FMO DATABASE

FMODB ID: ZYYVN

Calculation Name: 7SGV-A-Xray89

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

ligand 3-letter code: L30

PDB ID: 7SGV

Chain ID: A

ChEMBL ID:
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UniProt ID:
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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	397
LigandCharge
Software	ABINIT-MP

Total energy (hartree)

FMO2-HF: Electronic energy	-4904247.771014
FMO2-HF: Nuclear repulsion	4772797.472471
FMO2-HF: Total energy	-131450.298543
FMO2-MP2: Total energy	-131827.462493

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.
-74.910	-61.052	42.812	-19.988	-36.684	0.016

Interactive mode: IFIE and PIEDA for fragment #397(A:501:L30)

Summations of interaction energy for fragment #397(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.
-74.91	-61.052	42.812	-19.988	-36.684	-0.016

Interaction energy analysis for fragmet #397(A:501:L30)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.013

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	0	ALA	1	0.823	0.898	54.676	0.062	0.062	0.000	0.000	0.000	0.000
2	A	1	GLU	-1	-0.822	-0.917	53.985	-0.069	-0.069	0.000	0.000	0.000	0.000
3	A	2	VAL	0	0.003	0.001	51.729	-0.001	-0.001	0.000	0.000	0.000	0.000
4	A	3	ARG	1	0.937	0.988	46.600	0.087	0.087	0.000	0.000	0.000	0.000
5	A	4	THR	0	0.025	0.002	47.615	-0.001	-0.001	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.061	-0.026	42.028	0.003	0.003	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.890	0.949	44.264	0.106	0.106	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.038	-0.012	39.306	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.018	0.011	38.476	0.005	0.005	0.000	0.000	0.000	0.000
10	A	9	THR	0	0.019	0.015	35.922	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	9	THR	0	0.012	-0.004	31.673	0.001	0.001	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.015	-0.001	30.270	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.711	-0.811	29.078	-0.222	-0.222	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.001	0.022	30.026	0.002	0.002	0.000	0.000	0.000	0.000
15	A	14	ILE	0	0.005	0.030	31.496	0.005	0.005	0.000	0.000	0.000	0.000
16	A	15	ASN	0	-0.034	-0.019	34.605	0.020	0.020	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.022	0.009	35.949	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	17	HIS	0	-0.017	0.004	37.112	0.015	0.015	0.000	0.000	0.000	0.000
19	A	18	THR	0	-0.031	-0.035	40.351	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.018	0.005	40.019	0.006	0.006	0.000	0.000	0.000	0.000
21	A	20	VAL	0	-0.014	-0.015	43.274	0.001	0.001	0.000	0.000	0.000	0.000
22	A	20	VAL	0	-0.003	0.009	40.921	0.000	0.000	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.779	-0.872	44.373	-0.086	-0.086	0.000	0.000	0.000	0.000
24	A	23	MET	0	-0.061	-0.036	44.425	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	24	SER	0	-0.086	-0.059	44.863	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	25	MET	0	-0.009	-0.001	43.101	0.002	0.002	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.029	-0.030	37.348	0.000	0.000	0.000	0.000	0.000	0.000
28	A	27	TYR	0	0.081	0.010	35.873	0.004	0.004	0.000	0.000	0.000	0.000
29	A	28	GLY	0	-0.029	-0.015	35.566	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	29	GLN	0	-0.071	-0.036	36.314	0.001	0.001	0.000	0.000	0.000	0.000
31	A	29	GLN	0	-0.009	0.010	39.441	0.006	0.006	0.000	0.000	0.000	0.000
32	A	31	PHE	0	0.039	0.006	36.246	0.002	0.002	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.044	0.050	34.841	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	33	PRO	0	-0.049	-0.034	29.552	0.002	0.002	0.000	0.000	0.000	0.000
35	A	34	THR	0	0.032	0.030	31.570	0.003	0.003	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.035	-0.018	26.143	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.017	0.001	29.790	0.009	0.009	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.832	-0.909	27.573	-0.244	-0.244	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.058	0.030	24.922	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.057	-0.017	25.348	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.780	-0.861	26.763	-0.217	-0.217	0.000	0.000	0.000	0.000
42	A	41	VAL	0	-0.008	-0.009	28.547	0.010	0.010	0.000	0.000	0.000	0.000
43	A	42	THR	0	0.038	0.010	30.513	0.014	0.014	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.929	0.944	31.889	0.173	0.173	0.000	0.000	0.000	0.000
45	A	44	ILE	0	-0.034	-0.005	33.248	0.009	0.009	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.874	0.933	36.781	0.098	0.098	0.000	0.000	0.000	0.000
47	A	46	PRO	0	0.053	0.038	39.733	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	47	HIS	0	-0.076	-0.039	39.363	0.006	0.006	0.000	0.000	0.000	0.000
49	A	48	ASN	0	0.096	0.022	42.055	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.012	-0.001	40.009	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	50	HIS	0	0.043	0.038	36.995	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.759	-0.856	39.993	-0.109	-0.109	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.033	-0.013	41.995	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.861	0.934	36.443	0.133	0.133	0.000	0.000	0.000	0.000
55	A	54	THR	0	0.034	0.018	33.438	0.004	0.004	0.000	0.000	0.000	0.000
56	A	55	PHE	0	-0.038	-0.017	33.022	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	56	TYR	0	-0.001	-0.017	27.627	0.006	0.006	0.000	0.000	0.000	0.000
58	A	57	VAL	0	-0.018	-0.011	31.086	0.003	0.003	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.003	-0.013	27.803	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	59	PRO	0	0.016	0.011	29.349	0.012	0.012	0.000	0.000	0.000	0.000
61	A	60	ASN	0	-0.050	-0.031	32.339	0.002	0.002	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.808	-0.910	34.835	-0.141	-0.141	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.838	-0.923	36.278	-0.154	-0.154	0.000	0.000	0.000	0.000
64	A	63	THR	0	0.000	-0.001	37.258	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.025	0.003	34.107	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	65	ARG	1	0.848	0.920	32.583	0.156	0.156	0.000	0.000	0.000	0.000
67	A	66	VAL	0	0.013	0.019	32.492	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.716	-0.811	33.474	-0.179	-0.179	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.003	-0.014	29.058	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	69	PHE	0	-0.030	-0.019	27.456	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.900	-0.950	29.126	-0.197	-0.197	0.000	0.000	0.000	0.000
72	A	71	TYR	0	-0.014	-0.003	27.117	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	71	TYR	0	-0.062	-0.058	24.043	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	73	HIS	0	-0.044	0.001	24.150	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	74	THR	0	0.017	-0.005	22.326	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	74	THR	0	0.035	0.016	24.981	0.016	0.016	0.000	0.000	0.000	0.000
77	A	76	ASP	-1	-0.808	-0.856	20.886	-0.403	-0.403	0.000	0.000	0.000	0.000
78	A	77	PRO	0	0.022	0.008	24.200	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	78	SER	0	-0.058	-0.029	21.333	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	79	PHE	0	0.033	0.015	19.523	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.009	0.002	21.764	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.061	0.022	23.762	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.784	0.887	16.705	0.555	0.555	0.000	0.000	0.000	0.000
84	A	83	TYR	0	0.030	0.006	19.016	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	84	MET	0	-0.010	0.020	20.669	0.003	0.003	0.000	0.000	0.000	0.000
86	A	85	SER	0	-0.018	-0.021	19.522	0.009	0.009	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.020	0.016	16.688	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	87	LEU	0	0.057	0.041	18.150	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	88	ASN	0	-0.043	-0.026	20.949	0.033	0.033	0.000	0.000	0.000	0.000
90	A	89	HIS	0	-0.038	-0.018	17.614	0.034	0.034	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.026	-0.002	16.164	0.029	0.029	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.796	0.880	18.728	0.262	0.262	0.000	0.000	0.000	0.000
93	A	91	LYS	1	0.829	0.910	21.202	0.306	0.306	0.000	0.000	0.000	0.000
94	A	93	TRP	0	-0.048	-0.025	12.711	0.021	0.021	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.829	0.919	19.368	0.262	0.262	0.000	0.000	0.000	0.000
96	A	95	TYR	0	0.050	-0.004	17.305	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	96	PRO	0	-0.028	0.015	19.501	0.013	0.013	0.000	0.000	0.000	0.000
98	A	97	GLN	0	0.048	0.006	21.492	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	98	VAL	0	-0.033	-0.019	19.950	0.024	0.024	0.000	0.000	0.000	0.000
100	A	99	ASN	0	-0.019	-0.008	22.208	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.011	0.005	24.508	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	101	LEU	0	0.000	0.021	19.543	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	102	THR	0	0.004	-0.001	19.919	0.024	0.024	0.000	0.000	0.000	0.000
104	A	103	SER	0	0.017	0.002	16.812	-0.049	-0.049	0.000	0.000	0.000	0.000
105	A	104	ILE	0	-0.023	-0.023	13.346	0.003	0.003	0.000	0.000	0.000	0.000
106	A	105	LYS	1	0.914	0.999	15.425	0.208	0.208	0.000	0.000	0.000	0.000
107	A	106	TRP	0	0.016	0.021	10.039	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.025	0.007	13.281	0.057	0.057	0.000	0.000	0.000	0.000
109	A	108	ASP	-1	-0.776	-0.836	12.541	-0.519	-0.519	0.000	0.000	0.000	0.000
110	A	109	ASN	0	-0.013	-0.010	7.312	0.027	0.027	0.000	0.000	0.000	0.000
111	A	109	ASN	0	0.044	0.027	7.646	-0.231	-0.231	0.000	0.000	0.000	0.000
112	A	111	SER	0	0.053	0.023	7.530	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	112	TYR	0	-0.034	-0.027	4.870	0.046	0.046	0.000	0.000	0.000	0.000
114	A	113	LEU	0	0.027	0.012	6.975	-0.079	-0.079	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.009	0.015	10.331	0.031	0.031	0.000	0.000	0.000	0.000
116	A	115	THR	0	0.018	-0.001	9.252	0.037	0.037	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.003	0.031	10.092	-0.037	-0.037	0.000	0.000	0.000	0.000
118	A	117	LEU	0	0.028	0.007	11.777	0.029	0.029	0.000	0.000	0.000	0.000
119	A	117	LEU	0	-0.008	-0.002	14.413	0.043	0.043	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.009	-0.015	12.750	0.016	0.016	0.000	0.000	0.000	0.000
121	A	120	LEU	0	0.007	-0.002	15.199	0.037	0.037	0.000	0.000	0.000	0.000
122	A	121	GLN	0	-0.068	-0.036	17.467	0.070	0.070	0.000	0.000	0.000	0.000
123	A	121	GLN	0	-0.061	0.000	17.255	0.075	0.075	0.000	0.000	0.000	0.000
124	A	123	ILE	0	0.008	0.008	15.859	0.017	0.017	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.904	-0.947	19.970	-0.257	-0.257	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.006	-0.011	17.851	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.889	0.953	21.955	0.293	0.293	0.000	0.000	0.000	0.000
128	A	127	PHE	0	0.026	0.006	18.240	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	128	ASN	0	0.042	0.024	23.232	0.038	0.038	0.000	0.000	0.000	0.000
130	A	129	PRO	0	0.068	0.044	22.686	0.021	0.021	0.000	0.000	0.000	0.000
131	A	129	PRO	0	0.036	0.031	25.571	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.008	0.028	24.344	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	132	LEU	0	-0.008	-0.012	19.192	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	133	GLN	0	-0.052	-0.024	22.918	0.005	0.005	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.725	-0.820	25.830	-0.241	-0.241	0.000	0.000	0.000	0.000
136	A	135	ALA	0	-0.004	-0.003	22.198	0.006	0.006	0.000	0.000	0.000	0.000
137	A	136	TYR	0	-0.022	-0.020	20.112	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	136	TYR	0	0.024	0.005	22.773	0.007	0.007	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.849	0.911	25.342	0.259	0.259	0.000	0.000	0.000	0.000
140	A	139	ALA	0	-0.014	-0.002	20.470	0.009	0.009	0.000	0.000	0.000	0.000
141	A	140	ARG	1	0.865	0.945	22.595	0.296	0.296	0.000	0.000	0.000	0.000
142	A	141	ALA	0	-0.007	0.013	24.322	0.012	0.012	0.000	0.000	0.000	0.000
143	A	142	GLY	0	0.033	0.020	23.945	0.016	0.016	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-0.898	-0.926	23.911	-0.223	-0.223	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.049	0.024	19.223	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	144	ALA	0	-0.001	0.017	19.454	-0.034	-0.034	0.000	0.000	0.000	0.000
147	A	146	ASN	0	0.063	0.042	19.688	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	147	PHE	0	0.032	0.030	17.378	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	148	CYS	0	-0.013	-0.013	15.275	-0.043	-0.043	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.018	0.002	15.362	-0.063	-0.063	0.000	0.000	0.000	0.000
151	A	150	LEU	0	0.029	0.011	17.283	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	151	ILE	0	-0.014	0.004	12.281	-0.037	-0.037	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.041	-0.009	11.183	-0.068	-0.068	0.000	0.000	0.000	0.000
154	A	153	ALA	0	0.024	0.017	13.765	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	154	TYR	0	-0.011	-0.038	16.494	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	CYS	0	-0.065	-0.038	11.149	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	156	ASN	0	-0.057	-0.021	12.123	-0.065	-0.065	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.844	0.934	7.032	1.679	1.679	0.000	0.000	0.000	0.000
159	A	158	THR	0	0.011	0.013	11.432	0.171	0.171	0.000	0.000	0.000	0.000
160	A	159	VAL	0	0.014	0.000	11.301	-0.153	-0.153	0.000	0.000	0.000	0.000
161	A	160	GLY	0	-0.013	0.003	11.319	0.067	0.067	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.823	-0.866	7.622	-1.498	-1.498	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.007	0.013	2.241	-0.733	0.145	0.723	-0.296	-1.305	-0.001
164	A	163	GLY	0	0.032	0.013	4.267	-1.240	-0.784	0.001	-0.085	-0.373	0.000
165	A	164	ASP	-1	-0.834	-0.899	1.708	-36.355	-36.738	19.921	-9.339	-10.200	-0.071
166	A	165	VAL	0	0.031	0.016	3.653	-0.422	-0.417	0.069	0.597	-0.671	0.002
167	A	166	ARG	1	0.849	0.900	4.748	2.078	2.528	0.000	-0.034	-0.415	0.000
168	A	167	GLU	-1	-0.830	-0.895	5.418	-0.223	-0.223	0.000	0.000	0.000	0.000
169	A	168	THR	0	-0.040	-0.036	7.313	0.576	0.576	0.000	0.000	0.000	0.000
170	A	169	MET	0	-0.048	-0.027	9.307	0.335	0.335	0.000	0.000	0.000	0.000
171	A	170	SER	0	0.006	0.012	9.731	0.267	0.267	0.000	0.000	0.000	0.000
172	A	171	TYR	0	-0.067	-0.052	10.127	0.145	0.145	0.000	0.000	0.000	0.000
173	A	172	LEU	0	0.013	0.001	13.507	0.127	0.127	0.000	0.000	0.000	0.000
174	A	173	PHE	0	-0.024	-0.042	12.748	0.083	0.083	0.000	0.000	0.000	0.000
175	A	174	GLN	0	-0.007	-0.006	15.410	0.104	0.104	0.000	0.000	0.000	0.000
176	A	175	HIS	0	-0.016	0.018	17.785	0.079	0.079	0.000	0.000	0.000	0.000
177	A	176	ALA	0	0.008	0.000	19.584	0.025	0.025	0.000	0.000	0.000	0.000
178	A	177	ASN	0	-0.043	-0.011	21.245	0.014	0.014	0.000	0.000	0.000	0.000
179	A	178	LEU	0	0.036	0.002	17.981	0.000	0.000	0.000	0.000	0.000	0.000
180	A	179	ASP	-1	-0.796	-0.883	22.158	-0.261	-0.261	0.000	0.000	0.000	0.000
181	A	180	SER	0	0.002	-0.015	24.814	0.018	0.018	0.000	0.000	0.000	0.000
182	A	181	CYS	0	-0.075	-0.004	20.049	0.017	0.017	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.861	0.929	21.981	0.147	0.147	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.844	0.931	13.282	0.365	0.365	0.000	0.000	0.000	0.000
185	A	184	VAL	0	-0.023	-0.007	20.362	0.009	0.009	0.000	0.000	0.000	0.000
186	A	185	LEU	0	0.014	0.011	15.803	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	186	ASN	0	0.044	-0.001	20.096	0.007	0.007	0.000	0.000	0.000	0.000
188	A	187	VAL	0	-0.028	-0.012	18.101	0.002	0.002	0.000	0.000	0.000	0.000
189	A	187	VAL	0	0.044	0.027	20.691	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	189	CYS	0	-0.047	-0.027	21.859	0.022	0.022	0.000	0.000	0.000	0.000
191	A	190	NME	0	0.031	0.030	22.935	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	193	ACE	0	0.008	-0.007	27.294	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.001	-0.001	25.454	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.030	-0.005	21.842	0.011	0.011	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.032	0.026	22.262	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.031	-0.015	19.362	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.016	-0.022	21.629	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.005	0.014	15.322	0.006	0.006	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.859	0.893	19.471	0.219	0.219	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.068	0.049	19.255	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.029	0.012	14.091	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.889	-0.956	14.045	-0.433	-0.433	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.068	-0.028	15.092	0.019	0.019	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.002	0.002	14.468	0.021	0.021	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.010	0.025	9.314	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	207	TYR	0	-0.012	-0.008	9.711	0.184	0.184	0.000	0.000	0.000	0.000
207	A	208	MET	0	0.012	0.026	2.676	-2.382	-0.971	1.388	-0.612	-2.187	0.004
208	A	209	GLY	0	-0.043	-0.029	6.056	0.216	0.216	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.045	-0.030	7.181	0.189	0.189	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.058	0.035	6.389	-0.141	-0.141	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.006	0.027	9.676	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	213	TYR	0	-0.005	-0.055	13.394	0.004	0.004	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.839	-0.927	15.450	-0.058	-0.058	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.040	-0.034	14.758	0.017	0.017	0.000	0.000	0.000	0.000
215	A	216	PHE	0	-0.020	-0.011	13.836	0.021	0.021	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.842	0.939	15.860	0.193	0.193	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.872	0.949	19.360	0.047	0.047	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.040	0.015	18.451	0.014	0.014	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.076	-0.036	13.110	0.014	0.014	0.000	0.000	0.000	0.000
220	A	221	GLN	0	0.022	0.010	15.240	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.040	-0.018	11.905	0.020	0.020	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.023	-0.006	12.366	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	224	NME	0	0.001	0.024	15.317	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	226	ACE	0	0.016	-0.008	22.173	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.040	0.014	20.264	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.888	0.952	20.000	-0.144	-0.144	0.000	0.000	0.000	0.000
227	A	229	GLN	0	0.031	0.014	17.002	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	ALA	0	0.011	-0.003	18.119	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	231	THR	0	-0.006	0.007	17.772	0.014	0.014	0.000	0.000	0.000	0.000
230	A	232	LYS	1	0.896	0.962	12.497	0.029	0.029	0.000	0.000	0.000	0.000
231	A	233	TYR	0	0.075	0.044	17.348	0.005	0.005	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.056	-0.016	17.572	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	235	VAL	0	0.006	-0.003	19.755	0.010	0.010	0.000	0.000	0.000	0.000
234	A	236	GLN	0	0.026	0.005	22.550	0.010	0.010	0.000	0.000	0.000	0.000
235	A	236	GLN	0	-0.031	-0.014	18.121	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	238	GLU	-1	-0.812	-0.867	21.726	-0.147	-0.147	0.000	0.000	0.000	0.000
237	A	239	SER	0	0.012	-0.020	18.806	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	240	PRO	0	0.040	0.036	21.062	0.011	0.011	0.000	0.000	0.000	0.000
239	A	241	PHE	0	-0.015	0.006	15.246	0.002	0.002	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.017	0.012	14.653	0.012	0.012	0.000	0.000	0.000	0.000
241	A	243	MET	0	-0.021	0.009	7.866	0.092	0.092	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.047	0.036	9.567	0.036	0.036	0.000	0.000	0.000	0.000
243	A	245	SER	0	0.047	-0.008	4.301	0.050	0.157	-0.001	-0.008	-0.098	0.000
244	A	246	ALA	0	0.011	0.001	3.912	0.348	0.689	0.002	-0.063	-0.280	0.000
245	A	247	PRO	0	0.029	0.014	2.456	-5.651	-2.530	2.756	-2.035	-3.843	0.005
246	A	247	PRO	0	0.002	0.017	2.948	-2.002	-1.450	0.367	0.744	-1.664	0.007
247	A	249	ALA	0	0.007	0.013	5.789	0.709	0.709	0.000	0.000	0.000	0.000
248	A	250	GLN	0	-0.032	-0.011	9.012	-0.398	-0.398	0.000	0.000	0.000	0.000
249	A	251	TYR	0	0.031	0.014	10.873	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	252	GLU	-1	-0.910	-0.957	12.939	0.076	0.076	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.031	-0.007	13.010	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	254	LYS	1	0.867	0.902	16.775	0.009	0.009	0.000	0.000	0.000	0.000
253	A	255	HIS	0	0.029	0.009	20.302	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	256	GLY	0	-0.002	0.006	22.623	0.011	0.011	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.064	-0.042	19.224	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	258	PHE	0	-0.056	-0.022	15.549	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	259	THR	0	-0.059	-0.029	17.133	0.039	0.039	0.000	0.000	0.000	0.000
258	A	260	CYS	0	-0.030	-0.016	14.104	0.043	0.043	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.012	0.023	11.575	-0.060	-0.060	0.000	0.000	0.000	0.000
260	A	262	SER	0	0.028	0.016	7.573	0.286	0.286	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.835	-0.899	8.497	-0.083	-0.083	0.000	0.000	0.000	0.000
262	A	264	TYR	0	-0.019	-0.015	2.989	-3.122	-0.432	1.189	-0.686	-3.192	0.000
263	A	265	THR	0	0.004	0.000	6.413	0.261	0.261	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.005	0.006	7.886	-0.194	-0.194	0.000	0.000	0.000	0.000
265	A	267	ASN	0	0.016	0.005	7.768	0.795	0.795	0.000	0.000	0.000	0.000
266	A	268	TYR	0	0.067	0.028	2.718	-7.599	-3.015	1.303	-1.676	-4.211	0.003
267	A	269	GLN	0	-0.010	-0.005	2.873	-1.595	-0.360	0.158	-0.458	-0.935	0.003
268	A	270	CYS	0	-0.042	-0.021	3.814	0.124	0.306	0.004	-0.011	-0.174	0.000
269	A	271	GLY	0	0.041	0.027	5.684	0.639	0.639	0.000	0.000	0.000	0.000
270	A	272	HIS	0	-0.073	-0.035	6.354	-0.532	-0.532	0.000	0.000	0.000	0.000
271	A	273	TYR	0	-0.006	-0.025	1.846	-13.388	-17.356	14.746	-5.309	-5.469	0.039
272	A	274	LYS	1	0.855	0.930	7.645	-0.177	-0.177	0.000	0.000	0.000	0.000
273	A	275	HIS	0	0.040	0.016	10.452	-0.028	-0.028	0.000	0.000	0.000	0.000
274	A	276	ILE	0	0.024	0.021	12.872	0.070	0.070	0.000	0.000	0.000	0.000
275	A	277	THR	0	-0.023	-0.043	15.437	-0.059	-0.059	0.000	0.000	0.000	0.000
276	A	278	SER	0	0.035	0.022	18.326	0.055	0.055	0.000	0.000	0.000	0.000
277	A	279	LYS	1	0.854	0.925	20.884	0.221	0.221	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.784	-0.874	24.447	-0.122	-0.122	0.000	0.000	0.000	0.000
279	A	281	THR	0	-0.054	-0.034	24.833	0.017	0.017	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.027	0.014	18.767	-0.025	-0.025	0.000	0.000	0.000	0.000
281	A	283	TYR	0	-0.058	-0.062	20.664	0.029	0.029	0.000	0.000	0.000	0.000
282	A	284	CYS	0	-0.008	0.006	15.837	-0.044	-0.044	0.000	0.000	0.000	0.000
283	A	285	ILE	0	0.027	0.024	16.315	0.026	0.026	0.000	0.000	0.000	0.000
284	A	286	ASP	-1	-0.776	-0.868	13.670	-0.125	-0.125	0.000	0.000	0.000	0.000
285	A	287	GLY	0	0.085	0.050	14.246	0.018	0.018	0.000	0.000	0.000	0.000
286	A	288	ALA	0	-0.013	-0.001	15.416	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	289	LEU	0	-0.041	-0.010	17.043	0.019	0.019	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.009	0.008	18.744	-0.018	-0.018	0.000	0.000	0.000	0.000
289	A	291	THR	0	-0.008	-0.002	19.621	0.023	0.023	0.000	0.000	0.000	0.000
290	A	292	LYS	1	0.969	0.986	21.291	0.040	0.040	0.000	0.000	0.000	0.000
291	A	293	SER	0	-0.047	-0.042	21.366	0.013	0.013	0.000	0.000	0.000	0.000
292	A	293	SER	0	-0.010	-0.014	23.523	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.826	-0.899	20.959	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	296	TYR	0	-0.028	-0.014	14.042	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	297	LYS	1	0.913	0.959	16.133	-0.349	-0.349	0.000	0.000	0.000	0.000
296	A	298	GLY	0	0.033	0.016	13.489	0.019	0.019	0.000	0.000	0.000	0.000
297	A	299	PRO	0	-0.017	0.004	8.887	-0.050	-0.050	0.000	0.000	0.000	0.000
298	A	300	ILE	0	0.023	0.018	8.574	-0.135	-0.135	0.000	0.000	0.000	0.000
299	A	301	THR	0	-0.014	-0.003	2.926	-2.873	-1.347	0.177	-0.557	-1.146	-0.006
300	A	302	ASP	-1	-0.726	-0.843	4.945	-4.552	-4.345	-0.001	-0.007	-0.200	0.000
301	A	303	VAL	0	-0.008	-0.007	7.635	0.342	0.342	0.000	0.000	0.000	0.000
302	A	304	PHE	0	0.025	0.003	10.627	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	305	TYR	0	-0.011	-0.041	12.767	0.120	0.120	0.000	0.000	0.000	0.000
304	A	306	LYS	1	0.877	0.937	16.964	0.291	0.291	0.000	0.000	0.000	0.000
305	A	307	GLU	-1	-0.801	-0.866	19.813	-0.202	-0.202	0.000	0.000	0.000	0.000
306	A	308	ASN	0	-0.046	-0.031	21.761	0.006	0.006	0.000	0.000	0.000	0.000
307	A	309	SER	0	-0.008	-0.026	24.873	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	310	TYR	0	0.048	0.021	21.955	0.005	0.005	0.000	0.000	0.000	0.000
309	A	311	THR	0	-0.004	-0.014	24.727	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	311	THR	0	-0.017	0.004	24.357	0.003	0.003	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.016	-0.019	25.988	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	314	ILE	-1	-0.969	-0.967	23.896	-0.019	-0.019	0.000	0.000	0.000	0.000
313	A	602	HOH	0	-0.009	-0.020	10.690	0.061	0.061	0.000	0.000	0.000	0.000
314	A	605	HOH	0	-0.005	-0.015	26.622	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	606	HOH	0	-0.053	-0.049	38.870	0.003	0.003	0.000	0.000	0.000	0.000
316	A	607	HOH	0	-0.046	-0.047	17.197	0.012	0.012	0.000	0.000	0.000	0.000
317	A	608	HOH	0	-0.010	-0.020	8.752	0.069	0.069	0.000	0.000	0.000	0.000
318	A	609	HOH	0	-0.007	-0.011	23.325	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	611	HOH	0	-0.038	-0.033	31.208	0.000	0.000	0.000	0.000	0.000	0.000
320	A	613	HOH	0	-0.042	-0.025	23.919	0.006	0.006	0.000	0.000	0.000	0.000
321	A	614	HOH	0	-0.046	-0.036	7.967	-0.028	-0.028	0.000	0.000	0.000	0.000
322	A	615	HOH	0	-0.025	-0.020	27.815	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	616	HOH	0	-0.031	-0.029	28.515	0.003	0.003	0.000	0.000	0.000	0.000
324	A	617	HOH	0	-0.018	-0.007	21.248	0.013	0.013	0.000	0.000	0.000	0.000
325	A	618	HOH	0	-0.062	-0.046	37.008	0.003	0.003	0.000	0.000	0.000	0.000
326	A	619	HOH	0	-0.049	-0.028	24.988	0.001	0.001	0.000	0.000	0.000	0.000
327	A	620	HOH	0	-0.009	0.002	27.182	0.000	0.000	0.000	0.000	0.000	0.000
328	A	621	HOH	0	-0.021	-0.036	10.430	0.061	0.061	0.000	0.000	0.000	0.000
329	A	623	HOH	0	-0.010	-0.006	16.133	-0.014	-0.014	0.000	0.000	0.000	0.000
330	A	624	HOH	0	-0.004	-0.006	24.205	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	625	HOH	0	-0.018	-0.033	32.771	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	627	HOH	0	-0.035	-0.029	29.094	0.001	0.001	0.000	0.000	0.000	0.000
333	A	628	HOH	0	-0.039	-0.027	21.419	0.009	0.009	0.000	0.000	0.000	0.000
334	A	629	HOH	0	0.015	0.008	38.050	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	632	HOH	0	-0.048	-0.049	22.680	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	633	HOH	0	-0.013	-0.011	33.777	0.002	0.002	0.000	0.000	0.000	0.000
337	A	636	HOH	0	0.026	0.008	20.509	0.008	0.008	0.000	0.000	0.000	0.000
338	A	640	HOH	0	-0.015	-0.016	6.132	-0.016	-0.016	0.000	0.000	0.000	0.000
339	A	641	HOH	0	-0.019	-0.014	25.992	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	643	HOH	0	-0.029	-0.021	32.683	0.001	0.001	0.000	0.000	0.000	0.000
341	A	644	HOH	0	-0.025	-0.023	30.856	0.004	0.004	0.000	0.000	0.000	0.000
342	A	645	HOH	0	-0.015	-0.014	12.619	0.016	0.016	0.000	0.000	0.000	0.000
343	A	646	HOH	0	-0.023	-0.031	24.207	0.007	0.007	0.000	0.000	0.000	0.000
344	A	647	HOH	0	-0.005	-0.008	17.180	0.013	0.013	0.000	0.000	0.000	0.000
345	A	651	HOH	0	-0.019	-0.019	17.101	0.014	0.014	0.000	0.000	0.000	0.000
346	A	652	HOH	0	-0.006	-0.017	14.645	0.010	0.010	0.000	0.000	0.000	0.000
347	A	653	HOH	0	-0.025	-0.021	41.745	0.003	0.003	0.000	0.000	0.000	0.000
348	A	654	HOH	0	-0.021	-0.015	25.311	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	655	HOH	0	0.025	0.015	25.675	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	656	HOH	0	-0.024	-0.034	31.100	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	657	HOH	0	-0.028	-0.031	14.417	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	659	HOH	0	-0.005	-0.014	20.102	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	661	HOH	0	0.012	-0.020	34.014	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	662	HOH	0	-0.003	-0.017	7.602	0.087	0.087	0.000	0.000	0.000	0.000
355	A	664	HOH	0	-0.040	-0.032	34.664	0.004	0.004	0.000	0.000	0.000	0.000
356	A	666	HOH	0	-0.019	-0.025	25.581	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	667	HOH	0	0.001	-0.019	21.429	-0.009	-0.009	0.000	0.000	0.000	0.000
358	A	668	HOH	0	-0.023	-0.017	22.172	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	669	HOH	0	-0.013	-0.008	3.327	-0.075	0.191	0.008	-0.121	-0.153	-0.001
360	A	671	HOH	0	-0.010	-0.022	3.606	0.792	0.990	0.002	-0.032	-0.168	0.000
361	A	672	HOH	0	0.016	0.018	21.541	0.011	0.011	0.000	0.000	0.000	0.000
362	A	673	HOH	0	-0.011	-0.014	12.484	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	674	HOH	0	0.001	-0.031	11.934	0.044	0.044	0.000	0.000	0.000	0.000
364	A	676	HOH	0	-0.048	-0.037	30.778	0.006	0.006	0.000	0.000	0.000	0.000
365	A	677	HOH	0	-0.030	-0.022	17.855	0.012	0.012	0.000	0.000	0.000	0.000
366	A	678	HOH	0	0.001	-0.010	16.123	-0.012	-0.012	0.000	0.000	0.000	0.000
367	A	681	HOH	0	0.003	-0.003	41.793	0.002	0.002	0.000	0.000	0.000	0.000
368	A	682	HOH	0	0.008	-0.003	43.453	0.001	0.001	0.000	0.000	0.000	0.000
369	A	683	HOH	0	-0.002	-0.003	30.525	0.002	0.002	0.000	0.000	0.000	0.000
370	A	685	HOH	0	0.031	0.022	14.807	0.023	0.023	0.000	0.000	0.000	0.000
371	A	686	HOH	0	0.026	0.015	23.957	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	687	HOH	0	0.029	0.017	26.021	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	688	HOH	0	0.005	-0.004	9.422	-0.068	-0.068	0.000	0.000	0.000	0.000
374	A	690	HOH	0	-0.005	-0.008	35.432	0.000	0.000	0.000	0.000	0.000	0.000
375	A	692	HOH	0	-0.033	-0.036	15.685	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	694	HOH	0	0.013	0.006	39.760	0.003	0.003	0.000	0.000	0.000	0.000
377	A	695	HOH	0	0.001	-0.004	24.277	0.002	0.002	0.000	0.000	0.000	0.000
378	A	696	HOH	0	0.011	0.002	7.641	-0.022	-0.022	0.000	0.000	0.000	0.000
379	A	697	HOH	0	-0.010	-0.007	25.791	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	698	HOH	0	0.041	0.020	25.904	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	699	HOH	0	-0.014	-0.016	9.176	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	701	HOH	0	0.053	0.030	19.630	-0.017	-0.017	0.000	0.000	0.000	0.000
383	A	702	HOH	0	0.045	0.031	23.834	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	704	HOH	0	-0.005	-0.020	11.989	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	705	HOH	0	-0.040	-0.029	14.180	0.038	0.038	0.000	0.000	0.000	0.000
386	A	706	HOH	0	0.047	0.020	6.585	-0.068	-0.068	0.000	0.000	0.000	0.000
387	A	707	HOH	0	0.034	0.019	39.082	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	713	HOH	0	-0.019	-0.021	25.806	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	714	HOH	0	-0.016	-0.026	32.221	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	715	HOH	0	-0.011	-0.012	19.227	-0.015	-0.015	0.000	0.000	0.000	0.000
391	A	718	HOH	0	0.015	0.009	10.330	0.002	0.002	0.000	0.000	0.000	0.000
392	A	723	HOH	0	0.005	0.000	18.189	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	724	HOH	0	0.005	-0.002	8.188	-0.022	-0.022	0.000	0.000	0.000	0.000
394	A	725	HOH	0	-0.002	-0.007	22.979	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	726	HOH	0	-0.007	-0.017	22.200	-0.005	-0.005	0.000	0.000	0.000	0.000
396	A	727	HOH	0	0.004	-0.005	32.049	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #397(A:501:L30)