FMO DATABASE

FMODB ID: 539KZ

Calculation Name: 5SA7-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 4-amino-n-(2-hydroxyethyl)-n-methylbenzene-1-sulfonamide

ligand 3-letter code: WL7

PDB ID: 5SA7

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-27

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	490
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-6035728.423808
FMO2-HF: Nuclear repulsion	5888398.429345
FMO2-HF: Total energy	-147329.994462
FMO2-MP2: Total energy	-147757.368683

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(B:-1:ALA )

Summations of interaction energy for fragment #1(B:-1:ALA )

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.
-1.87	-0.347	-0.01	-0.679	-0.833	0.002

Interaction energy analysis for fragmet #1(B:-1:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.030

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	B	1	SER	0	0.055	0.032	3.802	-1.098	0.232	-0.019	-0.591	-0.720	0.002
4	B	2	LEU	0	0.039	0.031	6.640	0.164	0.164	0.000	0.000	0.000	0.000
5	B	3	GLU	-1	-0.737	-0.853	9.073	-0.576	-0.576	0.000	0.000	0.000	0.000
6	B	4	ASN	0	0.026	0.043	6.157	0.028	0.028	0.000	0.000	0.000	0.000
7	B	5	VAL	0	-0.041	-0.016	8.138	0.209	0.209	0.000	0.000	0.000	0.000
8	B	6	ALA	0	0.027	0.005	10.234	0.099	0.099	0.000	0.000	0.000	0.000
9	B	7	PHE	0	0.025	0.023	10.208	0.072	0.072	0.000	0.000	0.000	0.000
10	B	8	ASN	0	-0.046	-0.029	8.519	0.235	0.235	0.000	0.000	0.000	0.000
11	B	9	VAL	0	-0.017	0.002	12.355	0.074	0.074	0.000	0.000	0.000	0.000
12	B	10	VAL	0	0.003	0.005	15.427	0.040	0.040	0.000	0.000	0.000	0.000
13	B	11	ASN	0	-0.039	-0.021	14.323	0.065	0.065	0.000	0.000	0.000	0.000
14	B	12	LYS	1	0.836	0.913	13.903	0.305	0.305	0.000	0.000	0.000	0.000
15	B	13	GLY	0	0.032	0.044	16.509	0.038	0.038	0.000	0.000	0.000	0.000
16	B	14	HIS	1	0.805	0.899	14.935	0.127	0.127	0.000	0.000	0.000	0.000
17	B	15	PHE	0	0.007	-0.008	5.970	0.045	0.045	0.000	0.000	0.000	0.000
18	B	16	ASP	-1	-0.825	-0.891	11.040	-0.103	-0.103	0.000	0.000	0.000	0.000
19	B	17	GLY	0	0.022	0.017	7.158	0.036	0.036	0.000	0.000	0.000	0.000
20	B	18	GLN	0	-0.049	-0.013	7.544	-0.216	-0.216	0.000	0.000	0.000	0.000
21	B	19	GLN	0	0.024	0.012	4.957	-0.064	-0.064	0.000	0.000	0.000	0.000
22	B	20	GLY	0	0.024	0.016	6.933	0.327	0.327	0.000	0.000	0.000	0.000
23	B	21	GLU	-1	-0.857	-0.913	6.133	-2.163	-2.163	0.000	0.000	0.000	0.000
24	B	22	VAL	0	0.005	0.012	10.288	0.104	0.104	0.000	0.000	0.000	0.000
25	B	23	PRO	0	-0.009	-0.009	13.299	-0.027	-0.027	0.000	0.000	0.000	0.000
26	B	24	VAL	0	-0.012	0.001	13.762	0.028	0.028	0.000	0.000	0.000	0.000
27	B	25	SER	0	-0.031	-0.018	16.276	0.005	0.005	0.000	0.000	0.000	0.000
28	B	26	ILE	0	0.021	0.006	15.990	0.006	0.006	0.000	0.000	0.000	0.000
29	B	27	ILE	0	-0.026	-0.012	20.112	0.009	0.009	0.000	0.000	0.000	0.000
30	B	28	ASN	0	0.016	0.013	23.912	0.003	0.003	0.000	0.000	0.000	0.000
31	B	29	ASN	0	0.084	0.033	22.972	0.005	0.005	0.000	0.000	0.000	0.000
32	B	30	THR	0	0.018	0.029	22.706	0.011	0.011	0.000	0.000	0.000	0.000
33	B	31	VAL	0	-0.026	-0.005	16.503	-0.009	-0.009	0.000	0.000	0.000	0.000
34	B	32	TYR	0	0.021	0.011	19.789	0.008	0.008	0.000	0.000	0.000	0.000
35	B	33	THR	0	-0.015	-0.023	17.090	-0.037	-0.037	0.000	0.000	0.000	0.000
36	B	34	LYS	1	0.812	0.914	19.010	0.193	0.193	0.000	0.000	0.000	0.000
37	B	35	VAL	0	0.022	0.004	20.234	-0.025	-0.025	0.000	0.000	0.000	0.000
38	B	36	ASP	-1	-0.892	-0.945	22.880	-0.156	-0.156	0.000	0.000	0.000	0.000
39	B	37	GLY	0	-0.039	-0.028	24.074	0.013	0.013	0.000	0.000	0.000	0.000
40	B	38	VAL	0	-0.009	-0.006	25.576	0.010	0.010	0.000	0.000	0.000	0.000
41	B	39	ASP	-1	-0.789	-0.830	22.968	-0.170	-0.170	0.000	0.000	0.000	0.000
42	B	40	VAL	0	0.021	0.029	22.880	0.018	0.018	0.000	0.000	0.000	0.000
43	B	41	GLU	-1	-0.907	-0.970	22.203	-0.091	-0.091	0.000	0.000	0.000	0.000
44	B	42	LEU	0	-0.060	-0.024	17.167	-0.005	-0.005	0.000	0.000	0.000	0.000
45	B	43	PHE	0	0.000	-0.014	19.336	0.012	0.012	0.000	0.000	0.000	0.000
46	B	44	GLU	-1	-0.765	-0.860	21.302	-0.024	-0.024	0.000	0.000	0.000	0.000
47	B	45	ASN	0	-0.062	-0.022	21.369	0.019	0.019	0.000	0.000	0.000	0.000
48	B	46	LYS	1	0.829	0.905	23.139	0.005	0.005	0.000	0.000	0.000	0.000
49	B	47	THR	0	-0.023	-0.011	21.721	0.015	0.015	0.000	0.000	0.000	0.000
50	B	48	THR	0	0.017	-0.001	24.560	-0.007	-0.007	0.000	0.000	0.000	0.000
51	B	49	LEU	0	-0.027	0.002	18.702	0.010	0.010	0.000	0.000	0.000	0.000
52	B	50	PRO	0	0.030	0.013	17.544	-0.020	-0.020	0.000	0.000	0.000	0.000
53	B	51	VAL	0	0.049	0.025	18.449	0.011	0.011	0.000	0.000	0.000	0.000
54	B	52	ASN	0	0.025	0.001	12.501	0.003	0.003	0.000	0.000	0.000	0.000
55	B	53	VAL	0	-0.002	0.014	13.960	0.000	0.000	0.000	0.000	0.000	0.000
56	B	54	ALA	0	0.002	0.001	15.024	0.027	0.027	0.000	0.000	0.000	0.000
57	B	55	PHE	0	0.031	0.023	13.730	0.005	0.005	0.000	0.000	0.000	0.000
58	B	56	GLU	-1	-0.711	-0.801	9.219	0.546	0.546	0.000	0.000	0.000	0.000
59	B	57	LEU	0	-0.017	-0.016	13.104	0.034	0.034	0.000	0.000	0.000	0.000
60	B	58	TRP	0	0.088	0.054	15.189	-0.009	-0.009	0.000	0.000	0.000	0.000
61	B	59	ALA	0	0.003	0.010	12.967	-0.008	-0.008	0.000	0.000	0.000	0.000
62	B	60	LYS	1	0.754	0.848	7.303	-0.911	-0.911	0.000	0.000	0.000	0.000
63	B	61	ARG	1	0.807	0.922	13.554	0.068	0.068	0.000	0.000	0.000	0.000
64	B	62	ASN	0	0.012	0.020	16.944	-0.037	-0.037	0.000	0.000	0.000	0.000
65	B	63	ILE	0	0.012	0.030	18.045	-0.015	-0.015	0.000	0.000	0.000	0.000
66	B	64	LYS	1	0.888	0.955	20.105	-0.131	-0.131	0.000	0.000	0.000	0.000
67	B	65	PRO	0	0.007	0.008	22.810	0.005	0.005	0.000	0.000	0.000	0.000
68	B	66	VAL	0	-0.004	0.012	22.622	0.011	0.011	0.000	0.000	0.000	0.000
69	B	67	PRO	0	0.029	0.015	25.978	-0.008	-0.008	0.000	0.000	0.000	0.000
70	B	68	GLU	-1	-0.711	-0.781	27.746	0.045	0.045	0.000	0.000	0.000	0.000
71	B	69	VAL	0	0.028	0.006	26.723	0.005	0.005	0.000	0.000	0.000	0.000
72	B	70	LYS	1	0.826	0.927	29.303	-0.037	-0.037	0.000	0.000	0.000	0.000
73	B	71	ILE	0	-0.021	0.001	31.723	0.002	0.002	0.000	0.000	0.000	0.000
74	B	72	LEU	0	-0.026	-0.015	25.831	0.004	0.004	0.000	0.000	0.000	0.000
75	B	73	ASN	0	0.017	0.006	29.794	0.015	0.015	0.000	0.000	0.000	0.000
76	B	74	ASN	0	-0.027	0.008	31.651	0.002	0.002	0.000	0.000	0.000	0.000
77	B	75	LEU	0	-0.040	-0.003	31.814	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	76	GLY	0	0.000	0.004	32.110	0.005	0.005	0.000	0.000	0.000	0.000
79	B	77	VAL	0	-0.054	-0.027	25.717	0.008	0.008	0.000	0.000	0.000	0.000
80	B	78	ASP	-1	-0.798	-0.879	26.140	0.145	0.145	0.000	0.000	0.000	0.000
81	B	79	ILE	0	-0.046	-0.014	19.319	0.010	0.010	0.000	0.000	0.000	0.000
82	B	80	ALA	0	0.037	0.028	19.771	-0.016	-0.016	0.000	0.000	0.000	0.000
83	B	81	ALA	0	0.005	0.012	18.591	0.046	0.046	0.000	0.000	0.000	0.000
84	B	82	ASN	0	-0.061	-0.026	13.266	-0.093	-0.093	0.000	0.000	0.000	0.000
85	B	83	THR	0	-0.020	-0.013	14.857	-0.022	-0.022	0.000	0.000	0.000	0.000
86	B	84	VAL	0	0.051	0.040	15.059	0.029	0.029	0.000	0.000	0.000	0.000
87	B	85	ILE	0	-0.012	0.002	17.759	-0.030	-0.030	0.000	0.000	0.000	0.000
88	B	86	TRP	0	0.005	-0.012	19.215	0.012	0.012	0.000	0.000	0.000	0.000
89	B	87	ASP	-1	-0.756	-0.840	22.095	0.060	0.060	0.000	0.000	0.000	0.000
90	B	88	TYR	0	0.022	-0.011	22.410	-0.008	-0.008	0.000	0.000	0.000	0.000
91	B	89	LYS	1	0.833	0.946	27.117	-0.046	-0.046	0.000	0.000	0.000	0.000
92	B	90	ARG	1	0.867	0.925	25.712	-0.086	-0.086	0.000	0.000	0.000	0.000
93	B	91	ASP	-1	-0.805	-0.820	25.507	0.013	0.013	0.000	0.000	0.000	0.000
94	B	92	ALA	0	0.056	0.018	23.112	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	93	PRO	0	-0.003	0.013	19.492	0.000	0.000	0.000	0.000	0.000	0.000
96	B	94	ALA	0	-0.009	0.005	21.827	-0.008	-0.008	0.000	0.000	0.000	0.000
97	B	95	HIS	0	-0.051	-0.007	21.602	0.014	0.014	0.000	0.000	0.000	0.000
98	B	96	ILE	0	0.034	0.007	21.303	0.013	0.013	0.000	0.000	0.000	0.000
99	B	97	SER	0	0.038	0.031	19.073	0.019	0.019	0.000	0.000	0.000	0.000
100	B	98	THR	0	-0.009	-0.013	14.295	-0.042	-0.042	0.000	0.000	0.000	0.000
101	B	99	ILE	0	-0.005	-0.004	15.763	0.018	0.018	0.000	0.000	0.000	0.000
102	B	100	GLY	0	0.002	-0.007	11.682	-0.031	-0.031	0.000	0.000	0.000	0.000
103	B	101	VAL	0	-0.075	-0.029	10.997	0.065	0.065	0.000	0.000	0.000	0.000
104	B	102	CYS	0	-0.019	-0.001	9.686	0.160	0.160	0.000	0.000	0.000	0.000
105	B	103	SER	0	-0.020	-0.021	7.624	0.083	0.083	0.000	0.000	0.000	0.000
106	B	104	MET	0	0.000	-0.001	10.268	-0.093	-0.093	0.000	0.000	0.000	0.000
107	B	105	THR	0	0.050	0.009	13.300	-0.058	-0.058	0.000	0.000	0.000	0.000
108	B	106	ASP	-1	-0.785	-0.812	11.633	0.932	0.932	0.000	0.000	0.000	0.000
109	B	107	ILE	0	0.034	0.019	14.777	-0.013	-0.013	0.000	0.000	0.000	0.000
110	B	108	ALA	0	-0.031	-0.008	16.231	-0.024	-0.024	0.000	0.000	0.000	0.000
111	B	109	LYS	1	0.810	0.877	9.249	-1.165	-1.165	0.000	0.000	0.000	0.000
112	B	110	LYS	1	0.947	0.958	13.629	-0.486	-0.486	0.000	0.000	0.000	0.000
113	B	111	PRO	0	0.051	0.022	16.587	-0.019	-0.019	0.000	0.000	0.000	0.000
114	B	112	THR	0	-0.007	-0.008	19.945	-0.021	-0.021	0.000	0.000	0.000	0.000
115	B	113	GLU	-1	-0.848	-0.904	16.340	0.527	0.527	0.000	0.000	0.000	0.000
116	B	114	THR	0	0.031	-0.002	21.115	-0.007	-0.007	0.000	0.000	0.000	0.000
117	B	115	ILE	0	0.001	0.000	20.047	-0.024	-0.024	0.000	0.000	0.000	0.000
118	B	116	CYS	0	0.012	0.007	20.677	-0.003	-0.003	0.000	0.000	0.000	0.000
119	B	117	ALA	0	-0.013	0.012	23.519	-0.017	-0.017	0.000	0.000	0.000	0.000
120	B	118	PRO	0	-0.028	-0.036	26.751	-0.012	-0.012	0.000	0.000	0.000	0.000
121	B	119	LEU	0	-0.006	0.022	23.495	-0.008	-0.008	0.000	0.000	0.000	0.000
122	B	120	THR	0	-0.029	-0.021	26.971	0.002	0.002	0.000	0.000	0.000	0.000
123	B	121	VAL	0	-0.026	-0.012	21.941	0.006	0.006	0.000	0.000	0.000	0.000
124	B	122	PHE	0	0.015	0.002	22.259	-0.016	-0.016	0.000	0.000	0.000	0.000
125	B	123	PHE	0	0.013	-0.013	22.082	0.026	0.026	0.000	0.000	0.000	0.000
126	B	124	ASP	-1	-0.694	-0.842	21.569	0.102	0.102	0.000	0.000	0.000	0.000
127	B	125	GLY	0	-0.013	-0.021	22.807	0.009	0.009	0.000	0.000	0.000	0.000
128	B	126	ARG	1	0.688	0.810	23.422	-0.094	-0.094	0.000	0.000	0.000	0.000
129	B	127	VAL	0	-0.058	-0.018	17.759	-0.006	-0.006	0.000	0.000	0.000	0.000
130	B	128	ASP	-1	-0.861	-0.931	19.448	0.122	0.122	0.000	0.000	0.000	0.000
131	B	129	GLY	0	-0.010	-0.015	19.823	0.028	0.028	0.000	0.000	0.000	0.000
132	B	130	GLN	0	-0.002	-0.005	18.136	-0.014	-0.014	0.000	0.000	0.000	0.000
133	B	131	VAL	0	0.024	0.012	22.566	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	132	ASP	-1	-0.891	-0.956	24.960	0.130	0.130	0.000	0.000	0.000	0.000
135	B	133	LEU	0	-0.016	-0.002	19.577	0.002	0.002	0.000	0.000	0.000	0.000
136	B	134	PHE	0	0.012	0.025	24.149	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	135	ARG	1	0.852	0.923	26.908	-0.112	-0.112	0.000	0.000	0.000	0.000
138	B	136	ASN	0	-0.070	-0.053	25.918	-0.012	-0.012	0.000	0.000	0.000	0.000
139	B	137	ALA	0	-0.008	0.026	25.453	0.001	0.001	0.000	0.000	0.000	0.000
140	B	138	ARG	1	0.816	0.890	27.336	-0.138	-0.138	0.000	0.000	0.000	0.000
141	B	139	ASN	0	0.002	0.013	28.727	-0.022	-0.022	0.000	0.000	0.000	0.000
142	B	140	GLY	0	0.046	0.017	27.648	0.018	0.018	0.000	0.000	0.000	0.000
143	B	141	VAL	0	-0.012	-0.003	27.526	-0.014	-0.014	0.000	0.000	0.000	0.000
144	B	142	LEU	0	-0.050	-0.016	26.396	0.013	0.013	0.000	0.000	0.000	0.000
145	B	143	ILE	0	0.010	0.018	25.464	-0.011	-0.011	0.000	0.000	0.000	0.000
146	B	144	THR	0	-0.016	-0.030	27.496	0.008	0.008	0.000	0.000	0.000	0.000
147	B	145	GLU	-1	-0.752	-0.851	28.087	0.053	0.053	0.000	0.000	0.000	0.000
148	B	146	GLY	0	0.064	0.031	31.122	-0.007	-0.007	0.000	0.000	0.000	0.000
149	B	147	SER	0	-0.014	0.005	33.395	0.005	0.005	0.000	0.000	0.000	0.000
150	B	148	VAL	0	0.022	0.019	31.165	0.003	0.003	0.000	0.000	0.000	0.000
151	B	149	LYS	1	0.977	0.978	33.834	-0.066	-0.066	0.000	0.000	0.000	0.000
152	B	150	GLY	0	-0.022	-0.016	35.719	0.005	0.005	0.000	0.000	0.000	0.000
153	B	151	LEU	0	-0.001	0.010	32.646	0.000	0.000	0.000	0.000	0.000	0.000
154	B	152	GLN	0	0.062	0.037	36.920	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	153	PRO	0	-0.022	0.002	36.346	0.004	0.004	0.000	0.000	0.000	0.000
156	B	154	SER	0	0.017	0.027	36.619	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	155	VAL	0	-0.009	-0.005	36.420	0.004	0.004	0.000	0.000	0.000	0.000
158	B	156	GLY	0	0.077	0.047	35.144	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	157	PRO	0	0.014	0.030	34.405	-0.005	-0.005	0.000	0.000	0.000	0.000
160	B	158	LYS	1	0.986	0.990	35.507	-0.023	-0.023	0.000	0.000	0.000	0.000
161	B	159	GLN	0	0.003	0.021	34.597	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	160	ALA	0	-0.003	0.007	29.236	0.006	0.006	0.000	0.000	0.000	0.000
163	B	161	SER	0	-0.019	-0.016	26.874	-0.009	-0.009	0.000	0.000	0.000	0.000
164	B	162	LEU	0	-0.004	-0.012	24.755	0.008	0.008	0.000	0.000	0.000	0.000
165	B	163	ASN	0	-0.015	-0.001	22.379	-0.006	-0.006	0.000	0.000	0.000	0.000
166	B	164	GLY	0	0.063	0.041	24.881	-0.008	-0.008	0.000	0.000	0.000	0.000
167	B	165	VAL	0	-0.009	0.014	27.624	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	166	THR	0	-0.016	-0.011	30.339	0.004	0.004	0.000	0.000	0.000	0.000
169	B	167	LEU	0	0.002	0.011	30.431	-0.005	-0.005	0.000	0.000	0.000	0.000
170	B	168	ILE	0	-0.008	-0.012	33.525	0.005	0.005	0.000	0.000	0.000	0.000
171	B	169	GLY	0	-0.028	-0.022	32.990	-0.004	-0.004	0.000	0.000	0.000	0.000
172	B	170	GLU	-1	-0.936	-0.956	33.835	0.004	0.004	0.000	0.000	0.000	0.000
173	B	171	ALA	0	-0.006	-0.013	31.785	0.000	0.000	0.000	0.000	0.000	0.000
174	B	172	VAL	0	-0.033	-0.014	27.560	0.001	0.001	0.000	0.000	0.000	0.000
175	B	173	LYS	1	0.859	0.931	29.824	-0.047	-0.047	0.000	0.000	0.000	0.000
176	B	174	THR	0	0.026	0.001	29.701	0.003	0.003	0.000	0.000	0.000	0.000
177	B	175	GLN	0	-0.035	0.004	31.672	0.001	0.001	0.000	0.000	0.000	0.000
178	B	176	PHE	0	-0.074	-0.035	28.009	0.001	0.001	0.000	0.000	0.000	0.000
179	B	177	ASN	0	-0.015	0.013	32.394	-0.006	-0.006	0.000	0.000	0.000	0.000
180	B	178	TYR	0	0.038	0.010	30.887	0.010	0.010	0.000	0.000	0.000	0.000
181	B	179	TYR	0	0.004	-0.006	31.429	-0.007	-0.007	0.000	0.000	0.000	0.000
182	B	180	LYS	1	0.932	0.964	31.660	-0.100	-0.100	0.000	0.000	0.000	0.000
183	B	181	LYS	1	0.788	0.932	30.196	-0.140	-0.140	0.000	0.000	0.000	0.000
184	B	182	VAL	0	0.062	0.026	32.376	0.007	0.007	0.000	0.000	0.000	0.000
185	B	183	ASP	-1	-0.803	-0.897	33.680	0.111	0.111	0.000	0.000	0.000	0.000
186	B	184	GLY	0	-0.038	-0.021	33.161	-0.004	-0.004	0.000	0.000	0.000	0.000
187	B	185	VAL	0	-0.027	-0.011	34.146	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	186	VAL	0	-0.017	-0.011	34.531	0.003	0.003	0.000	0.000	0.000	0.000
189	B	187	GLN	0	-0.029	-0.019	36.266	-0.008	-0.008	0.000	0.000	0.000	0.000
190	B	188	GLN	0	-0.004	0.006	38.250	0.000	0.000	0.000	0.000	0.000	0.000
191	B	189	LEU	0	-0.041	-0.021	35.032	0.000	0.000	0.000	0.000	0.000	0.000
192	B	190	PRO	0	0.022	0.017	39.684	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	191	GLU	-1	-0.841	-0.889	41.949	0.039	0.039	0.000	0.000	0.000	0.000
194	B	192	THR	0	-0.041	-0.027	39.782	0.001	0.001	0.000	0.000	0.000	0.000
195	B	193	TYR	0	-0.025	-0.016	43.292	0.000	0.000	0.000	0.000	0.000	0.000
196	B	194	PHE	0	-0.026	-0.017	37.537	0.004	0.004	0.000	0.000	0.000	0.000
197	B	195	THR	0	-0.019	-0.018	39.117	-0.003	-0.003	0.000	0.000	0.000	0.000
198	B	196	GLN	0	-0.043	-0.026	39.562	0.000	0.000	0.000	0.000	0.000	0.000
199	B	197	SER	0	-0.049	-0.036	35.661	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	198	ARG	1	0.709	0.842	37.657	-0.020	-0.020	0.000	0.000	0.000	0.000
201	B	199	ASN	0	-0.031	-0.027	36.636	0.003	0.003	0.000	0.000	0.000	0.000
202	B	200	LEU	0	0.015	0.003	40.544	0.000	0.000	0.000	0.000	0.000	0.000
203	B	201	GLN	0	0.017	0.007	41.441	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	202	GLU	-1	-0.786	-0.864	39.097	0.004	0.004	0.000	0.000	0.000	0.000
205	B	203	PHE	0	0.025	0.043	42.491	0.001	0.001	0.000	0.000	0.000	0.000
206	B	204	LYS	1	0.841	0.906	40.719	-0.006	-0.006	0.000	0.000	0.000	0.000
207	B	205	PRO	0	0.006	0.015	45.441	0.002	0.002	0.000	0.000	0.000	0.000
208	B	206	ARG	1	0.802	0.860	39.259	-0.021	-0.021	0.000	0.000	0.000	0.000
209	B	207	SER	0	-0.027	-0.049	46.908	0.001	0.001	0.000	0.000	0.000	0.000
210	B	208	GLN	0	0.011	-0.005	50.400	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	209	MET	0	0.012	0.032	53.535	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	210	GLU	-1	-0.707	-0.834	47.899	0.017	0.017	0.000	0.000	0.000	0.000
213	B	211	ILE	0	-0.020	-0.013	51.346	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	212	ASP	-1	-0.758	-0.847	53.530	0.008	0.008	0.000	0.000	0.000	0.000
215	B	213	PHE	0	-0.022	-0.004	53.245	0.000	0.000	0.000	0.000	0.000	0.000
216	B	214	LEU	0	-0.009	-0.010	49.805	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	215	GLU	-1	-0.955	-0.961	54.510	0.002	0.002	0.000	0.000	0.000	0.000
218	B	216	LEU	0	-0.054	-0.013	57.453	0.000	0.000	0.000	0.000	0.000	0.000
219	B	217	ALA	0	0.000	-0.005	59.632	0.000	0.000	0.000	0.000	0.000	0.000
220	B	218	MET	0	0.001	-0.012	60.793	0.001	0.001	0.000	0.000	0.000	0.000
221	B	219	ASP	-1	-0.905	-0.968	61.770	0.009	0.009	0.000	0.000	0.000	0.000
222	B	220	GLU	-1	-0.852	-0.911	63.566	0.006	0.006	0.000	0.000	0.000	0.000
223	B	221	PHE	0	-0.028	-0.017	56.447	0.001	0.001	0.000	0.000	0.000	0.000
224	B	222	ILE	0	-0.005	-0.013	60.955	0.001	0.001	0.000	0.000	0.000	0.000
225	B	223	GLU	-1	-0.943	-0.939	62.696	0.009	0.009	0.000	0.000	0.000	0.000
226	B	224	ARG	1	0.877	0.931	60.758	-0.007	-0.007	0.000	0.000	0.000	0.000
227	B	225	TYR	0	-0.072	-0.064	58.253	0.001	0.001	0.000	0.000	0.000	0.000
228	B	226	LYS	1	0.752	0.856	61.611	-0.010	-0.010	0.000	0.000	0.000	0.000
229	B	227	LEU	0	-0.007	0.005	58.208	0.001	0.001	0.000	0.000	0.000	0.000
230	B	228	GLU	-1	-0.734	-0.861	62.434	0.012	0.012	0.000	0.000	0.000	0.000
231	B	229	GLY	0	-0.008	-0.002	65.369	0.000	0.000	0.000	0.000	0.000	0.000
232	B	230	TYR	0	0.008	-0.016	59.746	0.001	0.001	0.000	0.000	0.000	0.000
233	B	231	ALA	0	0.023	0.024	59.565	0.001	0.001	0.000	0.000	0.000	0.000
234	B	232	PHE	0	0.042	-0.001	55.108	0.000	0.000	0.000	0.000	0.000	0.000
235	B	233	GLU	-1	-0.746	-0.852	57.983	0.013	0.013	0.000	0.000	0.000	0.000
236	B	234	HIS	0	-0.018	0.004	58.628	0.000	0.000	0.000	0.000	0.000	0.000
237	B	235	ILE	0	-0.021	-0.012	53.962	0.000	0.000	0.000	0.000	0.000	0.000
238	B	236	VAL	0	-0.048	-0.012	52.550	0.001	0.001	0.000	0.000	0.000	0.000
239	B	237	TYR	0	0.052	0.023	53.870	0.000	0.000	0.000	0.000	0.000	0.000
240	B	238	GLY	0	0.037	0.047	55.859	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	239	ASP	-1	-0.786	-0.864	56.598	0.010	0.010	0.000	0.000	0.000	0.000
242	B	240	PHE	0	0.010	0.002	54.372	0.000	0.000	0.000	0.000	0.000	0.000
243	B	241	SER	0	-0.060	-0.047	59.645	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	242	HIS	0	-0.019	0.003	61.876	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	243	SER	0	0.005	0.010	60.459	0.000	0.000	0.000	0.000	0.000	0.000
246	B	244	GLN	0	0.043	0.032	56.372	0.001	0.001	0.000	0.000	0.000	0.000
247	B	245	LEU	0	0.013	0.023	53.012	0.000	0.000	0.000	0.000	0.000	0.000
248	B	246	GLY	0	0.029	0.023	55.958	0.001	0.001	0.000	0.000	0.000	0.000
249	B	247	GLY	0	-0.011	-0.012	54.909	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	248	LEU	0	0.015	0.011	51.151	0.000	0.000	0.000	0.000	0.000	0.000
251	B	249	HIS	0	0.012	0.001	49.522	0.000	0.000	0.000	0.000	0.000	0.000
252	B	250	LEU	0	0.008	0.005	48.128	0.002	0.002	0.000	0.000	0.000	0.000
253	B	251	LEU	0	0.003	0.007	42.495	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	252	ILE	0	0.023	0.014	46.639	-0.002	-0.002	0.000	0.000	0.000	0.000
255	B	253	GLY	0	0.009	0.008	49.040	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	254	LEU	0	-0.010	0.009	46.496	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	255	ALA	0	0.027	-0.004	47.183	-0.002	-0.002	0.000	0.000	0.000	0.000
258	B	256	LYS	1	0.773	0.878	48.921	-0.008	-0.008	0.000	0.000	0.000	0.000
259	B	257	ARG	1	0.871	0.925	52.332	-0.007	-0.007	0.000	0.000	0.000	0.000
260	B	258	PHE	0	-0.009	-0.017	46.360	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	259	LYS	1	0.776	0.901	50.784	-0.005	-0.005	0.000	0.000	0.000	0.000
262	B	260	GLU	-1	-0.855	-0.902	52.420	0.002	0.002	0.000	0.000	0.000	0.000
263	B	261	SER	0	-0.024	-0.014	54.626	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	262	PRO	0	-0.003	0.008	50.535	0.001	0.001	0.000	0.000	0.000	0.000
265	B	263	PHE	0	-0.038	-0.048	47.528	0.001	0.001	0.000	0.000	0.000	0.000
266	B	264	GLU	-1	-0.890	-0.912	45.873	0.003	0.003	0.000	0.000	0.000	0.000
267	B	265	LEU	0	-0.055	-0.033	43.996	0.002	0.002	0.000	0.000	0.000	0.000
268	B	266	GLU	-1	-0.833	-0.911	41.924	0.017	0.017	0.000	0.000	0.000	0.000
269	B	267	ASP	-1	-0.733	-0.817	37.904	0.030	0.030	0.000	0.000	0.000	0.000
270	B	268	PHE	0	0.037	0.013	39.144	0.001	0.001	0.000	0.000	0.000	0.000
271	B	269	ILE	0	-0.067	-0.031	36.587	0.002	0.002	0.000	0.000	0.000	0.000
272	B	270	PRO	0	0.002	0.010	34.240	0.002	0.002	0.000	0.000	0.000	0.000
273	B	271	MET	0	-0.022	-0.012	32.549	0.004	0.004	0.000	0.000	0.000	0.000
274	B	272	ASP	-1	-0.705	-0.816	31.630	0.047	0.047	0.000	0.000	0.000	0.000
275	B	273	SER	0	-0.036	-0.033	33.543	0.006	0.006	0.000	0.000	0.000	0.000
276	B	274	THR	0	0.006	-0.006	36.522	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	275	VAL	0	0.023	0.018	39.167	-0.004	-0.004	0.000	0.000	0.000	0.000
278	B	276	LYS	1	0.766	0.920	36.579	-0.032	-0.032	0.000	0.000	0.000	0.000
279	B	277	ASN	0	0.018	0.005	41.419	-0.003	-0.003	0.000	0.000	0.000	0.000
280	B	278	TYR	0	0.031	0.025	40.572	0.001	0.001	0.000	0.000	0.000	0.000
281	B	279	PHE	0	0.066	0.054	44.873	0.000	0.000	0.000	0.000	0.000	0.000
282	B	280	ILE	0	-0.036	0.000	47.207	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	281	THR	0	0.026	-0.010	49.348	0.000	0.000	0.000	0.000	0.000	0.000
284	B	282	ASP	-1	-0.804	-0.863	51.588	0.005	0.005	0.000	0.000	0.000	0.000
285	B	283	ALA	0	-0.004	-0.006	52.892	0.000	0.000	0.000	0.000	0.000	0.000
286	B	284	GLN	0	-0.061	-0.016	54.792	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	285	THR	0	-0.033	-0.054	57.971	0.000	0.000	0.000	0.000	0.000	0.000
288	B	286	GLY	0	0.016	0.023	57.127	0.000	0.000	0.000	0.000	0.000	0.000
289	B	287	SER	0	-0.029	-0.001	57.358	0.001	0.001	0.000	0.000	0.000	0.000
290	B	288	SER	0	-0.020	-0.032	53.263	0.000	0.000	0.000	0.000	0.000	0.000
291	B	289	LYS	1	0.777	0.878	51.663	-0.017	-0.017	0.000	0.000	0.000	0.000
292	B	290	CYS	0	-0.044	-0.015	50.040	0.000	0.000	0.000	0.000	0.000	0.000
293	B	291	VAL	0	-0.002	0.001	46.473	0.001	0.001	0.000	0.000	0.000	0.000
294	B	292	CYS	0	0.000	0.001	47.923	0.000	0.000	0.000	0.000	0.000	0.000
295	B	293	SER	0	-0.015	-0.004	45.962	0.000	0.000	0.000	0.000	0.000	0.000
296	B	294	VAL	0	-0.028	-0.011	44.527	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	295	ILE	0	-0.006	0.000	43.167	0.003	0.003	0.000	0.000	0.000	0.000
298	B	296	ASP	-1	-0.743	-0.850	41.818	0.020	0.020	0.000	0.000	0.000	0.000
299	B	297	LEU	0	-0.003	0.002	43.141	0.002	0.002	0.000	0.000	0.000	0.000
300	B	298	LEU	0	-0.003	-0.002	45.672	-0.002	-0.002	0.000	0.000	0.000	0.000
301	B	299	LEU	0	-0.018	-0.013	47.139	0.001	0.001	0.000	0.000	0.000	0.000
302	B	300	ASP	-1	-0.756	-0.865	50.680	0.018	0.018	0.000	0.000	0.000	0.000
303	B	301	ASP	-1	-0.689	-0.788	46.325	0.029	0.029	0.000	0.000	0.000	0.000
304	B	302	PHE	0	-0.019	-0.005	49.877	0.001	0.001	0.000	0.000	0.000	0.000
305	B	303	VAL	0	-0.002	-0.005	51.251	0.000	0.000	0.000	0.000	0.000	0.000
306	B	304	GLU	-1	-0.851	-0.900	51.512	0.027	0.027	0.000	0.000	0.000	0.000
307	B	305	ILE	0	-0.014	0.015	48.432	0.000	0.000	0.000	0.000	0.000	0.000
308	B	306	ILE	0	-0.039	-0.016	53.095	0.000	0.000	0.000	0.000	0.000	0.000
309	B	307	LYS	1	0.869	0.938	55.978	-0.017	-0.017	0.000	0.000	0.000	0.000
310	B	308	SER	0	-0.011	0.019	55.414	0.000	0.000	0.000	0.000	0.000	0.000
311	B	309	GLN	0	-0.040	0.004	54.159	0.002	0.002	0.000	0.000	0.000	0.000
312	B	310	ASP	-1	-0.790	-0.841	58.588	0.021	0.021	0.000	0.000	0.000	0.000
313	B	311	LEU	0	0.033	0.002	60.609	0.001	0.001	0.000	0.000	0.000	0.000
314	B	312	SER	0	-0.046	-0.047	63.467	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	313	VAL	0	-0.030	-0.014	62.499	0.000	0.000	0.000	0.000	0.000	0.000
316	B	314	VAL	0	0.009	0.011	63.300	0.000	0.000	0.000	0.000	0.000	0.000
317	B	315	SER	0	0.010	0.007	59.437	0.000	0.000	0.000	0.000	0.000	0.000
318	B	316	LYS	1	0.826	0.919	57.281	-0.025	-0.025	0.000	0.000	0.000	0.000
319	B	317	VAL	0	0.008	0.003	51.394	0.000	0.000	0.000	0.000	0.000	0.000
320	B	318	VAL	0	-0.016	0.006	52.078	0.000	0.000	0.000	0.000	0.000	0.000
321	B	319	LYS	1	0.831	0.898	48.112	-0.044	-0.044	0.000	0.000	0.000	0.000
322	B	320	VAL	0	0.017	0.009	46.918	-0.001	-0.001	0.000	0.000	0.000	0.000
323	B	321	THR	0	-0.010	-0.008	42.323	0.002	0.002	0.000	0.000	0.000	0.000
324	B	322	ILE	0	0.029	0.016	41.551	-0.002	-0.002	0.000	0.000	0.000	0.000
325	B	323	ASP	-1	-0.743	-0.819	37.019	0.049	0.049	0.000	0.000	0.000	0.000
326	B	324	TYR	0	-0.003	-0.025	35.187	0.006	0.006	0.000	0.000	0.000	0.000
327	B	325	THR	0	0.027	0.039	38.276	0.004	0.004	0.000	0.000	0.000	0.000
328	B	326	GLU	-1	-0.769	-0.835	40.094	0.043	0.043	0.000	0.000	0.000	0.000
329	B	327	ILE	0	-0.005	0.013	41.364	0.001	0.001	0.000	0.000	0.000	0.000
330	B	328	SER	0	-0.030	-0.022	45.055	-0.002	-0.002	0.000	0.000	0.000	0.000
331	B	329	PHE	0	0.001	-0.007	47.255	0.000	0.000	0.000	0.000	0.000	0.000
332	B	330	MET	0	-0.047	-0.016	50.875	0.001	0.001	0.000	0.000	0.000	0.000
333	B	331	LEU	0	-0.010	0.000	54.119	-0.001	-0.001	0.000	0.000	0.000	0.000
334	B	332	TRP	0	0.014	-0.010	56.775	0.000	0.000	0.000	0.000	0.000	0.000
335	B	333	CYS	0	-0.020	0.005	60.355	-0.001	-0.001	0.000	0.000	0.000	0.000
336	B	334	LYS	1	0.864	0.916	63.538	-0.014	-0.014	0.000	0.000	0.000	0.000
337	B	335	ASP	-1	-0.848	-0.908	67.228	0.014	0.014	0.000	0.000	0.000	0.000
338	B	336	GLY	0	0.001	0.009	67.301	-0.001	-0.001	0.000	0.000	0.000	0.000
339	B	337	HIS	1	0.791	0.914	65.495	-0.015	-0.015	0.000	0.000	0.000	0.000
340	B	338	VAL	0	0.038	0.005	59.042	0.000	0.000	0.000	0.000	0.000	0.000
341	B	339	GLU	-1	-0.903	-0.950	61.785	0.015	0.015	0.000	0.000	0.000	0.000
342	B	340	THR	0	-0.007	-0.038	56.690	0.000	0.000	0.000	0.000	0.000	0.000
343	B	341	PHE	0	0.054	0.010	52.461	0.001	0.001	0.000	0.000	0.000	0.000
344	B	342	TYR	0	0.012	0.021	51.243	-0.001	-0.001	0.000	0.000	0.000	0.000
345	B	343	PRO	0	0.035	0.015	46.669	0.001	0.001	0.000	0.000	0.000	0.000
346	B	344	LYS	1	0.880	0.932	48.457	-0.037	-0.037	0.000	0.000	0.000	0.000
347	B	345	LEU	0	-0.051	-0.016	47.343	0.002	0.002	0.000	0.000	0.000	0.000
348	B	346	GLN	-1	-0.893	-0.926	45.057	0.040	0.040	0.000	0.000	0.000	0.000
349	B	402	HOH	0	-0.005	-0.005	45.577	0.001	0.001	0.000	0.000	0.000	0.000
350	B	403	HOH	0	-0.070	-0.048	50.145	-0.001	-0.001	0.000	0.000	0.000	0.000
351	B	404	HOH	0	-0.001	-0.038	5.566	0.050	0.050	0.000	0.000	0.000	0.000
352	B	405	HOH	0	-0.049	-0.045	50.822	0.000	0.000	0.000	0.000	0.000	0.000
353	B	406	HOH	0	0.023	-0.017	57.065	0.000	0.000	0.000	0.000	0.000	0.000
354	B	407	HOH	0	0.023	0.012	31.045	-0.002	-0.002	0.000	0.000	0.000	0.000
355	B	408	HOH	0	-0.047	-0.042	62.312	0.000	0.000	0.000	0.000	0.000	0.000
356	B	409	HOH	0	0.020	0.001	35.420	-0.001	-0.001	0.000	0.000	0.000	0.000
357	B	410	HOH	0	0.003	-0.004	13.348	-0.010	-0.010	0.000	0.000	0.000	0.000
358	B	412	HOH	0	-0.016	-0.034	43.854	-0.001	-0.001	0.000	0.000	0.000	0.000
359	B	414	HOH	0	-0.001	-0.018	39.639	0.001	0.001	0.000	0.000	0.000	0.000
360	B	415	HOH	0	-0.060	-0.059	15.083	-0.013	-0.013	0.000	0.000	0.000	0.000
361	B	416	HOH	0	0.008	-0.017	17.055	0.016	0.016	0.000	0.000	0.000	0.000
362	B	417	HOH	0	-0.073	-0.047	22.151	0.001	0.001	0.000	0.000	0.000	0.000
363	B	419	HOH	0	-0.008	-0.014	24.275	-0.001	-0.001	0.000	0.000	0.000	0.000
364	B	421	HOH	0	-0.042	-0.050	59.687	0.000	0.000	0.000	0.000	0.000	0.000
365	B	422	HOH	0	-0.041	-0.033	3.722	0.708	0.901	0.009	-0.088	-0.113	0.000
366	B	423	HOH	0	-0.049	-0.030	57.671	0.000	0.000	0.000	0.000	0.000	0.000
367	B	425	HOH	0	0.019	0.005	40.783	-0.001	-0.001	0.000	0.000	0.000	0.000
368	B	427	HOH	0	-0.031	-0.022	55.388	0.000	0.000	0.000	0.000	0.000	0.000
369	B	428	HOH	0	-0.065	-0.067	34.419	-0.002	-0.002	0.000	0.000	0.000	0.000
370	B	429	HOH	0	-0.040	-0.049	27.728	-0.002	-0.002	0.000	0.000	0.000	0.000
371	B	430	HOH	0	-0.019	-0.023	35.532	0.000	0.000	0.000	0.000	0.000	0.000
372	B	432	HOH	0	-0.032	-0.039	7.704	0.088	0.088	0.000	0.000	0.000	0.000
373	B	433	HOH	0	-0.043	-0.043	20.321	-0.010	-0.010	0.000	0.000	0.000	0.000
374	B	434	HOH	0	-0.044	-0.035	27.386	0.002	0.002	0.000	0.000	0.000	0.000
375	B	435	HOH	0	-0.011	-0.010	24.652	-0.005	-0.005	0.000	0.000	0.000	0.000
376	B	437	HOH	0	-0.037	-0.039	25.132	0.002	0.002	0.000	0.000	0.000	0.000
377	B	438	HOH	0	0.019	-0.003	33.970	0.002	0.002	0.000	0.000	0.000	0.000
378	B	439	HOH	0	-0.034	-0.029	37.252	0.000	0.000	0.000	0.000	0.000	0.000
379	B	440	HOH	0	-0.060	-0.038	60.710	0.000	0.000	0.000	0.000	0.000	0.000
380	B	442	HOH	0	-0.017	-0.020	54.175	0.000	0.000	0.000	0.000	0.000	0.000
381	B	443	HOH	0	-0.023	-0.032	45.868	-0.001	-0.001	0.000	0.000	0.000	0.000
382	B	444	HOH	0	-0.016	-0.011	43.898	0.001	0.001	0.000	0.000	0.000	0.000
383	B	445	HOH	0	-0.054	-0.035	62.073	0.000	0.000	0.000	0.000	0.000	0.000
384	B	447	HOH	0	-0.004	-0.015	28.058	0.002	0.002	0.000	0.000	0.000	0.000
385	B	448	HOH	0	-0.017	-0.018	18.544	-0.017	-0.017	0.000	0.000	0.000	0.000
386	B	450	HOH	0	0.019	0.003	50.041	-0.001	-0.001	0.000	0.000	0.000	0.000
387	B	451	HOH	0	-0.003	-0.014	22.591	-0.005	-0.005	0.000	0.000	0.000	0.000
388	B	452	HOH	0	-0.010	-0.017	45.346	0.000	0.000	0.000	0.000	0.000	0.000
389	B	453	HOH	0	0.009	-0.005	23.332	0.000	0.000	0.000	0.000	0.000	0.000
390	B	454	HOH	0	-0.009	-0.012	40.934	0.001	0.001	0.000	0.000	0.000	0.000
391	B	455	HOH	0	-0.001	-0.015	29.795	-0.001	-0.001	0.000	0.000	0.000	0.000
392	B	456	HOH	0	-0.027	-0.031	5.485	-0.083	-0.083	0.000	0.000	0.000	0.000
393	B	457	HOH	0	-0.036	-0.034	38.150	-0.001	-0.001	0.000	0.000	0.000	0.000
394	B	459	HOH	0	-0.037	-0.037	44.035	0.001	0.001	0.000	0.000	0.000	0.000
395	B	461	HOH	0	-0.009	-0.007	48.079	0.000	0.000	0.000	0.000	0.000	0.000
396	B	462	HOH	0	0.025	-0.006	32.453	0.003	0.003	0.000	0.000	0.000	0.000
397	B	463	HOH	0	-0.032	-0.026	45.010	-0.001	-0.001	0.000	0.000	0.000	0.000
398	B	464	HOH	0	-0.003	-0.013	19.948	-0.004	-0.004	0.000	0.000	0.000	0.000
399	B	465	HOH	0	0.003	-0.019	21.222	-0.002	-0.002	0.000	0.000	0.000	0.000
400	B	467	HOH	0	0.016	0.003	24.340	-0.007	-0.007	0.000	0.000	0.000	0.000
401	B	468	HOH	0	-0.006	-0.006	57.303	0.000	0.000	0.000	0.000	0.000	0.000
402	B	471	HOH	0	-0.018	-0.022	7.650	0.209	0.209	0.000	0.000	0.000	0.000
403	B	472	HOH	0	-0.023	-0.026	34.555	0.001	0.001	0.000	0.000	0.000	0.000
404	B	475	HOH	0	-0.029	-0.023	36.118	0.003	0.003	0.000	0.000	0.000	0.000
405	B	477	HOH	0	-0.055	-0.039	27.716	0.003	0.003	0.000	0.000	0.000	0.000
406	B	478	HOH	0	-0.031	-0.029	54.108	0.000	0.000	0.000	0.000	0.000	0.000
407	B	480	HOH	0	-0.026	-0.021	40.742	0.001	0.001	0.000	0.000	0.000	0.000
408	B	485	HOH	0	0.019	0.004	26.597	0.001	0.001	0.000	0.000	0.000	0.000
409	B	486	HOH	0	-0.038	-0.029	35.503	0.000	0.000	0.000	0.000	0.000	0.000
410	B	490	HOH	0	-0.015	-0.009	26.612	-0.001	-0.001	0.000	0.000	0.000	0.000
411	B	492	HOH	0	-0.023	-0.032	32.326	0.003	0.003	0.000	0.000	0.000	0.000
412	B	494	HOH	0	-0.018	-0.020	20.352	-0.011	-0.011	0.000	0.000	0.000	0.000
413	B	498	HOH	0	-0.011	-0.015	24.693	0.001	0.001	0.000	0.000	0.000	0.000
414	B	500	HOH	0	-0.017	-0.019	19.226	-0.006	-0.006	0.000	0.000	0.000	0.000
415	B	503	HOH	0	0.000	-0.001	40.383	0.000	0.000	0.000	0.000	0.000	0.000
416	B	504	HOH	0	-0.035	-0.046	39.866	0.001	0.001	0.000	0.000	0.000	0.000
417	B	505	HOH	0	-0.031	-0.032	10.821	-0.027	-0.027	0.000	0.000	0.000	0.000
418	B	506	HOH	0	0.012	0.014	17.657	0.006	0.006	0.000	0.000	0.000	0.000
419	B	507	HOH	0	-0.063	-0.051	54.093	0.000	0.000	0.000	0.000	0.000	0.000
420	B	509	HOH	0	-0.026	-0.029	35.331	-0.002	-0.002	0.000	0.000	0.000	0.000
421	B	511	HOH	0	-0.015	-0.024	39.108	0.000	0.000	0.000	0.000	0.000	0.000
422	B	515	HOH	0	-0.040	-0.039	9.081	0.149	0.149	0.000	0.000	0.000	0.000
423	B	516	HOH	0	0.026	0.011	15.413	-0.022	-0.022	0.000	0.000	0.000	0.000
424	B	520	HOH	0	-0.022	-0.017	21.480	0.007	0.007	0.000	0.000	0.000	0.000
425	B	522	HOH	0	-0.028	-0.026	37.201	0.001	0.001	0.000	0.000	0.000	0.000
426	B	523	HOH	0	-0.004	-0.004	32.909	0.001	0.001	0.000	0.000	0.000	0.000
427	B	525	HOH	0	-0.018	-0.035	34.888	0.002	0.002	0.000	0.000	0.000	0.000
428	B	526	HOH	0	-0.012	-0.009	45.913	0.001	0.001	0.000	0.000	0.000	0.000
429	B	529	HOH	0	0.017	0.006	21.923	-0.005	-0.005	0.000	0.000	0.000	0.000
430	B	530	HOH	0	-0.022	-0.021	23.020	-0.002	-0.002	0.000	0.000	0.000	0.000
431	B	532	HOH	0	0.009	-0.001	53.289	0.000	0.000	0.000	0.000	0.000	0.000
432	B	535	HOH	0	-0.029	-0.025	22.907	0.002	0.002	0.000	0.000	0.000	0.000
433	B	537	HOH	0	-0.052	-0.046	15.954	0.003	0.003	0.000	0.000	0.000	0.000
434	B	540	HOH	0	-0.035	-0.033	37.621	0.000	0.000	0.000	0.000	0.000	0.000
435	B	541	HOH	0	-0.006	-0.002	24.918	-0.004	-0.004	0.000	0.000	0.000	0.000
436	B	544	HOH	0	-0.015	-0.019	42.182	0.001	0.001	0.000	0.000	0.000	0.000
437	B	545	HOH	0	0.019	0.015	13.924	0.065	0.065	0.000	0.000	0.000	0.000
438	B	546	HOH	0	0.023	0.008	22.030	0.000	0.000	0.000	0.000	0.000	0.000
439	B	548	HOH	0	-0.002	-0.009	10.200	-0.069	-0.069	0.000	0.000	0.000	0.000
440	B	555	HOH	0	-0.014	-0.017	31.688	0.000	0.000	0.000	0.000	0.000	0.000
441	B	557	HOH	0	-0.054	-0.045	12.531	0.035	0.035	0.000	0.000	0.000	0.000
442	B	558	HOH	0	-0.028	-0.034	39.251	0.001	0.001	0.000	0.000	0.000	0.000
443	B	560	HOH	0	-0.018	-0.029	26.562	-0.002	-0.002	0.000	0.000	0.000	0.000
444	B	562	HOH	0	-0.018	-0.014	18.211	-0.012	-0.012	0.000	0.000	0.000	0.000
445	B	563	HOH	0	-0.007	-0.005	36.139	0.000	0.000	0.000	0.000	0.000	0.000
446	B	565	HOH	0	-0.062	-0.052	39.539	-0.001	-0.001	0.000	0.000	0.000	0.000
447	B	566	HOH	0	0.010	-0.004	16.784	-0.010	-0.010	0.000	0.000	0.000	0.000
448	B	568	HOH	0	-0.026	-0.029	13.693	-0.003	-0.003	0.000	0.000	0.000	0.000
449	B	572	HOH	0	0.009	0.000	38.886	0.001	0.001	0.000	0.000	0.000	0.000
450	B	573	HOH	0	-0.032	-0.022	39.421	-0.001	-0.001	0.000	0.000	0.000	0.000
451	B	574	HOH	0	-0.022	-0.019	26.916	0.003	0.003	0.000	0.000	0.000	0.000
452	B	578	HOH	0	0.010	-0.010	29.089	-0.001	-0.001	0.000	0.000	0.000	0.000
453	B	580	HOH	0	-0.041	-0.039	29.382	-0.002	-0.002	0.000	0.000	0.000	0.000
454	B	581	HOH	0	0.000	-0.013	61.003	0.000	0.000	0.000	0.000	0.000	0.000
455	B	583	HOH	0	0.009	0.002	21.446	0.004	0.004	0.000	0.000	0.000	0.000
456	B	585	HOH	0	0.011	-0.001	39.788	-0.001	-0.001	0.000	0.000	0.000	0.000
457	B	586	HOH	0	0.014	0.005	27.133	-0.004	-0.004	0.000	0.000	0.000	0.000
458	B	591	HOH	0	-0.016	-0.023	62.516	0.000	0.000	0.000	0.000	0.000	0.000
459	B	593	HOH	0	-0.019	-0.019	66.328	0.000	0.000	0.000	0.000	0.000	0.000
460	B	594	HOH	0	0.032	0.009	38.399	0.000	0.000	0.000	0.000	0.000	0.000
461	B	595	HOH	0	-0.041	-0.042	30.878	0.000	0.000	0.000	0.000	0.000	0.000
462	B	597	HOH	0	-0.066	-0.046	65.810	0.000	0.000	0.000	0.000	0.000	0.000
463	B	598	HOH	0	-0.005	-0.010	29.110	0.000	0.000	0.000	0.000	0.000	0.000
464	B	601	HOH	0	0.037	0.025	42.398	0.001	0.001	0.000	0.000	0.000	0.000
465	B	604	HOH	0	0.005	-0.004	27.079	0.001	0.001	0.000	0.000	0.000	0.000
466	B	605	HOH	0	-0.008	-0.018	43.625	0.000	0.000	0.000	0.000	0.000	0.000
467	B	606	HOH	0	-0.033	-0.027	24.150	0.002	0.002	0.000	0.000	0.000	0.000
468	B	608	HOH	0	-0.007	-0.004	54.717	0.000	0.000	0.000	0.000	0.000	0.000
469	B	612	HOH	0	-0.010	-0.009	47.057	-0.001	-0.001	0.000	0.000	0.000	0.000
470	B	613	HOH	0	0.010	0.002	58.740	0.000	0.000	0.000	0.000	0.000	0.000
471	B	617	HOH	0	-0.005	-0.009	44.668	0.000	0.000	0.000	0.000	0.000	0.000
472	B	620	HOH	0	0.009	0.006	61.047	0.000	0.000	0.000	0.000	0.000	0.000
473	B	621	HOH	0	-0.030	-0.023	16.786	-0.014	-0.014	0.000	0.000	0.000	0.000
474	B	622	HOH	0	-0.039	-0.037	61.022	0.000	0.000	0.000	0.000	0.000	0.000
475	B	626	HOH	0	-0.043	-0.038	5.360	0.039	0.039	0.000	0.000	0.000	0.000
476	B	628	HOH	0	0.025	0.003	35.990	-0.002	-0.002	0.000	0.000	0.000	0.000
477	B	630	HOH	0	-0.007	-0.009	38.894	0.000	0.000	0.000	0.000	0.000	0.000
478	B	633	HOH	0	0.012	0.011	27.139	-0.001	-0.001	0.000	0.000	0.000	0.000
479	B	635	HOH	0	0.031	0.025	51.877	-0.001	-0.001	0.000	0.000	0.000	0.000
480	B	641	HOH	0	-0.016	-0.015	36.000	-0.001	-0.001	0.000	0.000	0.000	0.000
481	B	645	HOH	0	-0.001	-0.009	11.675	0.006	0.006	0.000	0.000	0.000	0.000
482	B	647	HOH	0	-0.020	-0.019	47.225	0.001	0.001	0.000	0.000	0.000	0.000
483	B	648	HOH	0	-0.034	-0.026	10.670	0.018	0.018	0.000	0.000	0.000	0.000
484	B	652	HOH	0	-0.043	-0.030	39.241	-0.001	-0.001	0.000	0.000	0.000	0.000
485	B	657	HOH	0	0.003	-0.005	56.215	0.000	0.000	0.000	0.000	0.000	0.000
486	B	661	HOH	0	-0.019	-0.014	10.646	0.019	0.019	0.000	0.000	0.000	0.000
487	B	666	HOH	0	-0.013	-0.020	39.973	-0.001	-0.001	0.000	0.000	0.000	0.000
488	B	675	HOH	0	0.002	0.001	37.264	0.002	0.002	0.000	0.000	0.000	0.000
489	B	678	HOH	0	-0.006	-0.003	40.756	0.001	0.001	0.000	0.000	0.000	0.000
490	B	686	HOH	0	-0.022	-0.013	17.347	-0.013	-0.013	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:-1:ALA )