FMO DATABASE

FMODB ID: 7J79K

Calculation Name: 6XR3-A-Xray183

Preferred Name:

Target Type:

Ligand Name: n-[(2s)-1-({(1s,2s)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1h-indole-2-carboxamide

ligand 3-letter code: V7G

PDB ID: 6XR3

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-16

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	391
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4822545.704774
FMO2-HF: Nuclear repulsion	4692280.443841
FMO2-HF: Total energy	-130265.260933
FMO2-MP2: Total energy	-130628.124797

3D Structure

Snapshot

Ligand structure

V7G

Ligand Interaction

Ligand binding energy (frag 1-144,146-305 : frag 306)

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.
-170.2472	-125.6014	95.0910	-42.0893	-97.6475	0.1216

Interactive mode: IFIE and PIEDA for fragment #306(A:401:V7G )

Summations of interaction energy for fragment #306(A:401:V7G )

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.
-190.577	-150.327	115.431	-50.11	-105.571	-0.126

Interaction energy analysis for fragmet #306(A:401:V7G )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.219 / q_NPA : -0.235

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

Sort

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].
1	A	1	SER	1	0.859	0.914	34.607	-0.338	-0.338	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.072	0.045	31.140	0.010	0.010	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.058	0.038	25.689	0.000	0.000	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.924	0.971	23.364	-0.553	-0.553	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.886	0.953	17.451	-0.823	-0.823	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.030	0.014	20.595	0.045	0.045	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.046	0.023	17.732	0.005	0.005	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.036	-0.012	19.603	-0.104	-0.104	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.018	-0.002	20.105	0.092	0.092	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.011	-0.029	18.034	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.039	0.020	19.672	0.052	0.052	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.903	0.952	21.500	-0.649	-0.649	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.052	0.036	15.698	-0.050	-0.050	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.800	-0.871	16.957	1.283	1.283	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.019	-0.007	17.596	0.029	0.029	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.080	-0.019	17.338	-0.145	-0.145	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.030	0.009	11.045	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	0.003	13.297	-0.180	-0.180	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.025	0.009	10.514	0.608	0.608	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.031	-0.021	9.269	-0.407	-0.407	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.013	-0.008	9.039	0.417	0.417	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.047	-0.018	7.050	-0.255	-0.255	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.025	0.001	7.250	-0.300	-0.300	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.025	-0.016	5.092	0.271	0.271	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.025	0.016	2.687	-0.984	0.060	2.837	-0.874	-3.006	0.006
26	A	26	THR	0	0.021	0.008	5.097	-0.731	-0.615	-0.001	-0.008	-0.107	0.000
27	A	27	LEU	0	-0.037	0.002	3.122	0.189	1.455	1.051	-0.397	-1.919	-0.001
28	A	28	ASN	0	-0.021	-0.028	5.885	-2.400	-2.400	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.038	0.009	8.376	-0.282	-0.282	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.028	0.000	11.223	0.132	0.132	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.021	-0.013	14.355	-0.187	-0.187	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.008	0.011	17.537	0.043	0.043	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.737	-0.855	20.371	0.343	0.343	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.807	-0.899	22.299	0.235	0.235	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.014	-0.008	17.008	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	0.003	13.142	0.117	0.117	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.033	-0.027	13.197	-0.220	-0.220	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.001	-0.007	7.724	0.421	0.421	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.056	0.028	4.681	-0.743	-0.415	0.002	-0.041	-0.288	0.000
40	A	40	ARG	1	0.837	0.891	5.888	1.708	1.708	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.004	-0.038	2.453	-12.416	-7.873	7.647	-3.457	-8.733	-0.027
42	A	42	VAL	0	-0.001	-0.001	2.678	-6.135	-3.836	1.154	-1.136	-2.318	-0.014
43	A	43	ILE	0	-0.025	-0.010	4.271	0.633	0.791	-0.001	-0.005	-0.152	0.000
44	A	44	CYS	0	-0.062	-0.006	2.856	0.693	1.331	0.064	-0.128	-0.574	0.000
45	A	45	THR	0	0.007	0.001	3.891	-0.841	-0.468	0.001	-0.125	-0.249	-0.001
46	A	46	SER	0	0.011	-0.002	5.359	-0.641	-0.641	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.940	-0.991	6.219	-1.495	-1.495	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.918	-0.957	8.033	-1.790	-1.790	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.003	0.009	2.623	-5.293	-2.442	2.849	-1.034	-4.666	0.008
50	A	50	LEU	0	-0.014	-0.002	4.447	-0.267	-0.075	-0.001	-0.018	-0.173	0.000
51	A	51	ASN	0	-0.051	-0.049	6.342	0.389	0.389	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.074	0.068	4.749	0.161	0.264	-0.001	-0.003	-0.099	0.000
53	A	53	ASN	0	-0.019	-0.018	7.859	0.190	0.190	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.032	-0.029	3.585	-0.767	-0.420	0.003	-0.045	-0.305	0.000
55	A	55	GLU	-1	-0.881	-0.963	10.230	-1.154	-1.154	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.814	-0.870	13.922	-0.973	-0.973	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.016	0.008	7.922	0.031	0.031	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.029	-0.007	11.407	0.053	0.053	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.013	0.001	12.978	0.136	0.136	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.784	0.871	13.911	1.062	1.062	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.831	0.939	9.325	1.754	1.754	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.027	0.006	14.314	0.087	0.087	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.033	0.001	15.430	-0.073	-0.073	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.011	0.006	16.391	0.045	0.045	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.036	-0.017	12.531	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.024	0.021	9.643	-0.077	-0.077	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.002	0.026	12.735	0.041	0.041	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.025	-0.005	13.176	0.136	0.136	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.043	-0.027	15.219	-0.155	-0.155	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.061	0.034	15.632	0.192	0.192	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.050	0.012	17.558	-0.105	-0.105	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.059	-0.036	18.058	0.079	0.079	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.000	0.023	20.428	-0.080	-0.080	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.005	-0.013	19.179	0.008	0.008	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.005	0.013	18.466	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.871	0.918	18.839	-0.116	-0.116	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.028	0.013	15.296	0.012	0.012	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.084	-0.040	18.703	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.022	0.001	19.223	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.044	-0.026	14.425	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.038	0.000	15.279	0.010	0.010	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.010	0.029	11.655	-0.159	-0.159	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.027	0.041	13.530	0.104	0.104	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.021	0.009	12.079	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.004	0.025	6.743	-0.201	-0.201	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.005	0.008	7.726	-0.407	-0.407	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.031	-0.026	8.978	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.895	0.952	11.079	0.299	0.299	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.010	0.001	11.630	-0.095	-0.095	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.810	0.909	15.433	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.019	-0.005	17.784	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.837	-0.909	20.456	0.194	0.194	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.015	0.000	23.212	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.005	-0.003	23.071	0.026	0.026	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.001	0.004	20.267	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.012	0.002	23.648	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.880	0.945	23.060	-0.617	-0.617	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.018	0.028	22.787	0.075	0.075	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.033	-0.005	22.081	-0.057	-0.057	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.929	0.960	25.079	-0.410	-0.410	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.084	-0.076	21.357	0.063	0.063	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.890	0.950	23.061	-0.557	-0.557	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.033	0.001	17.926	0.102	0.102	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.031	0.020	19.759	-0.080	-0.080	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.827	0.910	13.831	-0.219	-0.219	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.009	0.012	15.966	-0.072	-0.072	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.049	0.044	18.955	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.058	0.032	18.682	0.090	0.090	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.075	0.042	19.015	-0.082	-0.082	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.048	0.014	19.745	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.018	-0.026	17.568	0.086	0.086	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.003	0.009	11.637	-0.081	-0.081	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.015	0.003	15.496	0.027	0.027	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.018	0.016	8.977	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.008	0.008	12.362	-0.189	-0.189	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.049	0.052	8.687	0.371	0.371	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.049	-0.020	8.833	-1.058	-1.058	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.002	-0.015	5.618	1.769	1.769	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.018	-0.012	8.086	-0.311	-0.311	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.046	0.023	9.789	-0.508	-0.508	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.074	-0.008	11.625	-0.427	-0.427	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.003	-0.035	12.138	0.355	0.355	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.055	0.001	11.644	-0.177	-0.177	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.041	0.001	13.335	-0.306	-0.306	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.038	-0.011	13.219	0.299	0.299	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.016	-0.014	7.645	-0.281	-0.281	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.023	0.003	14.190	0.225	0.225	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.024	0.010	11.293	0.207	0.207	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.028	0.012	13.986	-0.142	-0.142	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.030	12.903	0.155	0.155	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.725	0.831	13.727	-0.839	-0.839	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.024	0.001	16.196	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.019	0.031	13.356	0.092	0.092	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.017	0.018	13.725	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.008	0.003	10.202	0.061	0.061	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.003	-0.004	8.207	-0.180	-0.180	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.923	0.966	8.856	-0.351	-0.351	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.063	0.044	7.461	-0.222	-0.222	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.016	0.012	6.763	-0.985	-0.985	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.007	0.008	2.714	-2.329	-0.834	1.070	-0.824	-1.741	0.010
141	A	141	LEU	0	0.046	0.042	2.663	-8.480	-6.275	0.610	-0.997	-1.818	-0.005
142	A	142	ASN	0	0.061	0.019	2.277	0.651	4.840	1.608	-1.897	-3.900	-0.005
143	A	143	GLY	0	0.048	0.025	1.954	0.570	1.206	1.137	-0.137	-1.636	0.002
144	A	144	SER	0	0.006	0.023	2.839	-0.010	2.376	0.459	-0.776	-2.068	0.001
146	A	146	GLY	0	0.059	0.014	3.645	-3.456	-0.718	-0.022	-1.156	-1.560	-0.004
147	A	147	SER	0	-0.077	-0.028	6.813	-1.162	-1.162	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.003	-0.015	8.725	-0.182	-0.182	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.017	-0.006	11.524	0.165	0.165	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.038	-0.038	13.424	-0.252	-0.252	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.026	0.019	17.197	0.012	0.012	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.038	-0.024	20.506	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.866	-0.923	23.651	0.460	0.460	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.045	0.008	27.149	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.835	-0.928	28.573	0.494	0.494	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.075	0.012	26.449	0.023	0.023	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.012	0.011	19.954	0.024	0.024	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.022	0.011	21.464	-0.074	-0.074	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.044	0.017	16.158	0.091	0.091	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.003	0.010	15.390	-0.134	-0.134	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.014	0.019	6.546	-0.829	-0.829	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.005	0.022	8.472	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.023	0.004	1.756	-19.093	-23.381	12.148	-3.873	-3.987	0.040
164	A	164	HIS	0	-0.007	-0.016	3.431	-3.014	-1.407	0.024	-0.528	-1.103	-0.001
165	A	165	MET	0	0.037	0.027	1.949	-28.165	-20.970	13.495	-7.508	-13.182	-0.025
166	A	166	GLU	-1	-0.850	-0.886	2.058	-25.104	-21.692	12.709	-4.863	-11.259	-0.028
167	A	167	LEU	0	-0.018	0.012	1.759	-16.518	-20.257	12.947	-4.786	-4.423	-0.052
168	A	168	PRO	0	0.007	-0.022	2.421	-4.136	-2.010	1.220	-0.885	-2.461	0.008
169	A	169	THR	0	-0.052	-0.028	3.579	0.249	0.360	0.016	0.018	-0.145	0.000
170	A	170	GLY	0	0.055	0.042	5.795	0.383	0.383	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.054	0.008	6.522	0.693	0.693	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.047	-0.047	2.994	0.165	1.932	0.226	-0.710	-1.283	0.005
173	A	173	ALA	0	0.029	0.014	6.230	-1.234	-1.234	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.040	-0.001	6.327	0.495	0.495	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.058	-0.018	7.754	-0.319	-0.319	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.733	-0.855	10.255	0.591	0.591	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.011	0.006	12.376	-0.081	-0.081	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.882	-0.878	14.528	0.093	0.093	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.055	0.029	10.669	-0.148	-0.148	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.013	-0.014	10.487	-0.316	-0.316	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.046	0.015	4.236	-0.011	0.175	-0.001	-0.018	-0.167	0.000
182	A	182	TYR	0	-0.063	-0.007	10.276	-0.107	-0.107	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.076	0.038	10.980	0.075	0.075	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.001	0.013	12.167	-0.093	-0.093	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.025	0.008	6.845	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.011	0.023	6.155	-0.142	-0.142	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.711	-0.796	2.269	-3.038	-2.535	1.451	-0.646	-1.308	0.002
188	A	188	ARG	1	0.871	0.952	2.641	0.453	0.330	0.891	1.134	-1.901	-0.005
189	A	189	GLN	0	0.065	0.045	1.859	-19.252	-17.103	14.148	-5.240	-11.058	-0.040
190	A	190	THR	0	-0.022	-0.011	2.549	-2.627	0.005	2.727	-0.973	-4.386	-0.008
191	A	191	ALA	0	0.010	0.019	2.428	-1.637	1.508	2.467	-0.755	-4.858	0.009
192	A	192	GLN	0	0.039	0.015	3.730	-2.416	-2.360	0.158	0.601	-0.815	0.005
193	A	193	ALA	0	-0.001	-0.004	6.477	-0.276	-0.276	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.027	0.018	9.046	0.037	0.037	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.023	0.013	11.248	-0.081	-0.081	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.006	-0.002	14.377	0.018	0.018	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.789	-0.904	15.611	0.547	0.547	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.036	-0.018	17.499	-0.041	-0.041	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.014	-0.001	20.663	0.061	0.061	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.003	18.964	-0.030	-0.030	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.014	-0.031	23.390	0.011	0.011	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.017	0.003	26.098	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.014	0.006	21.563	-0.035	-0.035	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.002	0.016	25.224	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.014	-0.010	26.954	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.016	0.018	27.345	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.022	-0.021	26.160	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.004	0.000	28.288	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.009	-0.023	31.578	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.017	29.557	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.008	0.011	31.416	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.009	0.010	32.808	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.023	-0.003	33.692	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.089	-0.055	32.065	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.035	0.029	35.374	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.857	-0.887	33.777	0.237	0.237	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.944	0.947	36.729	-0.182	-0.182	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.052	-0.032	33.163	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.008	-0.002	34.337	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.009	0.013	37.520	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.020	-0.021	39.898	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.938	0.964	42.726	-0.091	-0.091	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.050	-0.013	43.114	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.053	0.009	42.559	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.054	-0.035	38.605	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.004	-0.022	41.915	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.074	0.017	35.418	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.005	-0.008	37.435	0.008	0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.852	-0.901	37.721	0.084	0.084	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.058	-0.028	31.759	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.042	-0.004	33.418	0.013	0.013	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.004	0.014	32.835	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.033	-0.015	33.174	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.031	0.019	29.957	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.050	0.021	28.689	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.821	0.911	28.091	-0.056	-0.056	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.018	0.012	27.697	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.047	-0.018	20.745	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.016	0.005	23.961	0.030	0.030	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.822	-0.850	23.816	0.263	0.263	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.005	0.012	26.625	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.003	0.006	29.469	0.022	0.022	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.022	-0.010	31.039	-0.021	-0.021	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.040	33.393	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.853	-0.926	32.273	0.204	0.204	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.011	-0.014	27.122	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.033	-0.018	31.843	0.011	0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.823	-0.897	35.201	0.190	0.190	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.031	-0.008	29.560	0.011	0.011	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.040	-0.002	30.515	0.018	0.018	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.045	0.034	33.733	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.047	-0.041	34.980	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.034	0.017	30.948	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.047	-0.023	35.646	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.008	-0.008	38.377	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.039	-0.009	36.543	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.057	-0.048	36.961	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.012	0.015	40.147	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.034	0.011	38.827	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.058	0.065	39.515	0.013	0.013	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.062	0.016	35.267	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.014	-0.021	37.317	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.757	-0.841	39.436	0.136	0.136	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.003	0.027	34.407	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.062	-0.034	35.198	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.016	-0.012	36.158	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.004	-0.010	36.308	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.016	0.002	29.931	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.908	0.954	33.687	-0.117	-0.117	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.872	-0.920	35.744	0.116	0.116	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	-0.013	32.103	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.051	-0.021	29.186	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.054	-0.016	32.429	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.043	-0.013	35.082	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.037	0.039	32.245	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.018	-0.006	28.480	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.068	-0.034	33.406	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.045	0.011	33.295	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.867	0.968	33.814	-0.139	-0.139	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.025	0.002	29.374	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.020	0.028	29.657	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.005	0.013	28.259	0.022	0.022	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.027	0.018	27.306	0.034	0.034	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.058	-0.007	24.584	0.009	0.009	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.039	-0.002	25.790	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.034	0.000	21.533	-0.027	-0.027	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.003	25.330	0.025	0.025	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.729	-0.851	20.397	0.654	0.654	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.747	-0.824	20.037	0.520	0.520	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.759	-0.836	15.696	1.133	1.133	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.033	-0.003	19.961	0.080	0.080	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.006	0.010	22.051	-0.064	-0.064	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.053	-0.010	24.611	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.003	0.012	25.431	-0.018	-0.018	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.738	-0.821	22.322	0.750	0.750	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.007	0.001	25.598	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.043	0.021	28.491	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.921	0.999	22.254	-0.766	-0.766	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.027	-0.053	24.797	-0.030	-0.030	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.067	-0.029	28.979	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.096	-0.050	32.300	-0.024	-0.024	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.023	0.015	31.713	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.056	-0.012	29.971	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.030	-0.015	29.712	0.025	0.025	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.997	-0.984	26.541	0.540	0.540	0.000	0.000	0.000	0.000
307	A	501	HOH	0	-0.001	-0.007	40.301	0.003	0.003	0.000	0.000	0.000	0.000
308	A	516	HOH	0	-0.036	-0.050	43.663	0.004	0.004	0.000	0.000	0.000	0.000
309	A	525	HOH	0	-0.039	-0.038	33.711	0.009	0.009	0.000	0.000	0.000	0.000
310	A	534	HOH	0	-0.021	-0.035	32.440	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	536	HOH	0	-0.002	-0.007	7.608	0.139	0.139	0.000	0.000	0.000	0.000
312	A	537	HOH	0	-0.004	-0.020	5.714	-0.588	-0.588	0.000	0.000	0.000	0.000
313	A	541	HOH	0	0.005	-0.002	31.640	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	545	HOH	0	-0.049	-0.045	15.466	-0.074	-0.074	0.000	0.000	0.000	0.000
315	A	548	HOH	0	-0.001	-0.003	22.907	0.005	0.005	0.000	0.000	0.000	0.000
316	A	550	HOH	0	-0.038	-0.028	18.860	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	552	HOH	0	-0.010	-0.010	23.213	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	554	HOH	0	0.033	0.015	24.363	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	555	HOH	0	-0.044	-0.060	13.303	0.076	0.076	0.000	0.000	0.000	0.000
320	A	557	HOH	0	0.001	-0.020	15.814	-0.038	-0.038	0.000	0.000	0.000	0.000
321	A	559	HOH	0	-0.014	-0.036	11.624	0.010	0.010	0.000	0.000	0.000	0.000
322	A	560	HOH	0	-0.010	-0.025	14.002	-0.027	-0.027	0.000	0.000	0.000	0.000
323	A	563	HOH	0	-0.052	-0.041	9.046	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	569	HOH	0	-0.017	-0.021	39.342	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	570	HOH	0	-0.040	-0.053	19.562	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	573	HOH	0	-0.065	-0.052	22.094	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	576	HOH	0	-0.030	-0.029	22.920	-0.020	-0.020	0.000	0.000	0.000	0.000
328	A	578	HOH	0	-0.058	-0.046	21.265	-0.032	-0.032	0.000	0.000	0.000	0.000
329	A	579	HOH	0	-0.020	-0.016	14.036	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	583	HOH	0	0.006	-0.003	24.285	-0.021	-0.021	0.000	0.000	0.000	0.000
331	A	584	HOH	0	-0.011	-0.017	12.692	-0.020	-0.020	0.000	0.000	0.000	0.000
332	A	588	HOH	0	0.002	-0.008	23.063	0.010	0.010	0.000	0.000	0.000	0.000
333	A	592	HOH	0	-0.005	-0.001	21.002	-0.016	-0.016	0.000	0.000	0.000	0.000
334	A	594	HOH	0	-0.015	-0.012	12.530	0.002	0.002	0.000	0.000	0.000	0.000
335	A	595	HOH	0	-0.050	-0.039	19.694	-0.019	-0.019	0.000	0.000	0.000	0.000
336	A	596	HOH	0	-0.027	-0.020	20.277	0.027	0.027	0.000	0.000	0.000	0.000
337	A	600	HOH	0	-0.039	-0.042	20.605	-0.023	-0.023	0.000	0.000	0.000	0.000
338	A	602	HOH	0	-0.001	-0.006	6.830	0.384	0.384	0.000	0.000	0.000	0.000
339	A	604	HOH	0	-0.019	-0.026	20.434	0.021	0.021	0.000	0.000	0.000	0.000
340	A	606	HOH	0	-0.017	-0.009	10.561	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	608	HOH	0	-0.037	-0.026	17.241	0.033	0.033	0.000	0.000	0.000	0.000
342	A	611	HOH	0	-0.038	-0.040	12.044	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	612	HOH	0	-0.021	-0.034	10.034	0.143	0.143	0.000	0.000	0.000	0.000
344	A	613	HOH	0	0.017	-0.003	1.874	-18.443	-24.463	19.309	-7.116	-6.173	-0.008
345	A	615	HOH	0	-0.020	-0.046	24.083	0.024	0.024	0.000	0.000	0.000	0.000
346	A	617	HOH	0	-0.012	-0.035	17.246	0.026	0.026	0.000	0.000	0.000	0.000
347	A	619	HOH	0	-0.060	-0.034	27.315	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	623	HOH	0	-0.016	-0.025	20.441	0.030	0.030	0.000	0.000	0.000	0.000
349	A	624	HOH	0	-0.041	-0.039	32.385	0.007	0.007	0.000	0.000	0.000	0.000
350	A	627	HOH	0	-0.020	-0.019	21.955	0.006	0.006	0.000	0.000	0.000	0.000
351	A	628	HOH	0	0.015	0.013	21.630	-0.016	-0.016	0.000	0.000	0.000	0.000
352	A	631	HOH	0	-0.005	-0.043	6.476	0.128	0.128	0.000	0.000	0.000	0.000
353	A	633	HOH	0	-0.022	-0.012	13.638	0.034	0.034	0.000	0.000	0.000	0.000
354	A	635	HOH	0	-0.012	-0.019	13.276	-0.050	-0.050	0.000	0.000	0.000	0.000
355	A	638	HOH	0	0.009	-0.012	5.362	0.236	0.236	0.000	0.000	0.000	0.000
356	A	640	HOH	0	-0.057	-0.053	27.979	0.005	0.005	0.000	0.000	0.000	0.000
357	A	642	HOH	0	-0.008	-0.007	23.472	0.003	0.003	0.000	0.000	0.000	0.000
358	A	645	HOH	0	0.003	-0.002	21.283	-0.037	-0.037	0.000	0.000	0.000	0.000
359	A	646	HOH	0	-0.017	-0.008	26.089	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	647	HOH	0	-0.014	-0.019	22.634	0.007	0.007	0.000	0.000	0.000	0.000
361	A	648	HOH	0	-0.006	-0.018	9.943	0.007	0.007	0.000	0.000	0.000	0.000
362	A	649	HOH	0	0.008	-0.011	18.644	-0.017	-0.017	0.000	0.000	0.000	0.000
363	A	650	HOH	0	-0.036	-0.031	7.423	0.022	0.022	0.000	0.000	0.000	0.000
364	A	652	HOH	0	-0.035	-0.034	22.439	-0.020	-0.020	0.000	0.000	0.000	0.000
365	A	653	HOH	0	-0.009	-0.027	18.597	-0.036	-0.036	0.000	0.000	0.000	0.000
366	A	655	HOH	0	0.014	-0.015	2.791	-1.983	-0.359	1.030	-0.904	-1.750	0.002
367	A	656	HOH	0	0.032	0.016	17.569	-0.011	-0.011	0.000	0.000	0.000	0.000
368	A	657	HOH	0	-0.008	-0.020	25.517	0.006	0.006	0.000	0.000	0.000	0.000
369	A	659	HOH	0	-0.024	-0.029	18.590	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	660	HOH	0	-0.013	-0.021	15.320	0.030	0.030	0.000	0.000	0.000	0.000
371	A	662	HOH	0	-0.005	-0.008	24.935	0.006	0.006	0.000	0.000	0.000	0.000
372	A	663	HOH	0	0.007	-0.004	15.162	-0.026	-0.026	0.000	0.000	0.000	0.000
373	A	665	HOH	0	-0.059	-0.040	9.567	-0.151	-0.151	0.000	0.000	0.000	0.000
374	A	674	HOH	0	-0.018	-0.023	8.260	0.041	0.041	0.000	0.000	0.000	0.000
375	A	680	HOH	0	-0.008	-0.019	26.418	0.002	0.002	0.000	0.000	0.000	0.000
376	A	682	HOH	0	-0.021	-0.013	23.588	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	685	HOH	0	0.025	0.008	16.687	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	686	HOH	0	-0.023	-0.022	17.675	0.036	0.036	0.000	0.000	0.000	0.000
379	A	697	HOH	0	0.019	0.000	26.464	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	698	HOH	0	0.030	0.009	22.968	0.014	0.014	0.000	0.000	0.000	0.000
381	A	714	HOH	0	0.004	-0.016	26.115	-0.007	-0.007	0.000	0.000	0.000	0.000
382	A	719	HOH	0	-0.025	-0.028	33.770	-0.008	-0.008	0.000	0.000	0.000	0.000
383	A	721	HOH	0	-0.005	-0.015	22.622	-0.016	-0.016	0.000	0.000	0.000	0.000
384	A	725	HOH	0	0.043	0.025	21.179	-0.017	-0.017	0.000	0.000	0.000	0.000
385	A	728	HOH	0	-0.016	-0.023	15.400	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	746	HOH	0	0.010	0.003	24.732	-0.015	-0.015	0.000	0.000	0.000	0.000
387	A	748	HOH	0	-0.008	-0.007	20.836	0.008	0.008	0.000	0.000	0.000	0.000
388	A	755	HOH	0	-0.030	-0.028	18.504	0.044	0.044	0.000	0.000	0.000	0.000
389	A	763	HOH	0	-0.026	-0.022	24.429	-0.017	-0.017	0.000	0.000	0.000	0.000
390	A	782	HOH	0	-0.013	-0.010	16.186	-0.028	-0.028	0.000	0.000	0.000	0.000
391	A	808	HOH	0	-0.028	-0.022	22.088	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #306(A:401:V7G )