FMO DATABASE

FMODB ID: 4N1NN

Calculation Name: 7AR6-A-Xray89

Preferred Name:

Target Type:

Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 7AR6

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-01-18

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	393
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4657606.330953
FMO2-HF: Nuclear repulsion	4529302.260003
FMO2-HF: Total energy	-128304.07095
FMO2-MP2: Total energy	-128663.986147

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(A:1:SER )

Summations of interaction energy for fragment #1(A:1:SER )

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.
-4.561	-0.568	0.479	-2.218	-2.253	-0.004

Interaction energy analysis for fragmet #1(A:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.003

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].
3	A	3	PHE	0	0.020	0.004	3.794	-1.685	0.277	-0.016	-1.111	-0.835	0.006
4	A	4	ARG	1	0.949	0.965	6.544	2.507	2.507	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.863	0.934	9.831	0.843	0.843	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.036	-0.004	8.454	0.064	0.064	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.028	0.023	13.527	0.115	0.115	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.000	-0.006	15.483	-0.105	-0.105	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.003	-0.008	16.090	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.019	-0.019	18.577	0.034	0.034	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.026	22.005	0.046	0.046	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.861	0.923	21.210	0.479	0.479	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.063	0.037	25.014	0.034	0.034	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.804	-0.870	23.909	-0.448	-0.448	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.053	-0.015	28.038	0.023	0.023	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.044	-0.021	29.973	0.025	0.025	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.036	0.026	30.099	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.004	0.008	32.983	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.000	-0.007	36.624	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.004	-0.011	38.966	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.025	-0.008	41.730	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.057	-0.019	44.762	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.002	-0.001	47.729	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.006	-0.005	48.870	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.038	0.003	43.630	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.037	0.026	40.300	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.067	-0.023	38.312	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.027	-0.016	34.490	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.028	0.010	36.531	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.011	-0.004	31.035	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.004	-0.009	34.792	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.004	0.004	31.762	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.737	-0.827	35.842	-0.165	-0.165	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.843	-0.903	38.426	-0.137	-0.137	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.005	0.002	40.002	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	-0.006	38.472	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.025	-0.017	36.690	0.012	0.012	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.009	-0.004	37.590	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.028	0.017	37.615	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.845	0.896	40.228	0.134	0.134	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.055	-0.045	39.306	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.023	0.013	42.725	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.066	-0.041	44.371	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.076	-0.021	46.824	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.001	-0.018	47.884	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.022	-0.024	46.705	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.955	-0.963	48.492	-0.095	-0.095	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.762	-0.862	50.230	-0.105	-0.105	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.003	0.003	43.552	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.025	0.013	47.732	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.044	-0.040	49.905	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.033	0.057	47.852	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.006	-0.011	50.959	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.041	-0.021	45.485	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.830	-0.904	50.719	-0.101	-0.101	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.844	-0.913	53.149	-0.081	-0.081	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.060	-0.040	51.034	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.038	-0.020	49.523	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.022	0.026	52.807	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.856	0.934	55.874	0.084	0.084	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.878	0.964	50.733	0.112	0.112	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.019	0.004	53.866	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.043	0.020	50.798	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.023	0.027	50.350	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.026	-0.011	51.601	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.027	0.021	46.171	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.003	0.020	46.543	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.031	0.018	41.135	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.033	-0.008	41.127	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.054	0.023	37.766	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.023	0.013	37.112	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.030	-0.019	37.778	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.024	-0.005	40.899	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.007	0.025	42.182	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.007	0.004	40.098	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.920	0.972	44.725	0.112	0.112	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.006	-0.001	45.875	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.037	-0.027	48.168	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.022	-0.011	48.948	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.028	-0.005	47.495	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.002	0.020	46.796	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.001	0.017	45.984	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.014	0.023	41.070	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.032	-0.009	41.618	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.006	0.010	40.698	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.016	0.017	38.085	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.028	-0.016	41.495	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.884	0.944	41.341	0.125	0.125	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.001	-0.019	42.687	0.010	0.010	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.874	0.957	43.353	0.114	0.114	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.027	0.002	42.037	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.872	-0.927	45.291	-0.123	-0.123	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.034	-0.018	41.708	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.013	-0.005	39.854	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.012	0.011	33.655	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.005	0.015	36.331	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.875	0.932	31.238	0.240	0.240	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.013	0.023	31.184	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.031	0.001	27.856	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.900	0.919	28.383	0.245	0.245	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.058	-0.048	28.476	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.905	0.924	27.937	0.245	0.245	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.008	0.010	30.486	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.002	-0.005	27.566	0.011	0.011	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.837	0.900	30.794	0.156	0.156	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.044	-0.015	25.992	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.039	0.007	27.662	0.014	0.014	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.001	-0.003	26.992	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.041	0.011	24.151	0.013	0.013	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.006	0.018	22.275	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.012	-0.024	18.027	0.016	0.016	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.014	-0.002	21.109	0.022	0.022	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.025	0.021	19.264	-0.055	-0.055	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.005	0.004	21.509	0.052	0.052	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.007	0.014	23.649	-0.042	-0.042	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.036	0.038	25.628	0.040	0.040	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.035	-0.011	28.003	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.039	0.012	30.522	0.017	0.017	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.007	-0.002	34.296	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.041	0.026	35.001	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.069	-0.025	32.575	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.022	27.258	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.062	-0.017	28.005	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.001	23.879	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.026	-0.010	19.295	0.032	0.032	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.007	0.004	19.532	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.009	0.011	16.677	0.049	0.049	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.021	0.015	19.441	0.015	0.015	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.038	0.008	21.057	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.011	0.034	23.056	0.021	0.021	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.728	0.820	22.926	0.302	0.302	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.047	0.015	26.650	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.041	0.011	29.697	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.011	-0.014	31.145	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.026	-0.012	31.042	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.018	-0.009	26.661	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.892	0.932	25.201	0.313	0.313	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.014	0.005	25.148	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.030	-0.022	26.311	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.022	-0.015	28.046	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.067	0.049	31.396	0.015	0.015	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.031	0.013	34.470	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.025	0.019	37.350	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.002	-0.004	32.183	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.041	-0.005	33.522	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.052	0.007	35.126	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.054	-0.024	29.673	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.006	-0.014	28.298	0.010	0.010	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.018	-0.019	25.930	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.046	-0.038	21.629	0.031	0.031	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.026	-0.008	20.812	-0.085	-0.085	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.057	-0.017	19.959	0.043	0.043	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.914	-0.947	19.943	-0.360	-0.360	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.046	0.011	19.741	0.053	0.053	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.807	-0.893	20.999	-0.293	-0.293	0.000	0.000	0.000	0.000
156	A	156	CYS	0	0.014	0.046	24.096	0.031	0.031	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.002	0.003	24.520	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.006	-0.001	25.244	0.043	0.043	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.050	0.019	26.334	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.009	0.015	26.638	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.027	0.015	28.476	0.015	0.015	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.035	0.040	30.344	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.032	0.023	31.519	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.004	0.000	33.341	0.015	0.015	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.013	0.022	35.881	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.865	-0.917	33.954	-0.243	-0.243	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.033	-0.008	35.794	0.014	0.014	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.014	-0.009	37.132	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.039	-0.027	35.308	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.019	0.024	33.676	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.034	0.002	30.390	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.030	-0.030	30.129	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.041	0.016	32.120	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.020	-0.007	33.784	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	0.000	34.581	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.724	-0.826	32.961	-0.194	-0.194	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.010	-0.017	31.669	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.936	-0.934	35.258	-0.143	-0.143	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.012	0.003	37.543	0.011	0.011	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.023	-0.026	38.139	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.041	0.001	36.721	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.047	-0.004	30.837	0.010	0.010	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.048	0.016	34.787	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.024	-0.009	36.476	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.029	0.003	34.877	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.024	0.019	39.775	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.719	-0.795	41.516	-0.144	-0.144	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.868	0.938	42.808	0.114	0.114	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.013	0.001	44.010	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.028	-0.004	44.629	0.008	0.008	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.001	0.008	44.365	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.002	0.002	41.169	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.010	0.002	39.532	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.016	0.016	34.498	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.010	0.007	36.111	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.010	-0.006	32.579	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.824	-0.888	28.311	-0.247	-0.247	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.020	-0.004	28.441	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.026	-0.006	23.106	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.006	0.000	22.252	0.028	0.028	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.014	-0.022	21.732	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.028	0.006	20.432	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.008	0.006	18.165	0.014	0.014	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.014	0.015	16.842	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.005	16.670	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.021	0.020	14.817	0.037	0.037	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.024	-0.021	12.254	0.069	0.069	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.013	0.008	11.946	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.019	-0.035	12.182	0.085	0.085	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.016	8.528	0.181	0.181	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	-0.009	7.543	0.009	0.009	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.032	-0.009	7.838	0.293	0.293	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.058	-0.029	5.366	0.443	0.443	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.060	-0.038	2.824	-2.575	-0.651	0.496	-1.085	-1.334	-0.010
215	A	215	GLY	0	0.007	0.016	4.299	-0.112	-0.005	-0.001	-0.022	-0.084	0.000
216	A	216	ASP	-1	-0.846	-0.908	6.547	-0.150	-0.150	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.932	0.929	9.352	-1.150	-1.150	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.041	-0.029	12.400	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.028	0.017	12.226	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.027	0.008	13.993	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.041	-0.022	17.667	0.010	0.010	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.932	0.963	21.347	-0.258	-0.258	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.016	0.006	23.949	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.065	0.005	24.246	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.030	-0.040	25.907	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.016	0.012	28.527	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.055	0.023	27.406	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.002	-0.005	30.213	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.816	-0.863	30.857	0.029	0.029	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.031	0.015	24.587	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.023	-0.002	29.323	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.028	0.003	31.224	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.016	-0.006	28.464	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.008	-0.003	28.420	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.014	0.003	29.445	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.914	0.977	32.388	0.031	0.031	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.055	-0.034	28.157	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.015	0.007	29.115	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.020	0.010	21.955	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.920	-0.955	26.843	-0.141	-0.141	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.022	0.004	27.887	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.022	0.018	23.722	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.053	0.018	27.535	0.015	0.015	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.002	-0.027	27.357	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.824	-0.893	27.313	-0.066	-0.066	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.024	-0.006	23.863	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.016	-0.006	22.796	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.823	-0.902	22.839	0.017	0.017	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.038	-0.007	20.174	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.021	-0.003	17.548	-0.023	-0.023	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.034	0.030	18.414	0.037	0.037	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.030	-0.026	16.710	0.048	0.048	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.040	0.024	11.976	0.053	0.053	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.058	-0.034	14.779	0.098	0.098	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.021	17.496	0.063	0.063	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.048	-0.016	9.293	-0.093	-0.093	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.040	-0.041	11.483	0.140	0.140	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.004	0.012	13.987	0.069	0.069	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.027	0.005	14.570	-0.020	-0.020	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.044	0.045	18.146	-0.048	-0.048	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.069	0.027	20.246	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.010	-0.015	21.493	-0.017	-0.017	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.760	-0.832	21.185	0.195	0.195	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.018	0.014	14.628	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.064	-0.033	19.750	-0.036	-0.036	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.023	0.024	22.829	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.022	-0.010	18.813	0.009	0.009	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.023	-0.005	20.182	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.856	0.920	21.488	-0.057	-0.057	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.838	-0.905	23.167	0.053	0.053	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.001	0.009	17.846	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.035	0.000	22.441	-0.017	-0.017	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.026	-0.005	25.274	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.071	-0.041	25.076	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.029	0.027	24.152	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.007	-0.008	16.403	0.039	0.039	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.074	-0.037	20.790	0.024	0.024	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.044	0.028	21.894	0.018	0.018	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.828	0.945	17.015	-0.095	-0.095	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.027	0.002	13.529	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.037	-0.009	11.921	0.100	0.100	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.006	0.005	6.828	-0.137	-0.137	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.025	0.002	9.927	-0.160	-0.160	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.023	-0.025	12.362	-0.023	-0.023	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.003	-0.009	15.321	0.070	0.070	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.048	-0.015	18.108	0.054	0.054	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.005	-0.017	17.579	-0.041	-0.041	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.768	-0.814	14.881	-0.575	-0.575	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.737	-0.823	17.427	-0.313	-0.313	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.750	-0.833	18.020	-0.415	-0.415	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.016	0.003	11.999	-0.097	-0.097	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.008	-0.001	15.755	0.083	0.083	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.055	0.003	15.256	-0.073	-0.073	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.007	0.004	14.768	-0.019	-0.019	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.713	-0.786	13.862	-0.693	-0.693	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.011	0.013	9.779	-0.209	-0.209	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.047	0.026	9.840	-0.133	-0.133	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.894	0.965	10.919	0.669	0.669	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.018	-0.033	7.208	-0.624	-0.624	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.059	-0.035	5.937	-0.713	-0.713	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.070	-0.048	6.989	0.367	0.367	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.007	0.009	8.769	0.070	0.070	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.051	-0.023	9.210	0.163	0.163	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.008	-0.005	12.801	-0.126	-0.126	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.936	-0.958	14.649	-0.432	-0.432	0.000	0.000	0.000	0.000
306	A	508	HOH	0	-0.050	-0.050	37.174	0.004	0.004	0.000	0.000	0.000	0.000
307	A	519	HOH	0	-0.022	-0.020	20.442	0.019	0.019	0.000	0.000	0.000	0.000
308	A	524	HOH	0	0.002	-0.025	17.800	-0.023	-0.023	0.000	0.000	0.000	0.000
309	A	527	HOH	0	-0.014	-0.009	51.779	0.000	0.000	0.000	0.000	0.000	0.000
310	A	530	HOH	0	0.007	-0.011	48.559	0.001	0.001	0.000	0.000	0.000	0.000
311	A	533	HOH	0	0.048	0.027	23.423	0.005	0.005	0.000	0.000	0.000	0.000
312	A	534	HOH	0	-0.048	-0.037	30.488	0.001	0.001	0.000	0.000	0.000	0.000
313	A	535	HOH	0	-0.074	-0.062	53.587	0.000	0.000	0.000	0.000	0.000	0.000
314	A	537	HOH	0	0.000	-0.007	18.065	0.008	0.008	0.000	0.000	0.000	0.000
315	A	544	HOH	0	-0.049	-0.050	19.380	-0.029	-0.029	0.000	0.000	0.000	0.000
316	A	546	HOH	0	-0.004	-0.009	38.729	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	550	HOH	0	-0.024	-0.018	39.740	0.001	0.001	0.000	0.000	0.000	0.000
318	A	551	HOH	0	-0.012	-0.012	50.083	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	552	HOH	0	-0.035	-0.030	53.075	0.001	0.001	0.000	0.000	0.000	0.000
320	A	554	HOH	0	-0.007	-0.026	28.789	0.004	0.004	0.000	0.000	0.000	0.000
321	A	555	HOH	0	-0.013	-0.013	27.600	0.002	0.002	0.000	0.000	0.000	0.000
322	A	562	HOH	0	-0.022	-0.022	18.488	-0.035	-0.035	0.000	0.000	0.000	0.000
323	A	567	HOH	0	-0.027	-0.033	37.108	0.000	0.000	0.000	0.000	0.000	0.000
324	A	569	HOH	0	-0.036	-0.047	24.030	0.005	0.005	0.000	0.000	0.000	0.000
325	A	571	HOH	0	-0.029	-0.025	27.358	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	573	HOH	0	-0.056	-0.048	37.001	0.002	0.002	0.000	0.000	0.000	0.000
327	A	574	HOH	0	-0.056	-0.051	29.284	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	579	HOH	0	0.020	0.010	25.096	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	580	HOH	0	-0.030	-0.024	37.296	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	584	HOH	0	-0.046	-0.041	29.339	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	588	HOH	0	0.009	0.002	55.205	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	589	HOH	0	0.017	0.005	46.802	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	594	HOH	0	-0.005	-0.002	37.701	0.002	0.002	0.000	0.000	0.000	0.000
334	A	595	HOH	0	-0.060	-0.067	45.851	0.003	0.003	0.000	0.000	0.000	0.000
335	A	598	HOH	0	-0.019	-0.025	29.806	0.002	0.002	0.000	0.000	0.000	0.000
336	A	599	HOH	0	-0.023	-0.018	46.579	0.001	0.001	0.000	0.000	0.000	0.000
337	A	600	HOH	0	-0.028	-0.038	20.994	0.007	0.007	0.000	0.000	0.000	0.000
338	A	601	HOH	0	-0.023	-0.022	27.111	0.008	0.008	0.000	0.000	0.000	0.000
339	A	603	HOH	0	-0.037	-0.036	25.720	0.001	0.001	0.000	0.000	0.000	0.000
340	A	606	HOH	0	-0.016	-0.022	16.678	0.020	0.020	0.000	0.000	0.000	0.000
341	A	607	HOH	0	-0.010	-0.011	27.949	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	608	HOH	0	-0.059	-0.053	28.907	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	611	HOH	0	-0.007	-0.004	35.341	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	614	HOH	0	-0.009	-0.015	35.498	0.001	0.001	0.000	0.000	0.000	0.000
345	A	619	HOH	0	-0.063	-0.051	21.041	0.007	0.007	0.000	0.000	0.000	0.000
346	A	622	HOH	0	-0.047	-0.035	38.684	0.001	0.001	0.000	0.000	0.000	0.000
347	A	626	HOH	0	-0.006	-0.007	13.948	-0.073	-0.073	0.000	0.000	0.000	0.000
348	A	629	HOH	0	0.022	0.006	19.557	0.021	0.021	0.000	0.000	0.000	0.000
349	A	634	HOH	0	-0.011	-0.010	27.456	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	635	HOH	0	-0.049	-0.040	50.409	0.001	0.001	0.000	0.000	0.000	0.000
351	A	636	HOH	0	-0.040	-0.034	34.463	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	637	HOH	0	-0.002	-0.007	22.436	0.011	0.011	0.000	0.000	0.000	0.000
353	A	642	HOH	0	0.011	0.001	39.247	0.000	0.000	0.000	0.000	0.000	0.000
354	A	646	HOH	0	-0.031	-0.020	43.304	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	647	HOH	0	-0.006	-0.021	25.571	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	658	HOH	0	-0.035	-0.031	18.843	0.017	0.017	0.000	0.000	0.000	0.000
357	A	659	HOH	0	-0.064	-0.046	23.338	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	661	HOH	0	-0.022	-0.035	15.973	-0.043	-0.043	0.000	0.000	0.000	0.000
359	A	665	HOH	0	0.056	0.032	39.116	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	666	HOH	0	-0.040	-0.038	40.959	0.000	0.000	0.000	0.000	0.000	0.000
361	A	667	HOH	0	-0.023	-0.047	16.297	-0.029	-0.029	0.000	0.000	0.000	0.000
362	A	668	HOH	0	0.012	0.010	28.469	0.004	0.004	0.000	0.000	0.000	0.000
363	A	669	HOH	0	0.021	0.002	31.974	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	673	HOH	0	-0.024	-0.025	11.955	-0.013	-0.013	0.000	0.000	0.000	0.000
365	A	674	HOH	0	-0.003	-0.012	41.591	0.000	0.000	0.000	0.000	0.000	0.000
366	A	677	HOH	0	-0.054	-0.032	26.593	0.001	0.001	0.000	0.000	0.000	0.000
367	A	692	HOH	0	-0.014	-0.047	43.184	0.001	0.001	0.000	0.000	0.000	0.000
368	A	696	HOH	0	0.038	0.028	15.719	0.046	0.046	0.000	0.000	0.000	0.000
369	A	699	HOH	0	-0.009	-0.011	12.181	-0.066	-0.066	0.000	0.000	0.000	0.000
370	A	701	HOH	0	-0.030	-0.026	23.611	0.011	0.011	0.000	0.000	0.000	0.000
371	A	708	HOH	0	-0.020	-0.027	53.515	0.000	0.000	0.000	0.000	0.000	0.000
372	A	709	HOH	0	-0.006	-0.003	54.043	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	710	HOH	0	0.012	-0.002	41.320	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	711	HOH	0	0.004	-0.005	39.579	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	712	HOH	0	-0.003	-0.021	44.673	0.001	0.001	0.000	0.000	0.000	0.000
376	A	716	HOH	0	-0.015	-0.023	33.412	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	718	HOH	0	0.032	0.016	50.564	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	721	HOH	0	0.037	0.022	55.419	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	727	HOH	0	-0.027	-0.026	35.016	0.006	0.006	0.000	0.000	0.000	0.000
380	A	731	HOH	0	0.010	0.004	32.812	0.000	0.000	0.000	0.000	0.000	0.000
381	A	740	HOH	0	0.013	-0.001	24.846	0.003	0.003	0.000	0.000	0.000	0.000
382	A	741	HOH	0	-0.007	-0.007	41.979	0.000	0.000	0.000	0.000	0.000	0.000
383	A	742	HOH	0	0.057	0.036	31.001	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	743	HOH	0	0.017	0.009	25.029	0.011	0.011	0.000	0.000	0.000	0.000
385	A	749	HOH	0	-0.011	-0.004	52.960	0.000	0.000	0.000	0.000	0.000	0.000
386	A	751	HOH	0	0.000	-0.011	22.295	-0.012	-0.012	0.000	0.000	0.000	0.000
387	A	758	HOH	0	0.044	0.028	23.718	0.002	0.002	0.000	0.000	0.000	0.000
388	A	759	HOH	0	-0.023	-0.017	51.507	0.000	0.000	0.000	0.000	0.000	0.000
389	A	767	HOH	0	-0.012	-0.015	50.912	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	837	HOH	0	0.024	0.013	54.831	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	843	HOH	0	0.004	0.001	56.264	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	864	HOH	0	-0.022	-0.020	25.170	0.008	0.008	0.000	0.000	0.000	0.000
393	A	868	HOH	0	0.034	0.025	26.127	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER )