E	1332	HOH	0	0.043	0.043	18.106	0.087	0.087	0.000	0.000	0.000	0.000
141	E	1333	HOH	0	0.015	0.007	15.595	-0.484	-0.484	0.000	0.000	0.000	0.000
142	E	1334	HOH	0	0.000	-0.005	32.268	-0.127	-0.127	0.000	0.000	0.000	0.000
143	E	1335	HOH	0	-0.031	-0.024	41.653	0.040	0.040	0.000	0.000	0.000	0.000
144	E	1336	HOH	0	-0.040	-0.056	19.550	0.127	0.127	0.000	0.000	0.000	0.000
145	E	1337	HOH	0	0.000	-0.006	23.818	0.124	0.124	0.000	0.000	0.000	0.000
146	E	1338	HOH	0	0.018	0.017	18.167	0.304	0.304	0.000	0.000	0.000	0.000
147	E	1339	HOH	0	0.030	0.017	35.941	-0.030	-0.030	0.000	0.000	0.000	0.000
148	E	1345	HOH	0	0.015	0.010	34.471	0.020	0.020	0.000	0.000	0.000	0.000
149	E	1346	HOH	0	-0.032	-0.024	25.682	0.201	0.201	0.000	0.000	0.000	0.000
150	E	1347	HOH	0	0.018	0.013	21.491	-0.192	-0.192	0.000	0.000	0.000	0.000
151	E	1348	HOH	0	-0.022	-0.028	20.658	-0.354	-0.354	0.000	0.000	0.000	0.000
152	E	1349	HOH	0	0.028	0.021	37.411	0.058	0.058	0.000	0.000	0.000	0.000
153	E	1350	HOH	0	0.014	0.012	42.255	-0.037	-0.037	0.000	0.000	0.000	0.000
154	E	1354	HOH	0	0.015	0.024	34.775	0.048	0.048	0.000	0.000	0.000	0.000
155	E	1355	HOH	0	-0.028	-0.021	39.104	0.001	0.001	0.000	0.000	0.000	0.000
156	E	1356	HOH	0	-0.038	-0.024	35.614	-0.046	-0.046	0.000	0.000	0.000	0.000
157	E	1359	HOH	0	-0.036	-0.026	40.758	-0.062	-0.062	0.000	0.000	0.000	0.000
158	E	1361	HOH	0	-0.030	-0.019	5.294	3.582	3.582	0.000	0.000	0.000	0.000
159	E	1363	HOH	0	0.040	0.032	32.539	0.053	0.053	0.000	0.000	0.000	0.000
160	E	1367	HOH	0	0.015	0.013	25.487	-0.028	-0.028	0.000	0.000	0.000	0.000
161	E	1368	HOH	0	0.025	0.028	22.097	-0.013	-0.013	0.000	0.000	0.000	0.000
162	E	1369	HOH	0	0.004	0.002	27.071	0.194	0.194	0.000	0.000	0.000	0.000
163	E	1370	HOH	0	0.052	0.039	1.704	-24.143	-31.875	15.581	-5.163	-2.686	-0.049
164	E	1371	HOH	0	-0.036	-0.036	33.100	-0.115	-0.115	0.000	0.000	0.000	0.000
165	E	1373	HOH	0	0.002	0.012	18.906	-0.302	-0.302	0.000	0.000	0.000	0.000
166	E	1375	HOH	0	0.033	0.027	37.567	-0.108	-0.108	0.000	0.000	0.000	0.000
167	E	1376	HOH	0	-0.012	-0.021	34.801	-0.105	-0.105	0.000	0.000	0.000	0.000
168	E	1377	HOH	0	0.034	0.020	36.576	-0.102	-0.102	0.000	0.000	0.000	0.000
169	E	1378	HOH	0	-0.053	-0.037	36.784	0.096	0.096	0.000	0.000	0.000	0.000
170	E	1380	HOH	0	0.010	0.012	16.005	0.452	0.452	0.000	0.000	0.000	0.000
171	E	1383	HOH	0	0.007	0.000	38.013	-0.057	-0.057	0.000	0.000	0.000	0.000
172	E	1384	HOH	0	-0.029	-0.023	13.089	-0.053	-0.053	0.000	0.000	0.000	0.000
173	E	1385	HOH	0	-0.029	-0.020	39.174	0.083	0.083	0.000	0.000	0.000	0.000
174	E	1386	HOH	0	-0.037	-0.023	25.398	0.150	0.150	0.000	0.000	0.000	0.000
175	E	1391	HOH	0	-0.037	-0.029	28.611	0.157	0.157	0.000	0.000	0.000	0.000
176	E	1394	HOH	0	-0.019	-0.016	32.007	-0.075	-0.075	0.000	0.000	0.000	0.000
177	E	1396	HOH	0	-0.012	-0.010	3.844	4.951	5.210	0.000	-0.137	-0.122	0.000
178	E	1397	HOH	0	-0.032	-0.020	37.164	-0.089	-0.089	0.000	0.000	0.000	0.000
179	E	1400	HOH	0	0.022	0.016	40.379	0.000	0.000	0.000	0.000	0.000	0.000
180	E	1402	HOH	0	-0.026	-0.021	30.176	0.136	0.136	0.000	0.000	0.000	0.000
181	E	1406	HOH	0	-0.003	-0.002	26.101	0.184	0.184	0.000	0.000	0.000	0.000
182	E	1407	HOH	0	-0.080	-0.050	37.815	-0.016	-0.016	0.000	0.000	0.000	0.000
183	E	1408	HOH	0	-0.033	-0.030	9.602	0.158	0.158	0.000	0.000	0.000	0.000
184	E	1412	HOH	0	-0.030	-0.015	38.345	-0.009	-0.009	0.000	0.000	0.000	0.000
185	E	1413	HOH	0	-0.022	-0.025	24.059	0.192	0.192	0.000	0.000	0.000	0.000
186	E	1414	HOH	0	-0.021	-0.017	28.720	0.036	0.036	0.000	0.000	0.000	0.000
187	E	1415	HOH	0	-0.026	-0.014	36.890	-0.085	-0.085	0.000	0.000	0.000	0.000
188	E	1416	HOH	0	-0.016	-0.013	29.225	0.158	0.158	0.000	0.000	0.000	0.000
189	E	1417	HOH	0	-0.053	-0.036	15.791	0.435	0.435	0.000	0.000	0.000	0.000
190	E	1418	HOH	0	-0.029	-0.018	4.240	-4.502	-4.438	0.000	-0.027	-0.036	0.000
191	E	1419	HOH	0	0.023	0.025	8.580	0.418	0.418	0.000	0.000	0.000	0.000
192	E	1423	HOH	0	-0.045	-0.043	38.502	0.016	0.016	0.000	0.000	0.000	0.000
193	E	1425	HOH	0	-0.018	-0.014	38.964	-0.026	-0.026	0.000	0.000	0.000	0.000
194	D	2309	HOH	0	0.038	0.021	3.260	-7.394	-6.381	0.088	-0.663	-0.437	-0.005
195	D	2452	HOH	0	-0.017	-0.009	7.965	0.825	0.825	0.000	0.000	0.000	0.000
196	F	1352	HOH	0	-0.061	-0.046	23.801	0.157	0.157	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:149:ALA)