FMO DATABASE

FMODB ID: GQ3G1

Calculation Name: 7AVD-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 3-[[5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl]amino]phenol

ligand 3-letter code: S1W

PDB ID: 7AVD

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-22

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	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4692922.674395
FMO2-HF: Nuclear repulsion	4564243.094194
FMO2-HF: Total energy	-128679.580201
FMO2-MP2: Total energy	-129040.500102

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.
-15.708	-14.329	7.813	-4.713	-4.477	0.008

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 : -0.026 / q_NPA : -0.004

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	-0.013	-0.009	3.788	-2.457	-0.690	-0.017	-0.925	-0.824	0.005
4	A	4	ARG	1	0.850	0.903	6.639	1.664	1.664	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.907	0.954	9.707	0.371	0.371	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.010	0.015	8.528	0.062	0.062	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.036	0.016	13.269	0.082	0.082	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.001	-0.003	15.658	-0.102	-0.102	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.026	0.006	16.036	0.035	0.035	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.030	0.001	18.538	0.027	0.027	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.030	21.882	0.039	0.039	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.858	0.903	22.582	0.402	0.402	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.041	0.027	25.190	0.029	0.029	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.814	-0.868	23.831	-0.355	-0.355	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.022	0.007	28.040	0.020	0.020	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.047	-0.018	30.124	0.020	0.020	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.044	0.019	30.073	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.002	0.007	32.967	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.019	-0.020	36.516	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.021	0.008	38.910	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.012	-0.006	41.784	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.024	0.013	44.653	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.004	0.007	47.641	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.015	-0.020	47.797	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.003	0.021	43.437	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.020	0.024	40.063	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.025	-0.001	38.139	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.036	-0.024	34.501	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.028	0.007	36.483	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.015	-0.012	31.238	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.025	-0.014	35.034	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.005	0.009	32.157	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.766	-0.884	36.214	-0.145	-0.145	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.830	-0.903	38.897	-0.118	-0.118	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.011	0.011	40.381	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.004	38.702	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.046	-0.033	36.684	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.016	0.007	37.450	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.037	0.024	37.195	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.818	0.867	39.818	0.094	0.094	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.067	-0.049	39.090	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.016	0.008	42.482	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.075	-0.042	44.206	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.069	-0.018	46.877	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.025	-0.027	47.984	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.060	0.003	48.828	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-1.010	-1.000	49.891	-0.060	-0.060	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.779	-0.853	50.804	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.031	0.011	43.899	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.026	0.015	47.824	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.044	-0.053	49.744	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.033	0.057	47.891	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.042	0.048	51.029	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.064	-0.014	45.314	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.771	-0.833	50.524	-0.076	-0.076	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.813	-0.859	52.928	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.020	-0.018	50.603	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.007	-0.009	48.906	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.035	0.007	52.054	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.849	0.916	55.620	0.064	0.064	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.840	0.932	50.387	0.083	0.083	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.041	0.020	53.849	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.035	0.006	51.105	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.009	0.000	50.593	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.050	-0.026	51.716	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.006	-0.001	46.158	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.018	0.023	46.377	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.030	0.019	41.240	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.019	0.005	40.848	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.021	0.001	37.948	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.021	0.012	37.076	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.039	-0.032	37.708	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.024	0.006	40.641	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.029	0.029	41.878	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.043	-0.014	40.197	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.891	0.932	44.677	0.094	0.094	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.017	0.011	45.956	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.042	-0.037	48.210	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.012	-0.005	49.099	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.005	0.005	47.756	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.054	-0.013	47.068	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.021	0.029	45.631	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.005	0.012	40.839	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.004	0.011	41.485	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.010	0.025	40.382	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.006	0.005	37.685	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.028	-0.021	40.988	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.898	0.950	41.017	0.109	0.109	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.002	-0.006	42.925	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.813	0.911	43.705	0.104	0.104	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.009	0.000	42.364	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.866	-0.919	45.690	-0.101	-0.101	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.019	-0.015	42.243	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.007	-0.002	40.597	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.010	0.010	33.872	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.001	0.009	36.437	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.866	0.919	31.386	0.202	0.202	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.031	0.026	31.511	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.049	-0.008	28.232	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.837	0.872	27.532	0.256	0.256	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.051	-0.035	28.676	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.850	0.862	28.058	0.232	0.232	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.019	-0.001	30.336	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.010	-0.008	27.901	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.788	0.884	30.409	0.124	0.124	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.027	-0.007	25.665	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.042	0.023	27.303	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.033	0.025	26.791	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.049	0.025	24.297	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.031	0.029	22.175	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.051	-0.049	17.890	0.014	0.014	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.026	-0.002	20.958	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.029	0.029	19.009	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.019	0.015	21.198	0.034	0.034	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.000	0.003	23.487	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.027	0.035	25.560	0.028	0.028	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.037	0.006	27.796	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.028	-0.009	30.019	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.010	-0.010	34.150	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.054	0.028	35.111	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.061	-0.014	32.414	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.007	-0.031	27.322	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.052	-0.022	27.910	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.025	0.005	23.836	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.007	0.001	19.385	0.018	0.018	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.006	0.014	19.152	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.007	0.022	16.317	0.029	0.029	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.044	-0.014	19.003	0.016	0.016	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.063	0.040	21.043	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.018	0.024	22.604	0.021	0.021	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.705	0.827	23.359	0.162	0.162	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.039	0.031	26.603	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.000	0.026	29.547	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.011	-0.001	30.912	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.001	0.005	31.046	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.007	-0.008	26.517	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.905	0.954	25.492	0.153	0.153	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.029	0.015	25.188	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.019	-0.013	26.070	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.022	-0.008	27.725	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.069	0.044	30.974	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.015	0.004	33.967	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.077	0.039	36.895	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.059	-0.036	31.866	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.032	-0.002	33.215	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.050	0.007	34.909	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.055	-0.026	29.428	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.011	-0.002	28.207	0.009	0.009	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.042	-0.034	25.662	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.031	21.706	0.020	0.020	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.006	-0.025	20.532	-0.062	-0.062	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.069	-0.025	19.945	0.030	0.030	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.920	-0.950	19.893	-0.370	-0.370	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.005	-0.008	20.377	0.032	0.032	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.784	-0.891	21.485	-0.294	-0.294	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.794	-0.812	24.170	-0.214	-0.214	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.016	-0.003	24.608	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.011	0.005	25.201	0.034	0.034	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.042	0.014	26.235	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.008	0.014	26.289	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.014	0.024	28.100	0.016	0.016	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.038	0.041	29.984	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.025	0.013	31.155	0.007	0.007	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.007	0.002	32.976	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.016	0.021	35.587	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.862	-0.909	33.794	-0.143	-0.143	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.020	0.024	35.690	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.037	0.007	37.355	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.016	-0.009	36.032	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.005	0.012	34.317	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.036	0.002	30.586	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.036	-0.041	30.090	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.036	0.018	31.896	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.029	-0.005	33.347	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.006	34.214	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.728	-0.844	32.778	-0.150	-0.150	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.005	-0.001	31.433	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.863	-0.885	35.020	-0.119	-0.119	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.010	0.005	37.255	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.043	-0.037	37.652	0.012	0.012	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.061	0.009	36.579	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.071	-0.016	30.612	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.061	0.022	34.589	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.038	-0.004	36.353	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.021	-0.003	34.751	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.033	0.025	39.938	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.722	-0.802	41.482	-0.098	-0.098	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.923	0.976	42.848	0.071	0.071	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.010	-0.007	44.108	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.075	-0.048	44.583	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.021	0.010	43.448	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.040	0.030	41.008	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.009	0.009	40.548	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.013	0.013	35.287	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.005	-0.007	36.952	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.023	0.008	34.450	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.769	-0.839	28.853	-0.121	-0.121	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.008	-0.014	29.206	0.009	0.009	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.030	-0.021	23.067	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.035	-0.006	22.423	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.025	-0.030	21.863	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.025	0.006	20.528	0.007	0.007	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.029	0.013	18.344	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.009	0.022	16.947	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.012	-0.008	16.548	0.019	0.019	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.024	0.019	15.127	0.028	0.028	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.032	-0.023	12.429	0.015	0.015	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.004	11.759	0.028	0.028	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.007	-0.032	11.993	0.090	0.090	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.026	0.019	8.685	0.086	0.086	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.005	-0.007	7.208	0.045	0.045	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.033	0.000	7.893	0.361	0.361	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.039	-0.014	5.040	0.342	0.342	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.052	-0.037	2.714	-3.029	-1.159	0.509	-0.985	-1.394	-0.012
215	A	215	GLY	0	-0.020	-0.004	4.385	1.443	1.432	-0.001	-0.004	0.017	0.000
216	A	216	ASP	-1	-0.877	-0.943	7.303	0.594	0.594	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.955	0.946	10.124	-1.228	-1.228	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.062	-0.031	13.019	-0.106	-0.106	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.046	0.022	12.400	-0.048	-0.048	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.022	0.015	14.340	-0.039	-0.039	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.009	0.005	17.959	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.919	0.947	20.030	-0.281	-0.281	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.011	0.004	24.281	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.086	0.051	25.083	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.049	-0.045	26.789	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.034	0.008	28.417	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.059	0.018	27.375	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.013	-0.008	29.732	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.817	-0.899	31.731	0.038	0.038	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.018	-0.013	24.130	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.015	-0.004	29.169	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.004	0.013	30.884	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.037	-0.013	28.778	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.005	0.002	27.948	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.032	0.016	29.174	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.888	0.953	32.485	-0.037	-0.037	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.022	-0.015	28.182	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.006	0.012	29.033	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.045	0.026	21.849	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.847	-0.873	26.089	-0.103	-0.103	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.015	-0.008	27.818	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.002	0.008	23.546	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.049	0.004	27.535	0.010	0.010	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.003	-0.026	27.192	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.816	-0.889	27.023	-0.071	-0.071	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.029	0.026	23.874	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.012	-0.007	22.750	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.829	-0.888	22.637	-0.036	-0.036	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.014	-0.003	19.923	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.016	17.440	-0.027	-0.027	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.043	0.030	18.129	0.020	0.020	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.021	-0.020	16.289	0.030	0.030	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.022	0.018	11.940	0.013	0.013	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.039	-0.027	14.389	0.064	0.064	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.026	-0.022	16.906	0.045	0.045	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.047	-0.015	8.856	-0.021	-0.021	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.032	-0.040	10.899	0.086	0.086	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.001	0.019	13.425	0.063	0.063	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.034	-0.008	14.099	0.013	0.013	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.066	0.065	17.765	-0.038	-0.038	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.058	0.018	19.890	0.010	0.010	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.021	-0.017	21.134	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.880	-0.939	20.927	0.149	0.149	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.013	0.012	14.483	0.028	0.028	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.070	-0.030	19.601	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.010	0.009	22.712	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.003	-0.021	19.019	0.010	0.010	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.026	-0.017	20.179	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.835	0.906	21.647	-0.091	-0.091	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.834	-0.906	23.362	0.114	0.114	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.017	0.001	18.170	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.041	-0.009	22.795	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.071	-0.029	25.535	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.065	-0.036	25.842	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.018	24.554	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.013	-0.007	17.665	0.024	0.024	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.056	-0.028	21.515	0.018	0.018	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.010	-0.001	22.632	0.019	0.019	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.902	0.976	17.117	-0.397	-0.397	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.035	0.011	14.313	-0.040	-0.040	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.032	-0.010	12.334	0.091	0.091	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.008	0.004	6.784	-0.105	-0.105	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.016	-0.001	10.485	-0.181	-0.181	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.045	-0.006	13.085	-0.054	-0.054	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.045	0.004	15.813	0.060	0.060	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.049	-0.016	18.623	0.007	0.007	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.024	-0.021	17.977	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.793	-0.881	15.398	-0.305	-0.305	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.728	-0.825	17.626	-0.152	-0.152	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.728	-0.839	18.385	-0.260	-0.260	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.020	-0.007	11.991	-0.079	-0.079	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.008	-0.003	15.892	0.049	0.049	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.034	-0.015	15.123	-0.060	-0.060	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.022	0.027	14.566	-0.048	-0.048	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.727	-0.812	13.593	-0.608	-0.608	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.034	0.017	9.828	-0.188	-0.188	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.034	0.024	9.479	-0.186	-0.186	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.884	0.947	10.361	0.715	0.715	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.015	-0.027	6.728	-0.476	-0.476	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.071	-0.042	5.479	-0.451	-0.451	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.027	-0.019	6.527	0.282	0.282	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.043	-0.006	8.498	0.086	0.086	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.042	-0.018	9.224	0.163	0.163	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.040	-0.017	12.505	-0.067	-0.067	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.018	-0.022	14.800	0.043	0.043	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.830	-0.880	18.430	-0.356	-0.356	0.000	0.000	0.000	0.000
307	A	501	HOH	0	-0.024	-0.024	53.957	0.000	0.000	0.000	0.000	0.000	0.000
308	A	507	HOH	0	-0.020	-0.022	26.907	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	512	HOH	0	-0.011	-0.022	48.480	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	518	HOH	0	-0.050	-0.043	42.662	0.002	0.002	0.000	0.000	0.000	0.000
311	A	519	HOH	0	-0.012	-0.014	32.382	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	520	HOH	0	-0.036	-0.047	25.067	0.000	0.000	0.000	0.000	0.000	0.000
313	A	522	HOH	0	-0.010	-0.006	27.638	0.006	0.006	0.000	0.000	0.000	0.000
314	A	523	HOH	0	-0.006	-0.023	27.755	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	526	HOH	0	-0.025	-0.032	43.263	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	532	HOH	0	-0.064	-0.047	25.427	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	533	HOH	0	-0.005	-0.015	49.256	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	534	HOH	0	-0.051	-0.039	39.780	0.001	0.001	0.000	0.000	0.000	0.000
319	A	536	HOH	0	-0.057	-0.050	29.074	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	538	HOH	0	-0.042	-0.044	24.172	0.006	0.006	0.000	0.000	0.000	0.000
321	A	543	HOH	0	-0.016	-0.014	40.295	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	547	HOH	0	-0.053	-0.044	27.530	0.000	0.000	0.000	0.000	0.000	0.000
323	A	548	HOH	0	-0.043	-0.045	58.176	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	550	HOH	0	-0.021	-0.024	23.080	0.005	0.005	0.000	0.000	0.000	0.000
325	A	554	HOH	0	-0.029	-0.031	21.565	0.011	0.011	0.000	0.000	0.000	0.000
326	A	555	HOH	0	0.001	-0.003	13.978	0.010	0.010	0.000	0.000	0.000	0.000
327	A	556	HOH	0	-0.010	-0.006	11.812	-0.073	-0.073	0.000	0.000	0.000	0.000
328	A	557	HOH	0	-0.009	-0.012	30.279	0.002	0.002	0.000	0.000	0.000	0.000
329	A	558	HOH	0	0.029	0.015	23.377	0.006	0.006	0.000	0.000	0.000	0.000
330	A	561	HOH	0	-0.028	-0.022	30.894	0.001	0.001	0.000	0.000	0.000	0.000
331	A	562	HOH	0	-0.017	-0.015	34.040	0.000	0.000	0.000	0.000	0.000	0.000
332	A	563	HOH	0	-0.005	-0.015	35.312	0.003	0.003	0.000	0.000	0.000	0.000
333	A	564	HOH	0	0.007	0.006	1.861	-9.675	-12.014	7.322	-2.763	-2.220	0.015
334	A	567	HOH	0	-0.026	-0.033	38.390	0.000	0.000	0.000	0.000	0.000	0.000
335	A	568	HOH	0	-0.007	-0.022	28.745	0.003	0.003	0.000	0.000	0.000	0.000
336	A	571	HOH	0	-0.010	-0.013	23.698	0.005	0.005	0.000	0.000	0.000	0.000
337	A	572	HOH	0	-0.008	-0.045	43.122	0.001	0.001	0.000	0.000	0.000	0.000
338	A	574	HOH	0	0.006	-0.013	25.303	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	579	HOH	0	0.009	-0.009	32.081	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	580	HOH	0	-0.022	-0.032	33.033	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	581	HOH	0	0.036	0.024	13.433	-0.063	-0.063	0.000	0.000	0.000	0.000
342	A	584	HOH	0	0.001	-0.008	49.988	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	587	HOH	0	-0.016	-0.012	38.549	0.002	0.002	0.000	0.000	0.000	0.000
344	A	588	HOH	0	-0.031	-0.030	33.454	0.002	0.002	0.000	0.000	0.000	0.000
345	A	591	HOH	0	-0.004	-0.008	20.808	0.007	0.007	0.000	0.000	0.000	0.000
346	A	592	HOH	0	-0.047	-0.032	46.195	0.000	0.000	0.000	0.000	0.000	0.000
347	A	594	HOH	0	-0.030	-0.041	15.872	-0.036	-0.036	0.000	0.000	0.000	0.000
348	A	597	HOH	0	-0.022	-0.038	16.534	-0.022	-0.022	0.000	0.000	0.000	0.000
349	A	598	HOH	0	-0.001	-0.003	53.236	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	601	HOH	0	-0.063	-0.054	29.413	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	606	HOH	0	0.005	-0.009	22.627	0.002	0.002	0.000	0.000	0.000	0.000
352	A	607	HOH	0	-0.033	-0.027	15.877	0.033	0.033	0.000	0.000	0.000	0.000
353	A	608	HOH	0	-0.027	-0.029	21.566	0.016	0.016	0.000	0.000	0.000	0.000
354	A	610	HOH	0	-0.041	-0.044	26.907	0.010	0.010	0.000	0.000	0.000	0.000
355	A	613	HOH	0	0.019	0.008	13.103	-0.057	-0.057	0.000	0.000	0.000	0.000
356	A	616	HOH	0	-0.036	-0.026	22.791	0.009	0.009	0.000	0.000	0.000	0.000
357	A	617	HOH	0	-0.037	-0.037	40.765	0.000	0.000	0.000	0.000	0.000	0.000
358	A	618	HOH	0	0.008	0.003	19.901	0.015	0.015	0.000	0.000	0.000	0.000
359	A	620	HOH	0	-0.013	-0.007	17.816	0.012	0.012	0.000	0.000	0.000	0.000
360	A	628	HOH	0	-0.030	-0.038	50.557	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	629	HOH	0	0.011	-0.004	41.147	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	631	HOH	0	-0.021	-0.019	46.042	0.000	0.000	0.000	0.000	0.000	0.000
363	A	634	HOH	0	-0.029	-0.033	55.848	0.001	0.001	0.000	0.000	0.000	0.000
364	A	637	HOH	0	-0.005	-0.015	31.510	0.004	0.004	0.000	0.000	0.000	0.000
365	A	640	HOH	0	0.007	0.011	57.753	0.000	0.000	0.000	0.000	0.000	0.000
366	A	641	HOH	0	-0.026	-0.033	53.860	0.000	0.000	0.000	0.000	0.000	0.000
367	A	643	HOH	0	-0.016	-0.012	34.681	0.000	0.000	0.000	0.000	0.000	0.000
368	A	644	HOH	0	0.031	0.007	33.768	0.001	0.001	0.000	0.000	0.000	0.000
369	A	645	HOH	0	0.005	-0.004	21.706	0.006	0.006	0.000	0.000	0.000	0.000
370	A	646	HOH	0	-0.010	-0.008	12.035	-0.015	-0.015	0.000	0.000	0.000	0.000
371	A	651	HOH	0	-0.010	-0.012	33.065	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	653	HOH	0	0.001	-0.003	41.629	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	656	HOH	0	-0.030	-0.022	27.174	0.008	0.008	0.000	0.000	0.000	0.000
374	A	663	HOH	0	0.027	0.020	15.778	0.040	0.040	0.000	0.000	0.000	0.000
375	A	666	HOH	0	-0.024	-0.011	24.784	0.007	0.007	0.000	0.000	0.000	0.000
376	A	668	HOH	0	-0.028	-0.025	35.026	0.005	0.005	0.000	0.000	0.000	0.000
377	A	681	HOH	0	0.007	0.000	18.300	0.015	0.015	0.000	0.000	0.000	0.000
378	A	683	HOH	0	-0.035	-0.036	40.959	0.001	0.001	0.000	0.000	0.000	0.000
379	A	689	HOH	0	-0.010	-0.007	13.767	-0.057	-0.057	0.000	0.000	0.000	0.000
380	A	694	HOH	0	-0.019	-0.016	17.319	-0.014	-0.014	0.000	0.000	0.000	0.000
381	A	701	HOH	0	-0.034	-0.029	39.233	0.001	0.001	0.000	0.000	0.000	0.000
382	A	705	HOH	0	-0.001	-0.005	54.566	0.000	0.000	0.000	0.000	0.000	0.000
383	A	717	HOH	0	-0.011	-0.019	3.994	-1.398	-1.306	0.000	-0.036	-0.056	0.000
384	A	721	HOH	0	-0.030	-0.026	39.989	0.000	0.000	0.000	0.000	0.000	0.000
385	A	726	HOH	0	-0.022	-0.016	34.983	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	731	HOH	0	0.000	-0.004	51.991	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	736	HOH	0	-0.011	-0.004	24.044	0.003	0.003	0.000	0.000	0.000	0.000
388	A	738	HOH	0	-0.016	-0.017	24.658	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	742	HOH	0	0.004	0.001	42.993	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	750	HOH	0	-0.001	0.000	36.998	0.003	0.003	0.000	0.000	0.000	0.000
391	A	756	HOH	0	-0.015	-0.014	53.325	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	760	HOH	0	0.005	0.001	45.009	0.000	0.000	0.000	0.000	0.000	0.000
393	A	766	HOH	0	-0.004	-0.004	23.504	0.008	0.008	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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