FMO DATABASE

FMODB ID: R5588

Calculation Name: 7SGW-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-(naphthalen-1-yl)pyridine-3-carboxamide

ligand 3-letter code: L30

PDB ID: 7SGW

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-11-25

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein 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	395
LigandCharge
Software	ABINIT-MP

Total energy (hartree)

FMO2-HF: Electronic energy	-4973714.785483
FMO2-HF: Nuclear repulsion	4840013.052162
FMO2-HF: Total energy	-133701.733321
FMO2-MP2: Total energy	-134081.692508

3D Structure

Snapshot

Ligand structure

L30

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.
-63.326	-44.114	31.316	-15.234	-35.296	0.050

Interactive mode: IFIE and PIEDA for fragment #395(A:501:L30)

Summations of interaction energy for fragment #395(A:501:L30)

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.
-63.326	-44.114	31.316	-15.234	-35.296	-0.05

Interaction energy analysis for fragmet #395(A:501:L30)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.049

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	3	ARG	1	0.994	1.004	47.110	0.102	0.102	0.000	0.000	0.000	0.000
2	A	4	THR	0	-0.033	-0.026	47.510	-0.002	-0.002	0.000	0.000	0.000	0.000
3	A	5	ILE	0	-0.045	-0.016	41.864	0.002	0.002	0.000	0.000	0.000	0.000
4	A	6	LYS	1	0.959	0.988	44.368	0.124	0.124	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.042	-0.015	39.298	-0.002	-0.002	0.000	0.000	0.000	0.000
6	A	8	PHE	0	0.017	0.013	38.466	0.007	0.007	0.000	0.000	0.000	0.000
7	A	9	THR	0	0.025	0.016	35.860	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.002	-0.005	31.725	0.000	0.000	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.033	0.004	30.110	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.720	-0.811	29.078	-0.263	-0.263	0.000	0.000	0.000	0.000
11	A	13	ASN	0	0.024	0.034	30.336	0.002	0.002	0.000	0.000	0.000	0.000
12	A	14	ILE	0	0.007	0.030	31.851	0.005	0.005	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.026	-0.022	34.786	0.024	0.024	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.027	0.000	36.136	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	17	HIS	0	-0.022	-0.009	37.199	0.017	0.017	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.046	-0.043	40.385	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.025	0.005	39.874	0.008	0.008	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.018	-0.014	43.235	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.003	0.013	40.797	0.000	0.000	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.771	-0.866	44.242	-0.098	-0.098	0.000	0.000	0.000	0.000
21	A	23	MET	0	-0.079	-0.050	44.364	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.096	-0.065	44.880	0.000	0.000	0.000	0.000	0.000	0.000
23	A	25	MET	0	0.001	0.011	42.974	0.003	0.003	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.041	-0.038	37.289	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	27	TYR	0	0.063	0.010	35.733	0.004	0.004	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.001	0.008	35.326	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.054	-0.025	36.150	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.012	0.006	39.199	0.008	0.008	0.000	0.000	0.000	0.000
29	A	31	PHE	0	0.031	-0.005	36.061	0.002	0.002	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.054	0.055	34.556	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.037	-0.036	29.359	0.001	0.001	0.000	0.000	0.000	0.000
32	A	34	THR	0	0.022	0.021	31.366	0.002	0.002	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.052	-0.031	26.023	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.018	0.004	29.805	0.009	0.009	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.816	-0.897	27.932	-0.290	-0.290	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.052	0.016	24.914	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.055	-0.014	25.212	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.840	-0.898	26.713	-0.241	-0.241	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.004	-0.012	28.548	0.012	0.012	0.000	0.000	0.000	0.000
40	A	42	THR	0	0.021	-0.004	30.400	0.016	0.016	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.929	0.945	31.075	0.190	0.190	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.018	0.005	33.147	0.010	0.010	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.876	0.929	36.629	0.111	0.111	0.000	0.000	0.000	0.000
44	A	46	PRO	0	0.038	0.023	39.796	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	47	HIS	0	-0.044	-0.016	38.972	0.005	0.005	0.000	0.000	0.000	0.000
46	A	48	ASN	0	0.099	0.018	42.236	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.017	0.004	40.136	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	HIS	0	0.046	0.033	37.253	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.790	-0.886	40.083	-0.123	-0.123	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.055	-0.026	42.181	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.859	0.934	36.597	0.158	0.158	0.000	0.000	0.000	0.000
52	A	54	THR	0	0.021	0.012	33.573	0.005	0.005	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.027	-0.007	33.099	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	56	TYR	0	0.006	-0.014	27.802	0.007	0.007	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.022	-0.010	31.079	0.006	0.006	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.001	-0.015	27.563	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	59	PRO	0	0.022	0.013	29.168	0.013	0.013	0.000	0.000	0.000	0.000
58	A	60	ASN	0	-0.079	-0.043	32.133	0.002	0.002	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.743	-0.867	34.678	-0.161	-0.161	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.851	-0.919	36.252	-0.172	-0.172	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.019	-0.011	37.171	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.003	0.011	33.867	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.834	0.914	32.496	0.170	0.170	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.005	0.005	32.441	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.721	-0.816	33.480	-0.208	-0.208	0.000	0.000	0.000	0.000
66	A	68	ALA	0	-0.011	-0.017	28.778	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.019	-0.006	27.380	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.848	-0.912	29.093	-0.260	-0.260	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.006	-0.015	27.267	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.057	-0.055	24.100	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	73	HIS	0	-0.048	0.005	24.135	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	74	THR	0	0.021	-0.002	22.068	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.042	0.019	24.774	0.018	0.018	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.767	-0.837	20.567	-0.448	-0.448	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.065	0.023	24.057	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.041	0.000	21.535	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.014	0.009	19.525	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.029	0.018	21.624	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.046	0.012	23.640	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.745	0.878	16.567	0.597	0.597	0.000	0.000	0.000	0.000
81	A	83	TYR	0	0.023	0.003	19.062	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	84	MET	0	-0.016	0.014	20.694	0.001	0.001	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.057	-0.045	19.541	0.014	0.014	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.045	0.021	16.734	0.001	0.001	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.038	0.031	18.158	0.001	0.001	0.000	0.000	0.000	0.000
86	A	88	ASN	0	-0.046	-0.024	21.028	0.032	0.032	0.000	0.000	0.000	0.000
87	A	89	HIS	0	0.008	0.013	17.727	0.040	0.040	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.032	0.004	16.279	0.031	0.031	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.792	0.874	18.835	0.307	0.307	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.809	0.901	21.380	0.350	0.350	0.000	0.000	0.000	0.000
91	A	93	TRP	0	-0.034	-0.022	12.802	0.016	0.016	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.823	0.921	19.472	0.330	0.330	0.000	0.000	0.000	0.000
93	A	95	TYR	0	0.054	0.005	17.527	-0.046	-0.046	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.022	0.012	19.799	0.021	0.021	0.000	0.000	0.000	0.000
95	A	97	GLN	0	0.036	-0.006	21.697	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.027	-0.012	20.168	0.032	0.032	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.045	-0.030	22.268	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	100	GLY	0	-0.006	-0.001	24.299	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.021	0.014	19.368	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	102	THR	0	0.024	0.006	20.199	0.029	0.029	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.008	-0.016	17.043	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.027	-0.026	13.551	0.021	0.021	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.902	0.980	15.677	0.268	0.268	0.000	0.000	0.000	0.000
104	A	106	TRP	0	-0.002	0.016	9.801	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.020	0.008	13.322	0.083	0.083	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.845	-0.910	12.475	-0.615	-0.615	0.000	0.000	0.000	0.000
107	A	109	ASN	0	-0.001	-0.007	6.977	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	109	ASN	0	0.056	0.032	7.594	-0.261	-0.261	0.000	0.000	0.000	0.000
109	A	111	CYS	0	-0.017	0.023	6.992	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	TYR	0	0.012	-0.015	5.138	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.008	0.010	7.266	-0.099	-0.099	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.031	0.026	10.567	0.058	0.058	0.000	0.000	0.000	0.000
113	A	115	THR	0	-0.007	-0.008	8.434	0.124	0.124	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.035	0.033	10.272	0.021	0.021	0.000	0.000	0.000	0.000
115	A	117	LEU	0	0.024	0.004	11.888	0.088	0.088	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.014	-0.002	14.507	0.080	0.080	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.023	-0.022	12.662	0.063	0.063	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.015	0.013	15.209	0.077	0.077	0.000	0.000	0.000	0.000
119	A	121	GLN	0	-0.076	-0.044	17.443	0.113	0.113	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.073	-0.012	17.299	0.117	0.117	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.003	0.012	15.813	0.025	0.025	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.955	-0.970	19.891	-0.328	-0.328	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.006	-0.013	18.022	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.894	0.945	21.975	0.344	0.344	0.000	0.000	0.000	0.000
125	A	127	PHE	0	0.009	-0.007	18.256	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	128	ASN	0	0.037	0.013	23.392	0.048	0.048	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.077	0.044	22.702	0.025	0.025	0.000	0.000	0.000	0.000
128	A	129	PRO	0	-0.006	0.007	25.738	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.033	0.036	24.398	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.007	-0.009	19.341	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.030	-0.004	23.115	0.003	0.003	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.721	-0.810	26.012	-0.300	-0.300	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.002	0.000	22.431	0.005	0.005	0.000	0.000	0.000	0.000
134	A	136	TYR	0	-0.026	-0.025	20.069	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	136	TYR	0	0.023	0.016	22.985	0.005	0.005	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.859	0.916	25.495	0.325	0.325	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.003	-0.001	20.684	0.009	0.009	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.884	0.963	22.781	0.431	0.431	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.011	0.012	24.422	0.014	0.014	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.021	0.013	24.300	0.021	0.021	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.912	-0.939	24.135	-0.286	-0.286	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.041	0.021	19.481	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.010	0.023	19.602	-0.044	-0.044	0.000	0.000	0.000	0.000
144	A	146	ASN	0	0.051	0.030	19.831	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	147	PHE	0	0.051	0.032	17.420	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	148	CYS	0	-0.023	-0.014	15.498	-0.064	-0.064	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.035	-0.010	15.490	-0.073	-0.073	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.026	0.020	17.348	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.007	0.010	12.348	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.010	0.002	11.278	-0.073	-0.073	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.023	0.018	13.770	-0.036	-0.036	0.000	0.000	0.000	0.000
152	A	154	TYR	0	-0.039	-0.059	16.440	0.013	0.013	0.000	0.000	0.000	0.000
153	A	155	CYS	0	-0.061	-0.029	11.154	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.059	-0.017	12.193	-0.051	-0.051	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.829	0.920	7.505	1.501	1.501	0.000	0.000	0.000	0.000
156	A	158	THR	0	-0.024	-0.020	11.318	0.154	0.154	0.000	0.000	0.000	0.000
157	A	159	VAL	0	0.046	0.018	11.174	-0.149	-0.149	0.000	0.000	0.000	0.000
158	A	160	GLY	0	-0.019	0.004	11.198	0.072	0.072	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.809	-0.855	7.697	-1.418	-1.418	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.035	0.002	2.174	-0.673	0.107	0.900	-0.303	-1.377	-0.001
161	A	163	GLY	0	0.031	0.020	3.678	-1.776	-1.079	0.016	-0.241	-0.472	-0.001
162	A	164	ASP	-1	-0.769	-0.871	1.700	-36.014	-37.236	18.867	-8.596	-9.049	-0.069
163	A	165	VAL	0	0.002	0.000	3.732	0.728	0.900	0.054	0.379	-0.605	0.002
164	A	166	ARG	1	0.853	0.906	4.678	2.577	3.030	0.000	-0.038	-0.415	0.000
165	A	167	GLU	-1	-0.863	-0.932	5.462	-0.176	-0.176	0.000	0.000	0.000	0.000
166	A	168	THR	0	-0.033	-0.038	7.343	0.782	0.782	0.000	0.000	0.000	0.000
167	A	169	MET	0	-0.024	-0.016	9.352	0.410	0.410	0.000	0.000	0.000	0.000
168	A	170	SER	0	0.002	0.012	9.984	0.348	0.348	0.000	0.000	0.000	0.000
169	A	171	TYR	0	-0.052	-0.020	11.371	0.249	0.249	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.011	-0.010	13.674	0.152	0.152	0.000	0.000	0.000	0.000
171	A	173	PHE	0	-0.001	-0.032	12.605	0.093	0.093	0.000	0.000	0.000	0.000
172	A	174	GLN	0	-0.015	-0.008	15.947	0.120	0.120	0.000	0.000	0.000	0.000
173	A	175	HIS	0	-0.001	0.038	18.010	0.092	0.092	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.004	-0.001	19.669	0.027	0.027	0.000	0.000	0.000	0.000
175	A	177	ASN	0	-0.002	0.014	21.323	0.014	0.014	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.048	0.004	17.790	0.001	0.001	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.827	-0.897	21.949	-0.300	-0.300	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.013	-0.021	24.674	0.024	0.024	0.000	0.000	0.000	0.000
179	A	181	CYS	0	-0.072	-0.003	20.055	0.007	0.007	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.859	0.925	22.047	0.164	0.164	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.841	0.938	13.185	0.387	0.387	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.023	-0.001	20.332	0.011	0.011	0.000	0.000	0.000	0.000
183	A	185	LEU	0	0.014	-0.006	15.633	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	ASN	0	0.033	0.005	19.799	0.012	0.012	0.000	0.000	0.000	0.000
185	A	187	VAL	0	0.000	-0.001	17.631	0.008	0.008	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.022	0.008	20.327	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	189	CYS	0	-0.038	-0.012	22.088	0.029	0.029	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.959	0.974	23.683	-0.107	-0.107	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.002	-0.012	25.819	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	192	CYS	0	0.008	-0.025	23.900	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.030	0.040	26.677	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	194	GLN	0	-0.002	-0.002	24.894	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.017	0.013	22.092	0.008	0.008	0.000	0.000	0.000	0.000
194	A	195	GLN	0	0.001	0.006	22.075	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	THR	0	-0.013	-0.008	18.362	0.007	0.007	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.019	-0.009	21.336	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.006	0.003	15.336	0.009	0.009	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.850	0.887	19.544	0.248	0.248	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.060	0.046	19.316	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.047	0.010	14.128	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.925	-0.965	14.238	-0.354	-0.354	0.000	0.000	0.000	0.000
202	A	204	ALA	0	-0.043	-0.020	15.060	0.028	0.028	0.000	0.000	0.000	0.000
203	A	205	VAL	0	0.004	-0.001	14.406	0.025	0.025	0.000	0.000	0.000	0.000
204	A	206	MET	0	-0.016	0.021	9.215	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	207	TYR	0	-0.022	-0.014	9.581	0.211	0.211	0.000	0.000	0.000	0.000
206	A	208	MET	0	0.024	0.038	2.454	-2.184	-1.098	2.250	-0.740	-2.596	0.005
207	A	209	GLY	0	-0.044	-0.027	6.205	0.249	0.249	0.000	0.000	0.000	0.000
208	A	210	THR	0	-0.045	-0.025	7.123	0.208	0.208	0.000	0.000	0.000	0.000
209	A	211	LEU	0	0.054	0.034	6.278	-0.183	-0.183	0.000	0.000	0.000	0.000
210	A	212	SER	0	0.000	0.030	9.520	-0.059	-0.059	0.000	0.000	0.000	0.000
211	A	213	TYR	0	0.001	-0.053	13.271	0.021	0.021	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.816	-0.911	15.297	-0.072	-0.072	0.000	0.000	0.000	0.000
213	A	215	GLN	0	-0.022	-0.021	14.579	0.019	0.019	0.000	0.000	0.000	0.000
214	A	216	PHE	0	-0.021	-0.008	13.693	0.031	0.031	0.000	0.000	0.000	0.000
215	A	217	LYS	1	0.881	0.949	15.626	0.189	0.189	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.834	0.918	19.167	0.045	0.045	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.018	0.007	18.158	0.010	0.010	0.000	0.000	0.000	0.000
218	A	220	VAL	0	-0.037	-0.010	12.783	0.023	0.023	0.000	0.000	0.000	0.000
219	A	221	GLN	0	0.001	-0.003	14.994	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.015	-0.012	11.954	0.044	0.044	0.000	0.000	0.000	0.000
221	A	223	PRO	0	0.028	0.005	12.363	-0.027	-0.027	0.000	0.000	0.000	0.000
222	A	224	CYS	0	0.006	0.017	15.340	-0.045	-0.045	0.000	0.000	0.000	0.000
223	A	225	THR	0	0.062	0.020	18.467	0.025	0.025	0.000	0.000	0.000	0.000
224	A	226	CYS	0	-0.061	-0.019	19.813	0.013	0.013	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.056	0.037	20.041	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.891	0.941	20.474	-0.189	-0.189	0.000	0.000	0.000	0.000
227	A	229	GLN	0	0.006	-0.002	16.668	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	230	ALA	0	-0.026	-0.009	18.103	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	231	THR	0	0.012	0.008	17.627	0.025	0.025	0.000	0.000	0.000	0.000
230	A	232	LYS	1	0.912	0.970	12.329	-0.058	-0.058	0.000	0.000	0.000	0.000
231	A	233	TYR	0	0.053	0.029	16.987	0.011	0.011	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.041	-0.007	17.554	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	235	VAL	0	0.003	-0.006	19.665	0.008	0.008	0.000	0.000	0.000	0.000
234	A	236	GLN	0	0.024	0.005	22.353	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	GLN	0	-0.014	-0.009	17.922	0.007	0.007	0.000	0.000	0.000	0.000
236	A	238	GLU	-1	-0.834	-0.882	21.728	-0.169	-0.169	0.000	0.000	0.000	0.000
237	A	239	SER	0	0.008	-0.017	18.765	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	240	PRO	0	0.064	0.051	21.020	0.012	0.012	0.000	0.000	0.000	0.000
239	A	241	PHE	0	-0.028	0.000	15.189	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.031	0.004	14.457	0.024	0.024	0.000	0.000	0.000	0.000
241	A	243	MET	0	-0.002	0.020	7.704	0.072	0.072	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.053	0.030	9.425	0.075	0.075	0.000	0.000	0.000	0.000
243	A	245	SER	0	0.026	-0.008	4.221	0.018	0.128	-0.001	-0.010	-0.100	0.000
244	A	246	ALA	0	-0.004	-0.016	3.807	0.316	0.701	0.004	-0.067	-0.323	0.000
245	A	247	PRO	0	0.047	0.029	2.547	-5.144	-1.969	3.028	-2.011	-4.192	0.008
246	A	247	PRO	0	0.017	0.038	3.052	-2.304	-2.129	0.213	1.094	-1.482	0.004
247	A	249	ALA	0	0.007	0.009	5.814	0.717	0.717	0.000	0.000	0.000	0.000
248	A	250	GLN	0	-0.034	-0.013	9.101	-0.493	-0.493	0.000	0.000	0.000	0.000
249	A	251	TYR	0	0.022	0.010	10.880	0.028	0.028	0.000	0.000	0.000	0.000
250	A	252	GLU	-1	-0.888	-0.941	12.956	0.054	0.054	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.035	-0.006	12.775	-0.034	-0.034	0.000	0.000	0.000	0.000
252	A	254	LYS	1	0.847	0.900	16.470	0.012	0.012	0.000	0.000	0.000	0.000
253	A	255	HIS	0	-0.008	-0.016	19.933	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	256	GLY	0	0.009	0.007	22.126	0.020	0.020	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.081	-0.052	18.999	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	258	PHE	0	-0.040	-0.020	15.374	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	259	THR	0	-0.053	-0.012	16.928	0.044	0.044	0.000	0.000	0.000	0.000
258	A	260	CYS	0	0.002	0.002	13.977	0.049	0.049	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.005	0.007	11.350	-0.039	-0.039	0.000	0.000	0.000	0.000
260	A	262	SER	0	0.006	0.007	7.428	0.133	0.133	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.752	-0.848	8.372	-0.204	-0.204	0.000	0.000	0.000	0.000
262	A	264	TYR	0	-0.028	-0.022	3.042	-3.689	-0.817	1.330	-0.755	-3.447	0.001
263	A	265	THR	0	-0.037	-0.034	6.356	0.629	0.629	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.003	0.003	8.041	-0.253	-0.253	0.000	0.000	0.000	0.000
265	A	267	ASN	0	0.025	0.007	7.599	0.969	0.969	0.000	0.000	0.000	0.000
266	A	268	TYR	0	0.055	0.025	2.719	-7.414	-2.873	1.784	-1.697	-4.628	0.000
267	A	269	GLN	0	0.005	-0.001	2.418	-2.475	-0.746	0.940	-0.919	-1.751	0.006
268	A	270	CYS	0	-0.072	-0.027	3.302	0.233	0.138	0.031	0.310	-0.247	0.000
269	A	271	GLY	0	0.058	0.036	5.085	0.580	0.580	0.000	0.000	0.000	0.000
270	A	272	HIS	0	-0.070	-0.060	6.415	-0.499	-0.499	0.000	0.000	0.000	0.000
271	A	273	TYR	0	0.037	-0.015	2.565	-2.579	-0.197	1.798	-1.017	-3.162	-0.002
272	A	274	LYS	1	0.840	0.923	7.720	0.164	0.164	0.000	0.000	0.000	0.000
273	A	275	HIS	0	0.034	0.008	10.369	-0.081	-0.081	0.000	0.000	0.000	0.000
274	A	276	ILE	0	0.016	0.014	12.800	0.122	0.122	0.000	0.000	0.000	0.000
275	A	277	THR	0	-0.013	-0.033	15.515	-0.062	-0.062	0.000	0.000	0.000	0.000
276	A	278	SER	0	0.025	0.022	18.383	0.072	0.072	0.000	0.000	0.000	0.000
277	A	279	LYS	1	0.879	0.951	20.755	0.308	0.308	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.728	-0.821	24.287	-0.185	-0.185	0.000	0.000	0.000	0.000
279	A	281	THR	0	-0.027	-0.017	24.726	0.026	0.026	0.000	0.000	0.000	0.000
280	A	282	LEU	0	0.003	0.026	19.312	-0.036	-0.036	0.000	0.000	0.000	0.000
281	A	283	TYR	0	-0.050	-0.041	20.715	0.039	0.039	0.000	0.000	0.000	0.000
282	A	284	CYS	0	0.018	0.013	15.889	-0.070	-0.070	0.000	0.000	0.000	0.000
283	A	285	ILE	0	-0.005	0.013	16.342	0.045	0.045	0.000	0.000	0.000	0.000
284	A	286	ASP	-1	-0.767	-0.856	13.720	-0.379	-0.379	0.000	0.000	0.000	0.000
285	A	287	GLY	0	0.095	0.064	14.512	0.053	0.053	0.000	0.000	0.000	0.000
286	A	288	ALA	0	0.001	0.007	15.565	0.004	0.004	0.000	0.000	0.000	0.000
287	A	289	LEU	0	-0.028	0.006	17.302	0.037	0.037	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.005	0.006	18.880	-0.038	-0.038	0.000	0.000	0.000	0.000
289	A	291	THR	0	0.002	0.008	19.693	0.035	0.035	0.000	0.000	0.000	0.000
290	A	292	LYS	1	0.976	0.991	21.346	0.074	0.074	0.000	0.000	0.000	0.000
291	A	293	SER	0	-0.006	-0.004	21.298	0.014	0.014	0.000	0.000	0.000	0.000
292	A	293	SER	0	0.025	0.008	23.713	-0.019	-0.019	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.825	-0.896	21.994	-0.015	-0.015	0.000	0.000	0.000	0.000
294	A	296	TYR	0	-0.032	-0.036	14.113	-0.020	-0.020	0.000	0.000	0.000	0.000
295	A	297	LYS	1	0.912	0.954	16.025	-0.385	-0.385	0.000	0.000	0.000	0.000
296	A	298	GLY	0	0.043	0.030	13.392	0.008	0.008	0.000	0.000	0.000	0.000
297	A	299	PRO	0	-0.039	-0.006	8.805	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	300	ILE	0	0.031	0.020	8.420	-0.238	-0.238	0.000	0.000	0.000	0.000
299	A	301	THR	0	0.028	-0.003	3.453	0.478	1.037	0.009	-0.082	-0.486	0.000
300	A	302	ASP	-1	-0.724	-0.808	4.831	-5.870	-5.652	-0.001	-0.008	-0.209	0.000
301	A	303	VAL	0	0.004	0.003	7.522	0.302	0.302	0.000	0.000	0.000	0.000
302	A	304	PHE	0	0.034	0.010	10.439	0.005	0.005	0.000	0.000	0.000	0.000
303	A	305	TYR	0	-0.026	-0.049	12.556	0.129	0.129	0.000	0.000	0.000	0.000
304	A	306	LYS	1	0.924	0.956	16.840	0.355	0.355	0.000	0.000	0.000	0.000
305	A	307	GLU	-1	-0.836	-0.872	19.695	-0.231	-0.231	0.000	0.000	0.000	0.000
306	A	308	ASN	0	-0.048	-0.035	21.655	0.007	0.007	0.000	0.000	0.000	0.000
307	A	309	SER	0	0.000	-0.021	24.529	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	310	TYR	0	0.028	0.015	21.882	0.012	0.012	0.000	0.000	0.000	0.000
309	A	311	THR	0	-0.015	-0.018	24.586	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	311	THR	0	0.011	0.020	24.076	0.005	0.005	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.035	-0.026	25.767	0.002	0.002	0.000	0.000	0.000	0.000
312	A	314	ILE	0	-0.060	-0.028	23.603	0.008	0.008	0.000	0.000	0.000	0.000
313	A	315	LYS	0	0.043	0.036	27.756	0.016	0.016	0.000	0.000	0.000	0.000
314	A	602	HOH	0	-0.028	-0.013	24.261	0.007	0.007	0.000	0.000	0.000	0.000
315	A	611	HOH	0	-0.017	-0.030	32.558	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	612	HOH	0	0.009	0.009	11.533	-0.097	-0.097	0.000	0.000	0.000	0.000
317	A	614	HOH	0	-0.068	-0.060	31.264	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	619	HOH	0	-0.010	-0.019	8.671	0.049	0.049	0.000	0.000	0.000	0.000
319	A	620	HOH	0	0.000	-0.003	24.352	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	622	HOH	0	0.011	-0.003	43.021	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	626	HOH	0	-0.064	-0.047	37.286	0.004	0.004	0.000	0.000	0.000	0.000
322	A	627	HOH	0	-0.014	-0.028	25.916	-0.011	-0.011	0.000	0.000	0.000	0.000
323	A	632	HOH	0	-0.007	-0.002	21.137	0.012	0.012	0.000	0.000	0.000	0.000
324	A	633	HOH	0	-0.019	-0.020	6.090	-0.016	-0.016	0.000	0.000	0.000	0.000
325	A	635	HOH	0	-0.025	-0.039	10.414	0.056	0.056	0.000	0.000	0.000	0.000
326	A	636	HOH	0	-0.023	-0.018	19.990	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	640	HOH	0	-0.047	-0.037	26.036	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	641	HOH	0	0.016	0.009	38.190	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	644	HOH	0	-0.019	-0.015	22.361	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	647	HOH	0	-0.040	-0.032	29.312	0.000	0.000	0.000	0.000	0.000	0.000
331	A	648	HOH	0	0.000	-0.007	41.990	0.002	0.002	0.000	0.000	0.000	0.000
332	A	649	HOH	0	-0.037	-0.047	14.582	0.018	0.018	0.000	0.000	0.000	0.000
333	A	650	HOH	0	-0.009	0.003	27.362	0.000	0.000	0.000	0.000	0.000	0.000
334	A	651	HOH	0	-0.029	-0.034	20.283	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	652	HOH	0	-0.027	-0.026	6.136	0.061	0.061	0.000	0.000	0.000	0.000
336	A	654	HOH	0	-0.049	-0.034	27.705	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	659	HOH	0	-0.020	-0.020	17.207	0.019	0.019	0.000	0.000	0.000	0.000
338	A	660	HOH	0	-0.059	-0.035	21.285	0.016	0.016	0.000	0.000	0.000	0.000
339	A	661	HOH	0	0.021	0.010	43.370	0.002	0.002	0.000	0.000	0.000	0.000
340	A	662	HOH	0	-0.044	-0.044	22.854	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	670	HOH	0	-0.056	-0.042	31.118	0.005	0.005	0.000	0.000	0.000	0.000
342	A	674	HOH	0	-0.036	-0.029	32.534	0.002	0.002	0.000	0.000	0.000	0.000
343	A	675	HOH	0	-0.037	-0.033	20.279	0.015	0.015	0.000	0.000	0.000	0.000
344	A	676	HOH	0	-0.009	-0.031	34.382	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	677	HOH	0	-0.019	-0.012	25.540	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	687	HOH	0	-0.025	-0.036	31.270	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	689	HOH	0	-0.007	-0.008	17.143	0.014	0.014	0.000	0.000	0.000	0.000
348	A	690	HOH	0	0.001	-0.031	11.840	0.047	0.047	0.000	0.000	0.000	0.000
349	A	691	HOH	0	-0.012	-0.018	12.415	-0.016	-0.016	0.000	0.000	0.000	0.000
350	A	693	HOH	0	-0.005	-0.016	14.668	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	694	HOH	0	0.002	-0.016	21.332	-0.013	-0.013	0.000	0.000	0.000	0.000
352	A	696	HOH	0	0.009	0.015	21.679	0.008	0.008	0.000	0.000	0.000	0.000
353	A	697	HOH	0	-0.050	-0.033	22.536	0.001	0.001	0.000	0.000	0.000	0.000
354	A	698	HOH	0	-0.040	-0.033	34.993	0.005	0.005	0.000	0.000	0.000	0.000
355	A	699	HOH	0	0.006	-0.011	7.508	0.101	0.101	0.000	0.000	0.000	0.000
356	A	700	HOH	0	-0.010	-0.014	23.472	-0.011	-0.011	0.000	0.000	0.000	0.000
357	A	702	HOH	0	-0.013	-0.018	13.801	-0.011	-0.011	0.000	0.000	0.000	0.000
358	A	703	HOH	0	-0.060	-0.050	37.590	0.002	0.002	0.000	0.000	0.000	0.000
359	A	705	HOH	0	0.008	-0.013	22.782	0.012	0.012	0.000	0.000	0.000	0.000
360	A	706	HOH	0	-0.017	-0.017	34.058	0.002	0.002	0.000	0.000	0.000	0.000
361	A	707	HOH	0	-0.019	-0.024	9.730	0.060	0.060	0.000	0.000	0.000	0.000
362	A	708	HOH	0	-0.017	-0.020	25.358	-0.010	-0.010	0.000	0.000	0.000	0.000
363	A	713	HOH	0	-0.001	-0.003	30.782	0.002	0.002	0.000	0.000	0.000	0.000
364	A	714	HOH	0	-0.034	-0.023	18.010	0.020	0.020	0.000	0.000	0.000	0.000
365	A	716	HOH	0	-0.006	-0.008	3.253	-0.020	0.358	0.008	-0.144	-0.241	0.000
366	A	719	HOH	0	-0.011	-0.029	20.898	0.012	0.012	0.000	0.000	0.000	0.000
367	A	720	HOH	0	0.037	0.019	26.062	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	721	HOH	0	-0.036	-0.032	22.288	0.011	0.011	0.000	0.000	0.000	0.000
369	A	722	HOH	0	-0.003	-0.005	17.085	-0.030	-0.030	0.000	0.000	0.000	0.000
370	A	724	HOH	0	0.003	-0.003	7.409	-0.008	-0.008	0.000	0.000	0.000	0.000
371	A	725	HOH	0	-0.002	-0.006	24.444	0.003	0.003	0.000	0.000	0.000	0.000
372	A	727	HOH	0	0.004	-0.011	16.284	-0.015	-0.015	0.000	0.000	0.000	0.000
373	A	728	HOH	0	0.008	-0.004	7.691	-0.034	-0.034	0.000	0.000	0.000	0.000
374	A	730	HOH	0	-0.028	-0.039	3.335	-1.949	-1.132	0.086	-0.389	-0.514	-0.003
375	A	731	HOH	0	0.029	0.019	26.326	-0.007	-0.007	0.000	0.000	0.000	0.000
376	A	736	HOH	0	-0.021	-0.020	25.412	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	738	HOH	0	0.001	-0.001	23.366	-0.010	-0.010	0.000	0.000	0.000	0.000
378	A	740	HOH	0	0.026	0.015	24.124	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	741	HOH	0	0.018	0.016	16.520	0.004	0.004	0.000	0.000	0.000	0.000
380	A	747	HOH	0	-0.003	-0.006	35.559	0.000	0.000	0.000	0.000	0.000	0.000
381	A	748	HOH	0	-0.003	-0.013	16.067	-0.017	-0.017	0.000	0.000	0.000	0.000
382	A	753	HOH	0	0.003	-0.006	9.421	-0.080	-0.080	0.000	0.000	0.000	0.000
383	A	754	HOH	0	0.047	0.030	24.048	-0.010	-0.010	0.000	0.000	0.000	0.000
384	A	759	HOH	0	0.052	0.025	19.563	-0.021	-0.021	0.000	0.000	0.000	0.000
385	A	761	HOH	0	-0.007	-0.009	12.796	-0.034	-0.034	0.000	0.000	0.000	0.000
386	A	767	HOH	0	-0.019	-0.022	26.035	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	768	HOH	0	-0.017	-0.021	24.168	-0.007	-0.007	0.000	0.000	0.000	0.000
388	A	769	HOH	0	-0.002	-0.001	9.715	-0.044	-0.044	0.000	0.000	0.000	0.000
389	A	778	HOH	0	-0.021	-0.026	32.472	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	784	HOH	0	0.026	0.019	18.884	-0.022	-0.022	0.000	0.000	0.000	0.000
391	A	787	HOH	0	0.005	-0.001	18.150	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	790	HOH	0	-0.002	-0.006	23.163	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	791	HOH	0	0.005	-0.003	8.156	-0.025	-0.025	0.000	0.000	0.000	0.000
394	A	793	HOH	0	-0.007	-0.018	22.323	-0.005	-0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #395(A:501:L30)