FMO DATABASE

FMODB ID: KRN83

Calculation Name: 7MHF-A-Xray89

Preferred Name:

Target Type:

Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 7MHF

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-07-04

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	381
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4627164.400712
FMO2-HF: Nuclear repulsion	4499396.200561
FMO2-HF: Total energy	-127768.200151
FMO2-MP2: Total energy	-128126.9298

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.
-9.398	-4.337	2.057	-3.442	-3.676	-0.011

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 : 0.009 / q_NPA : 0.006

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	0.015	0.000	3.778	-4.058	-1.396	-0.018	-1.514	-1.130	0.008
4	A	4	ARG	1	0.940	0.954	6.470	1.383	1.383	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.888	0.956	9.790	0.369	0.369	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	-0.004	8.452	0.042	0.042	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.030	0.021	13.454	0.055	0.055	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.002	-0.009	15.459	-0.085	-0.085	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.001	-0.008	15.976	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.022	-0.019	18.529	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.020	0.023	21.978	0.032	0.032	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.849	0.895	22.219	0.335	0.335	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.050	0.033	24.927	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.803	-0.868	23.942	-0.287	-0.287	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.037	-0.003	28.044	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.047	-0.019	29.882	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.020	30.108	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.005	32.990	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.017	-0.009	36.641	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.009	-0.014	38.977	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.010	-0.007	41.741	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.049	-0.010	44.840	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.001	0.006	47.800	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.015	-0.023	48.537	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.023	0.011	43.744	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.026	0.014	40.420	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.060	-0.018	38.373	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.035	-0.022	34.500	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.017	0.004	36.522	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.004	-0.003	30.974	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.018	-0.014	34.791	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.003	0.003	31.659	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.737	-0.826	35.734	-0.129	-0.129	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.831	-0.883	38.259	-0.101	-0.101	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.014	-0.002	39.854	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.003	-0.003	38.452	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.042	-0.027	36.580	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.012	0.000	37.530	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.038	0.020	37.526	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.875	0.913	40.136	0.088	0.088	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.064	-0.048	39.664	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.029	0.011	42.708	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.066	-0.042	44.368	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.089	-0.027	46.766	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.008	-0.026	47.744	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.007	-0.035	47.329	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.879	-0.910	48.448	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.803	-0.892	50.146	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.022	-0.008	43.484	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.026	0.002	47.655	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.077	-0.046	49.977	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.018	0.044	47.917	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.018	-0.029	51.014	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.032	-0.030	45.538	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.807	-0.901	50.693	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.885	-0.931	53.049	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.064	-0.042	51.014	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.001	-0.010	49.303	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.022	0.032	52.521	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.880	0.954	55.648	0.054	0.054	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.879	0.966	50.704	0.068	0.068	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.009	-0.004	53.867	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.018	0.006	50.855	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.038	0.028	50.396	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.045	-0.021	51.631	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.006	0.005	46.295	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.022	0.020	46.631	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.016	0.013	41.113	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.014	0.004	41.319	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.062	0.026	37.656	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.027	0.012	37.270	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.003	-0.013	37.826	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.044	-0.006	40.237	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.012	0.022	42.143	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.014	0.006	40.070	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.913	0.967	44.705	0.075	0.075	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.021	0.013	45.837	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.068	-0.044	48.138	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.010	-0.004	48.928	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.020	-0.002	47.444	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.009	0.010	46.631	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.010	0.011	45.803	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.040	0.033	40.933	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.038	-0.018	41.656	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.030	-0.001	40.748	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.006	0.010	37.951	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.013	41.358	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.889	0.948	41.177	0.096	0.096	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.002	-0.014	42.641	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.862	0.936	43.274	0.084	0.084	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.031	0.007	42.028	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.875	-0.930	45.277	-0.086	-0.086	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.033	-0.019	41.679	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.018	0.005	39.751	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.032	0.018	33.638	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.003	0.019	36.279	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.855	0.924	31.237	0.161	0.161	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.029	0.027	31.132	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.037	-0.001	27.676	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.905	0.924	27.980	0.207	0.207	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.056	-0.044	28.255	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.955	0.972	27.375	0.217	0.217	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.005	0.000	30.225	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.011	-0.014	28.228	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.804	0.886	30.600	0.119	0.119	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.047	-0.021	26.001	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.036	0.005	27.515	0.018	0.018	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.007	-0.003	26.953	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.046	0.016	24.133	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.030	-0.010	21.816	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.024	-0.041	18.032	0.022	0.022	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.023	-0.012	21.097	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.031	0.023	19.185	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.005	0.006	21.445	0.031	0.031	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.009	23.665	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.046	0.041	25.662	0.023	0.023	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.042	-0.009	28.019	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.040	0.014	30.500	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.005	0.000	34.331	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.033	0.019	35.057	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.074	-0.024	32.695	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.000	-0.028	27.365	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.059	-0.017	28.076	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.029	0.002	23.939	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.009	-0.002	19.346	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.024	0.031	19.483	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.017	0.016	16.618	0.032	0.032	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.053	-0.007	19.399	0.031	0.031	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.044	0.020	21.274	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.010	0.030	23.012	0.024	0.024	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.713	0.814	22.975	0.170	0.170	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.049	0.018	26.619	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.067	-0.004	29.654	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.020	-0.006	31.101	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.017	-0.009	31.077	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.002	0.000	26.694	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.893	0.936	25.314	0.163	0.163	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.012	0.006	25.240	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.052	-0.032	26.393	0.014	0.014	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.027	-0.023	28.129	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.063	0.047	31.495	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.045	0.018	34.519	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.040	0.024	37.289	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.002	-0.001	32.209	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.045	-0.011	33.553	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.063	0.021	35.101	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.054	-0.027	29.647	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.004	-0.014	28.241	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.026	-0.027	25.855	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.040	-0.035	21.592	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.015	-0.018	20.691	-0.063	-0.063	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.014	19.810	0.036	0.036	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.919	-0.949	19.564	-0.357	-0.357	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.038	-0.003	19.619	0.037	0.037	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.799	-0.886	20.800	-0.244	-0.244	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.071	-0.028	23.947	0.027	0.027	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.004	-0.004	24.283	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.009	0.000	25.081	0.032	0.032	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.048	0.018	26.215	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.004	0.014	26.611	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.033	0.013	28.467	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.028	0.040	30.302	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.039	0.021	31.615	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.018	-0.010	33.432	0.011	0.011	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.013	0.012	35.941	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.852	-0.908	34.075	-0.124	-0.124	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.033	-0.010	35.818	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.028	0.004	37.330	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.049	-0.033	35.742	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.022	0.021	34.058	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.037	0.000	30.510	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.024	-0.026	30.299	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.027	0.008	32.168	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.036	0.002	33.727	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.006	34.567	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.724	-0.827	33.000	-0.142	-0.142	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.010	-0.003	31.585	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.938	-0.934	35.159	-0.112	-0.112	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.010	0.006	37.531	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.035	-0.033	38.190	0.010	0.010	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.035	0.000	36.764	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.034	-0.002	30.843	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.053	0.019	34.801	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.011	0.002	36.501	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.004	0.018	34.866	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.036	0.022	39.864	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.704	-0.802	41.642	-0.089	-0.089	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.895	0.944	42.828	0.076	0.076	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.009	-0.006	44.056	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.005	-0.008	44.584	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.018	-0.004	44.148	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.005	0.001	40.739	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.001	0.007	39.740	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.012	0.006	34.704	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	0.003	36.302	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.017	-0.003	32.328	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.820	-0.884	28.318	-0.135	-0.135	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.040	-0.012	28.457	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.009	-0.006	22.714	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.019	-0.003	22.229	0.009	0.009	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.015	-0.022	21.615	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.025	0.004	20.333	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.017	-0.001	18.087	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.020	0.011	16.669	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.007	0.000	16.090	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.014	0.016	14.813	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.032	-0.022	12.063	-0.042	-0.042	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.005	0.000	11.280	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.032	11.376	0.049	0.049	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.031	0.016	8.348	-0.044	-0.044	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.013	-0.011	6.708	-0.217	-0.217	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.019	-0.006	7.041	0.236	0.236	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.049	-0.015	4.991	0.248	0.248	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.055	-0.042	2.385	-6.732	-4.466	2.076	-1.916	-2.425	-0.019
215	A	215	GLY	0	-0.007	0.011	3.589	2.956	3.089	-0.001	-0.012	-0.121	0.000
216	A	216	ASP	-1	-0.883	-0.942	6.321	0.636	0.636	0.000	0.000	0.000	0.000
217	A	217	ARG	1	1.010	0.982	8.896	-0.886	-0.886	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.082	-0.049	11.728	-0.091	-0.091	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.046	0.032	11.650	-0.033	-0.033	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.002	0.033	13.156	-0.044	-0.044	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.018	-0.012	16.898	0.015	0.015	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.937	0.972	20.604	-0.165	-0.165	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.017	0.008	23.163	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.055	0.006	23.431	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.019	-0.024	25.013	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.022	0.009	27.622	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.051	0.027	26.802	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.008	-0.006	29.454	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.773	-0.816	30.010	0.007	0.007	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.040	0.015	23.800	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.016	-0.007	28.431	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.034	0.001	30.386	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.010	-0.003	27.569	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.009	-0.003	27.642	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.008	-0.001	28.749	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.904	0.974	31.731	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.049	-0.044	27.651	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.013	0.011	28.607	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.013	0.007	21.393	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.840	-0.900	25.995	-0.138	-0.138	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.048	-0.013	27.488	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.002	0.004	23.346	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.032	-0.007	27.298	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.018	-0.024	27.059	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.858	-0.920	27.124	-0.108	-0.108	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.018	0.016	23.719	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.034	-0.020	22.667	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.832	-0.908	22.603	-0.101	-0.101	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.049	-0.019	20.049	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.041	-0.017	17.272	-0.037	-0.037	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.031	0.025	18.153	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.010	-0.015	16.393	0.014	0.014	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.011	0.013	11.981	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.046	-0.027	14.311	0.028	0.028	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.021	16.738	0.032	0.032	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.056	-0.026	9.761	-0.039	-0.039	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.023	-0.033	10.556	0.058	0.058	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.002	0.015	13.055	0.063	0.063	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.020	0.006	13.617	0.026	0.026	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.032	0.037	17.129	-0.041	-0.041	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.062	0.026	19.687	0.007	0.007	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.015	-0.014	20.700	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.753	-0.827	20.266	0.045	0.045	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.014	0.016	13.771	0.028	0.028	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.054	-0.031	18.845	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.021	0.022	21.942	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.015	-0.007	18.021	0.012	0.012	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.012	-0.008	19.470	0.010	0.010	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.841	0.912	20.737	-0.018	-0.018	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.820	-0.896	22.567	0.056	0.056	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.017	0.000	17.210	0.008	0.008	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.036	0.000	21.854	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.041	-0.022	24.684	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.074	-0.044	24.627	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.035	0.034	23.628	0.007	0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.026	-0.018	16.563	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.061	-0.031	20.322	0.026	0.026	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.017	0.009	21.784	0.016	0.016	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.887	0.967	15.516	-0.340	-0.340	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.014	-0.004	13.310	-0.042	-0.042	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.025	0.000	11.396	0.095	0.095	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.009	0.007	6.389	-0.081	-0.081	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.020	0.000	9.811	-0.177	-0.177	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.029	-0.020	12.300	-0.047	-0.047	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.010	-0.012	15.262	0.062	0.062	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.043	-0.014	17.886	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.004	-0.020	17.335	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.803	-0.859	14.661	-0.262	-0.262	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.733	-0.820	17.031	-0.204	-0.204	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.775	-0.872	17.964	-0.254	-0.254	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.035	-0.013	11.901	-0.058	-0.058	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.015	0.015	15.709	0.037	0.037	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.055	0.007	15.220	-0.077	-0.077	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.015	0.005	14.778	-0.055	-0.055	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.727	-0.809	13.828	-0.582	-0.582	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.007	0.010	9.801	-0.180	-0.180	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.044	0.023	9.799	-0.204	-0.204	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.859	0.944	10.903	0.557	0.557	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.007	-0.012	7.067	-0.364	-0.364	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.051	-0.025	5.911	-0.722	-0.722	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.074	-0.044	6.850	0.215	0.215	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.012	0.005	8.453	0.084	0.084	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.045	-0.021	8.902	0.177	0.177	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.032	-0.012	12.603	-0.062	-0.062	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.048	-0.038	14.568	0.036	0.036	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.838	-0.874	18.230	-0.309	-0.309	0.000	0.000	0.000	0.000
307	A	502	HOH	0	0.031	0.018	40.492	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	521	HOH	0	-0.050	-0.046	37.199	0.003	0.003	0.000	0.000	0.000	0.000
309	A	531	HOH	0	-0.058	-0.056	28.766	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	533	HOH	0	-0.037	-0.044	46.829	0.001	0.001	0.000	0.000	0.000	0.000
311	A	535	HOH	0	-0.022	-0.021	51.489	0.000	0.000	0.000	0.000	0.000	0.000
312	A	543	HOH	0	0.020	0.002	55.399	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	546	HOH	0	-0.005	-0.024	28.839	0.002	0.002	0.000	0.000	0.000	0.000
314	A	550	HOH	0	-0.043	-0.032	43.022	0.001	0.001	0.000	0.000	0.000	0.000
315	A	553	HOH	0	-0.001	-0.002	26.454	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	556	HOH	0	-0.025	-0.024	53.544	0.001	0.001	0.000	0.000	0.000	0.000
317	A	557	HOH	0	-0.046	-0.046	37.177	0.002	0.002	0.000	0.000	0.000	0.000
318	A	559	HOH	0	-0.048	-0.037	39.928	0.001	0.001	0.000	0.000	0.000	0.000
319	A	560	HOH	0	-0.045	-0.034	27.778	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	562	HOH	0	-0.035	-0.026	38.652	0.000	0.000	0.000	0.000	0.000	0.000
321	A	563	HOH	0	-0.013	-0.015	35.295	0.002	0.002	0.000	0.000	0.000	0.000
322	A	566	HOH	0	-0.024	-0.017	20.859	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	567	HOH	0	-0.025	-0.025	19.401	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	568	HOH	0	0.049	0.029	22.984	0.008	0.008	0.000	0.000	0.000	0.000
325	A	569	HOH	0	-0.022	-0.018	21.028	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	571	HOH	0	0.016	0.008	28.736	0.003	0.003	0.000	0.000	0.000	0.000
327	A	573	HOH	0	-0.062	-0.047	23.503	0.002	0.002	0.000	0.000	0.000	0.000
328	A	577	HOH	0	-0.012	-0.014	27.184	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	578	HOH	0	-0.014	-0.022	38.461	0.001	0.001	0.000	0.000	0.000	0.000
330	A	579	HOH	0	0.021	0.005	31.763	0.001	0.001	0.000	0.000	0.000	0.000
331	A	580	HOH	0	-0.013	-0.027	24.882	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	581	HOH	0	-0.017	-0.014	25.576	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	582	HOH	0	-0.021	-0.019	37.332	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	583	HOH	0	0.014	0.006	49.835	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	584	HOH	0	0.005	-0.005	43.700	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	592	HOH	0	-0.022	-0.048	16.245	-0.017	-0.017	0.000	0.000	0.000	0.000
337	A	593	HOH	0	-0.054	-0.037	56.286	0.001	0.001	0.000	0.000	0.000	0.000
338	A	594	HOH	0	-0.031	-0.039	20.076	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	596	HOH	0	-0.003	0.000	37.542	0.002	0.002	0.000	0.000	0.000	0.000
340	A	602	HOH	0	-0.013	-0.013	27.156	0.004	0.004	0.000	0.000	0.000	0.000
341	A	603	HOH	0	-0.049	-0.049	33.616	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	604	HOH	0	-0.040	-0.034	33.647	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	605	HOH	0	-0.036	-0.033	25.006	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	606	HOH	0	0.012	0.010	17.890	-0.025	-0.025	0.000	0.000	0.000	0.000
345	A	607	HOH	0	-0.055	-0.066	45.743	0.002	0.002	0.000	0.000	0.000	0.000
346	A	608	HOH	0	0.005	-0.016	18.438	0.011	0.011	0.000	0.000	0.000	0.000
347	A	613	HOH	0	-0.011	-0.026	25.388	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	614	HOH	0	-0.035	-0.044	24.096	0.006	0.006	0.000	0.000	0.000	0.000
349	A	616	HOH	0	-0.028	-0.033	37.058	0.001	0.001	0.000	0.000	0.000	0.000
350	A	618	HOH	0	-0.028	-0.023	39.820	0.002	0.002	0.000	0.000	0.000	0.000
351	A	621	HOH	0	-0.038	-0.034	41.141	0.001	0.001	0.000	0.000	0.000	0.000
352	A	626	HOH	0	-0.026	-0.038	15.997	-0.028	-0.028	0.000	0.000	0.000	0.000
353	A	628	HOH	0	-0.019	-0.015	33.986	0.001	0.001	0.000	0.000	0.000	0.000
354	A	629	HOH	0	-0.009	-0.025	43.267	0.002	0.002	0.000	0.000	0.000	0.000
355	A	630	HOH	0	-0.005	-0.013	27.856	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	633	HOH	0	-0.043	-0.038	48.279	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	636	HOH	0	0.021	0.014	55.246	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	640	HOH	0	-0.003	0.011	28.124	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	642	HOH	0	0.025	0.009	41.685	0.000	0.000	0.000	0.000	0.000	0.000
360	A	644	HOH	0	-0.014	-0.023	33.474	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	647	HOH	0	0.003	-0.002	41.389	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	660	HOH	0	-0.004	-0.010	11.649	-0.043	-0.043	0.000	0.000	0.000	0.000
363	A	666	HOH	0	-0.058	-0.033	26.019	0.003	0.003	0.000	0.000	0.000	0.000
364	A	675	HOH	0	-0.019	-0.020	44.648	0.002	0.002	0.000	0.000	0.000	0.000
365	A	680	HOH	0	-0.019	-0.014	51.382	0.000	0.000	0.000	0.000	0.000	0.000
366	A	682	HOH	0	0.052	0.041	53.745	0.000	0.000	0.000	0.000	0.000	0.000
367	A	683	HOH	0	0.034	0.020	24.084	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	688	HOH	0	0.032	0.020	33.098	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	693	HOH	0	-0.022	-0.016	13.977	-0.043	-0.043	0.000	0.000	0.000	0.000
370	A	694	HOH	0	0.035	0.017	29.757	0.001	0.001	0.000	0.000	0.000	0.000
371	A	698	HOH	0	0.003	-0.008	21.975	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	699	HOH	0	0.008	0.002	31.772	0.002	0.002	0.000	0.000	0.000	0.000
373	A	711	HOH	0	0.033	0.020	34.055	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	712	HOH	0	-0.009	-0.014	17.916	0.016	0.016	0.000	0.000	0.000	0.000
375	A	714	HOH	0	-0.013	-0.006	52.788	0.000	0.000	0.000	0.000	0.000	0.000
376	A	726	HOH	0	-0.035	-0.032	17.406	-0.018	-0.018	0.000	0.000	0.000	0.000
377	A	753	HOH	0	0.036	0.022	37.236	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	784	HOH	0	-0.012	-0.015	54.293	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	791	HOH	0	0.022	0.015	55.999	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	803	HOH	0	0.006	0.002	20.471	0.012	0.012	0.000	0.000	0.000	0.000
381	A	807	HOH	0	-0.017	-0.019	24.808	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 )