FMO DATABASE

FMODB ID: R87J8

Calculation Name: 1SGK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SGK

Chain ID: A

ChEMBL ID:

UniProt ID: P00588

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	521
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9210267.718043
FMO2-HF: Nuclear repulsion	9010562.338922
FMO2-HF: Total energy	-199705.379122
FMO2-MP2: Total energy	-200292.153371

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:1:GLY)

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.
-16.152	-7.484	5.351	-7.072	-6.949	-0.047

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.032

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ASP	-1	-0.901	-0.943	3.193	-2.457	0.029	0.026	-1.321	-1.192	0.007
4	A	4	ASP	-1	-0.925	-0.949	2.453	-9.218	-6.206	3.730	-3.506	-3.235	-0.034
5	A	5	VAL	0	-0.056	-0.030	4.610	1.365	1.548	-0.001	-0.030	-0.152	0.000
6	A	6	VAL	0	0.010	0.017	6.738	0.930	0.930	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.810	-0.880	8.488	-0.885	-0.885	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.045	0.009	9.475	0.166	0.166	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.106	-0.063	12.121	0.141	0.141	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.844	0.909	14.693	0.696	0.696	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.019	0.006	13.519	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.035	-0.010	15.920	0.053	0.053	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.021	0.012	18.903	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.022	-0.007	21.160	0.010	0.010	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.921	-0.971	24.655	-0.121	-0.121	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.067	-0.044	27.790	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.011	0.002	23.809	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.026	-0.001	27.345	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.040	0.008	26.929	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.006	0.001	29.082	0.020	0.020	0.000	0.000	0.000	0.000
21	A	21	HIS	1	0.887	0.934	29.576	0.186	0.186	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.052	0.044	31.831	0.013	0.013	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.086	-0.055	33.989	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.874	0.932	35.415	0.163	0.163	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.074	0.046	38.987	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.001	0.006	42.764	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.069	-0.052	38.655	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.019	0.008	39.661	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.802	-0.895	40.866	-0.099	-0.099	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.084	-0.044	40.665	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.057	0.036	33.609	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.015	-0.009	36.939	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.801	0.902	39.107	0.095	0.095	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.014	0.012	35.756	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.040	-0.002	29.731	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.003	-0.015	31.530	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.922	0.967	27.032	0.170	0.170	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.020	0.008	30.323	0.014	0.014	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.943	0.954	32.374	0.109	0.109	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.008	0.020	34.883	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.059	0.025	33.276	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.025	-0.006	27.944	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.032	-0.017	27.486	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.041	0.028	25.398	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.031	0.024	21.957	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.019	0.002	23.794	0.029	0.029	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.853	-0.936	18.595	-0.392	-0.392	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.863	-0.950	21.229	-0.227	-0.227	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.808	-0.893	15.265	-0.482	-0.482	0.000	0.000	0.000	0.000
50	A	50	TRP	0	0.021	0.008	14.034	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.808	0.931	19.468	0.246	0.246	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.035	-0.010	21.860	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.036	-0.020	23.565	0.016	0.016	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.040	0.026	21.634	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.068	-0.034	25.139	0.024	0.024	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.041	0.020	25.355	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.800	-0.905	25.830	-0.281	-0.281	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.008	0.011	27.745	0.036	0.036	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.849	0.913	30.633	0.144	0.144	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.024	-0.012	33.819	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.775	-0.857	30.019	-0.233	-0.233	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.044	-0.016	31.739	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.010	-0.015	32.719	0.007	0.007	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.039	0.032	34.936	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.033	-0.009	28.346	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.060	-0.046	34.390	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.027	0.013	37.522	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.865	-0.931	38.812	-0.116	-0.116	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.001	-0.003	36.590	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.933	-0.957	39.409	-0.115	-0.115	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.123	-0.053	42.538	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.008	0.006	38.611	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.027	-0.010	40.413	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.037	-0.043	42.425	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.037	0.024	44.032	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.863	0.929	44.555	0.089	0.089	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.055	0.028	41.187	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.004	-0.005	40.708	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.001	-0.024	39.706	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.041	0.004	34.892	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.016	-0.005	34.439	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.879	0.932	33.260	0.128	0.128	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.037	-0.022	29.281	0.011	0.011	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.025	-0.003	30.295	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.013	-0.010	24.631	0.013	0.013	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.031	0.030	29.004	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.041	0.027	28.821	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.055	0.034	23.975	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.023	-0.006	22.077	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.796	0.893	13.540	0.512	0.512	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.011	0.014	18.616	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.007	-0.015	11.243	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.006	0.000	14.562	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.006	-0.008	10.457	-0.183	-0.183	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.818	0.891	7.713	2.166	2.166	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.026	-0.025	9.490	0.066	0.066	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.838	-0.913	11.924	-0.827	-0.827	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.006	0.014	11.414	0.042	0.042	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.070	0.020	10.946	-0.231	-0.231	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.811	-0.899	11.092	-0.558	-0.558	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.079	-0.050	6.663	-0.042	-0.042	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.031	0.012	6.413	-0.567	-0.567	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.812	0.897	7.156	0.253	0.253	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.818	0.901	5.391	1.668	1.668	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.853	-0.924	2.494	-6.804	-4.715	1.540	-1.581	-2.049	-0.013
106	A	106	LEU	0	-0.041	0.000	3.160	-1.400	-0.502	0.056	-0.634	-0.321	-0.007
107	A	107	GLY	0	-0.023	-0.001	5.556	0.875	0.875	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.066	-0.029	7.173	0.104	0.104	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.017	-0.027	10.395	0.100	0.100	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.005	-0.009	9.629	-0.075	-0.075	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.081	-0.061	13.158	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.838	-0.864	16.411	-0.108	-0.108	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.044	0.024	15.862	-0.060	-0.060	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.021	0.006	11.691	0.015	0.015	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.033	-0.002	15.032	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.972	-0.984	17.987	-0.167	-0.167	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.001	-0.015	13.708	0.054	0.054	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.011	0.021	14.662	0.038	0.038	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.025	-0.019	16.593	0.021	0.021	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.041	-0.031	17.482	0.054	0.054	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.849	-0.933	18.838	-0.055	-0.055	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.908	-0.980	14.593	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.077	0.063	11.513	0.012	0.012	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.056	-0.031	14.778	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.801	0.912	16.774	0.014	0.014	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.785	0.895	7.865	0.118	0.118	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.029	0.012	7.724	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.050	0.024	13.073	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.871	-0.914	14.810	-0.326	-0.326	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.009	-0.006	17.352	0.023	0.023	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.070	-0.016	19.911	0.015	0.015	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.020	-0.033	21.420	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.835	0.895	20.985	0.200	0.200	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.007	0.019	15.291	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.051	-0.013	18.728	0.021	0.021	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.020	0.016	13.890	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.012	-0.015	16.335	0.080	0.080	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.051	0.037	14.726	-0.124	-0.124	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.020	0.002	17.196	0.069	0.069	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.013	-0.004	20.448	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.012	-0.001	23.669	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.910	-0.950	21.687	-0.416	-0.416	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.072	-0.038	24.966	0.024	0.024	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.025	-0.013	26.302	0.024	0.024	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.016	-0.012	25.314	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.072	-0.031	25.430	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.003	-0.004	21.292	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.902	-0.956	21.123	-0.388	-0.388	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.039	-0.039	20.851	-0.046	-0.046	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.055	0.027	18.004	0.038	0.038	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.016	-0.013	20.117	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.071	0.026	20.539	0.041	0.041	0.000	0.000	0.000	0.000
153	A	153	TRP	0	0.018	-0.020	22.318	0.028	0.028	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.819	-0.887	24.984	-0.116	-0.116	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.017	-0.013	22.198	0.019	0.019	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.025	-0.006	25.523	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.788	0.881	27.414	0.136	0.136	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.058	-0.027	28.616	0.012	0.012	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.045	-0.015	27.705	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.047	-0.015	31.148	0.012	0.012	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.017	-0.008	33.791	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.851	-0.917	35.950	-0.117	-0.117	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.010	-0.010	37.763	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.827	-0.875	36.537	-0.140	-0.140	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.015	-0.015	39.626	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.035	0.041	41.164	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.029	-0.014	39.365	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.870	-0.935	44.861	-0.095	-0.095	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.067	-0.044	47.034	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.909	0.949	45.971	0.102	0.102	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.019	0.014	49.801	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.843	0.932	49.706	0.089	0.089	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.803	0.863	51.178	0.069	0.069	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.052	0.024	49.486	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	GLN	0	0.007	-0.011	42.906	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.767	-0.851	45.335	-0.095	-0.095	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.015	0.002	46.187	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.013	0.009	40.022	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	TYR	0	0.064	0.009	40.332	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.906	-0.931	43.214	-0.097	-0.097	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.047	-0.058	37.785	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.048	-0.022	36.556	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.004	0.005	39.688	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.019	-0.008	41.001	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.024	-0.001	36.866	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.134	-0.039	38.491	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.006	0.010	40.618	0.007	0.007	0.000	0.000	0.000	0.000
188	A	200	SER	0	-0.037	-0.022	43.231	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	202	ILE	0	0.000	-0.001	44.339	0.006	0.006	0.000	0.000	0.000	0.000
190	A	203	ASN	0	0.000	-0.010	44.724	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	204	LEU	0	-0.003	0.000	47.731	0.004	0.004	0.000	0.000	0.000	0.000
192	A	205	ASP	-1	-0.853	-0.920	50.164	-0.079	-0.079	0.000	0.000	0.000	0.000
193	A	206	TRP	0	0.059	-0.021	48.134	0.004	0.004	0.000	0.000	0.000	0.000
194	A	207	ASP	-1	-0.814	-0.871	52.839	-0.076	-0.076	0.000	0.000	0.000	0.000
195	A	208	VAL	0	0.012	0.007	55.552	0.003	0.003	0.000	0.000	0.000	0.000
196	A	209	ILE	0	-0.033	-0.003	52.768	0.003	0.003	0.000	0.000	0.000	0.000
197	A	210	ARG	1	0.731	0.830	50.867	0.085	0.085	0.000	0.000	0.000	0.000
198	A	211	ASP	-1	-0.811	-0.892	57.302	-0.062	-0.062	0.000	0.000	0.000	0.000
199	A	212	LYS	1	0.839	0.909	59.777	0.065	0.065	0.000	0.000	0.000	0.000
200	A	213	THR	0	0.005	-0.005	58.116	0.002	0.002	0.000	0.000	0.000	0.000
201	A	214	LYS	1	0.895	0.934	60.783	0.057	0.057	0.000	0.000	0.000	0.000
202	A	215	THR	0	-0.025	-0.013	62.929	0.002	0.002	0.000	0.000	0.000	0.000
203	A	216	LYS	1	0.815	0.898	62.423	0.058	0.058	0.000	0.000	0.000	0.000
204	A	217	ILE	0	-0.024	-0.002	60.704	0.001	0.001	0.000	0.000	0.000	0.000
205	A	218	GLU	-1	-0.909	-0.950	65.189	-0.050	-0.050	0.000	0.000	0.000	0.000
206	A	219	SER	0	-0.043	-0.028	68.329	0.002	0.002	0.000	0.000	0.000	0.000
207	A	220	LEU	0	-0.016	-0.024	65.040	0.001	0.001	0.000	0.000	0.000	0.000
208	A	221	LYS	1	0.937	0.973	66.309	0.052	0.052	0.000	0.000	0.000	0.000
209	A	222	GLU	-1	-0.867	-0.907	70.881	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	223	HIS	0	0.062	0.017	72.171	0.001	0.001	0.000	0.000	0.000	0.000
211	A	224	GLY	0	0.010	0.013	74.625	0.000	0.000	0.000	0.000	0.000	0.000
212	A	225	PRO	0	0.043	0.002	74.741	0.000	0.000	0.000	0.000	0.000	0.000
213	A	226	ILE	0	0.034	0.042	69.198	0.000	0.000	0.000	0.000	0.000	0.000
214	A	227	LYS	1	0.811	0.890	72.985	0.041	0.041	0.000	0.000	0.000	0.000
215	A	228	ASN	0	-0.079	-0.025	74.663	0.001	0.001	0.000	0.000	0.000	0.000
216	A	229	LYS	1	0.832	0.905	71.676	0.042	0.042	0.000	0.000	0.000	0.000
217	A	230	MET	0	-0.059	-0.038	70.543	0.000	0.000	0.000	0.000	0.000	0.000
218	A	231	SER	0	-0.072	-0.030	73.157	0.000	0.000	0.000	0.000	0.000	0.000
219	A	232	GLU	-1	-0.889	-0.935	75.163	-0.038	-0.038	0.000	0.000	0.000	0.000
220	A	233	SER	0	-0.026	0.001	70.312	0.000	0.000	0.000	0.000	0.000	0.000
221	A	234	PRO	0	-0.028	-0.023	71.168	0.001	0.001	0.000	0.000	0.000	0.000
222	A	235	ASN	0	-0.032	-0.010	71.127	0.000	0.000	0.000	0.000	0.000	0.000
223	A	236	LYS	1	0.936	0.971	71.234	0.039	0.039	0.000	0.000	0.000	0.000
224	A	237	THR	0	0.042	0.017	66.151	0.000	0.000	0.000	0.000	0.000	0.000
225	A	238	VAL	0	-0.046	-0.003	68.101	0.002	0.002	0.000	0.000	0.000	0.000
226	A	239	SER	0	0.001	-0.006	66.658	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	240	GLU	-1	-0.796	-0.906	59.661	-0.058	-0.058	0.000	0.000	0.000	0.000
228	A	241	GLU	-1	-0.881	-0.924	63.978	-0.047	-0.047	0.000	0.000	0.000	0.000
229	A	242	LYS	1	0.906	0.950	65.483	0.042	0.042	0.000	0.000	0.000	0.000
230	A	243	ALA	0	0.002	0.006	64.370	0.000	0.000	0.000	0.000	0.000	0.000
231	A	244	LYS	1	0.904	0.943	61.818	0.051	0.051	0.000	0.000	0.000	0.000
232	A	245	GLN	0	-0.044	-0.008	64.150	0.001	0.001	0.000	0.000	0.000	0.000
233	A	246	TYR	0	-0.027	-0.034	67.493	0.001	0.001	0.000	0.000	0.000	0.000
234	A	247	LEU	0	0.013	0.005	62.424	0.000	0.000	0.000	0.000	0.000	0.000
235	A	248	GLU	-1	-0.883	-0.950	63.551	-0.054	-0.054	0.000	0.000	0.000	0.000
236	A	249	GLU	-1	-0.846	-0.919	65.701	-0.042	-0.042	0.000	0.000	0.000	0.000
237	A	250	PHE	0	-0.027	-0.018	65.682	0.000	0.000	0.000	0.000	0.000	0.000
238	A	251	HIS	0	0.033	0.014	61.416	0.002	0.002	0.000	0.000	0.000	0.000
239	A	252	GLN	0	-0.032	-0.019	65.815	0.001	0.001	0.000	0.000	0.000	0.000
240	A	253	THR	0	-0.005	-0.005	68.148	0.001	0.001	0.000	0.000	0.000	0.000
241	A	254	ALA	0	-0.035	-0.029	66.539	0.000	0.000	0.000	0.000	0.000	0.000
242	A	255	LEU	0	-0.029	-0.010	63.566	0.000	0.000	0.000	0.000	0.000	0.000
243	A	256	GLU	-1	-0.967	-0.973	66.885	-0.043	-0.043	0.000	0.000	0.000	0.000
244	A	257	HIS	0	-0.035	0.000	68.503	0.001	0.001	0.000	0.000	0.000	0.000
245	A	258	PRO	0	0.000	-0.007	68.784	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	259	GLU	-1	-0.835	-0.905	66.601	-0.052	-0.052	0.000	0.000	0.000	0.000
247	A	260	LEU	0	-0.029	-0.020	63.205	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	261	SER	0	0.041	0.018	64.959	0.000	0.000	0.000	0.000	0.000	0.000
249	A	262	GLU	-1	-0.824	-0.912	61.881	-0.054	-0.054	0.000	0.000	0.000	0.000
250	A	263	LEU	0	0.030	0.015	58.276	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	264	LYS	1	0.895	0.970	61.355	0.049	0.049	0.000	0.000	0.000	0.000
252	A	265	THR	0	-0.080	-0.037	62.853	0.001	0.001	0.000	0.000	0.000	0.000
253	A	266	VAL	0	-0.038	-0.025	57.778	0.000	0.000	0.000	0.000	0.000	0.000
254	A	267	THR	0	-0.072	-0.046	57.672	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	268	GLY	0	0.011	0.022	59.560	0.000	0.000	0.000	0.000	0.000	0.000
256	A	269	THR	0	-0.062	-0.027	58.566	0.001	0.001	0.000	0.000	0.000	0.000
257	A	270	ASN	0	0.020	0.008	52.470	0.000	0.000	0.000	0.000	0.000	0.000
258	A	271	PRO	0	0.063	0.027	54.937	0.000	0.000	0.000	0.000	0.000	0.000
259	A	272	VAL	0	0.025	0.015	50.964	0.001	0.001	0.000	0.000	0.000	0.000
260	A	273	PHE	0	-0.019	-0.007	51.840	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	274	ALA	0	0.016	0.015	56.503	0.002	0.002	0.000	0.000	0.000	0.000
262	A	275	GLY	0	0.095	0.030	59.229	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	276	ALA	0	0.009	0.002	60.224	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	277	ASN	0	-0.047	-0.022	55.436	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	278	TYR	0	0.008	-0.013	56.623	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	279	ALA	0	-0.014	-0.014	58.550	0.000	0.000	0.000	0.000	0.000	0.000
267	A	280	ALA	0	-0.014	-0.010	56.472	0.000	0.000	0.000	0.000	0.000	0.000
268	A	281	TRP	0	0.008	-0.003	50.324	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	282	ALA	0	-0.034	-0.025	55.779	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	283	VAL	0	0.005	-0.003	58.508	0.000	0.000	0.000	0.000	0.000	0.000
271	A	284	ASN	0	0.006	0.001	52.470	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	285	VAL	0	0.010	0.009	53.761	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	286	ALA	0	-0.033	-0.025	55.468	0.000	0.000	0.000	0.000	0.000	0.000
274	A	287	GLN	0	-0.034	-0.021	56.474	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	288	VAL	0	-0.051	-0.023	51.932	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	289	ILE	0	-0.062	-0.018	53.108	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	290	ASP	-1	-0.750	-0.846	55.723	-0.065	-0.065	0.000	0.000	0.000	0.000
278	A	291	SER	0	0.006	-0.028	57.347	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	292	GLU	-1	-0.846	-0.910	52.887	-0.073	-0.073	0.000	0.000	0.000	0.000
280	A	293	THR	0	-0.033	-0.038	51.833	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	294	ALA	0	-0.023	0.000	53.976	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	295	ASP	-1	-0.917	-0.944	56.552	-0.061	-0.061	0.000	0.000	0.000	0.000
283	A	296	ASN	0	-0.076	-0.042	50.214	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	297	LEU	0	0.063	0.026	49.401	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	298	GLU	-1	-0.699	-0.820	43.550	-0.113	-0.113	0.000	0.000	0.000	0.000
286	A	299	LYS	1	0.814	0.883	47.097	0.075	0.075	0.000	0.000	0.000	0.000
287	A	300	THR	0	0.005	0.009	49.115	0.001	0.001	0.000	0.000	0.000	0.000
288	A	301	THR	0	0.000	-0.001	45.412	0.000	0.000	0.000	0.000	0.000	0.000
289	A	302	ALA	0	-0.021	-0.003	45.021	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	303	ALA	0	0.001	0.017	46.022	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	304	LEU	0	0.006	-0.018	48.660	0.000	0.000	0.000	0.000	0.000	0.000
292	A	305	SER	0	-0.094	-0.053	43.689	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	306	ILE	0	-0.046	-0.014	43.143	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	307	LEU	0	-0.031	0.011	45.502	0.002	0.002	0.000	0.000	0.000	0.000
295	A	308	PRO	0	-0.021	-0.006	47.460	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	309	GLY	0	0.022	-0.016	48.456	0.003	0.003	0.000	0.000	0.000	0.000
297	A	310	ILE	0	0.046	0.029	46.813	0.003	0.003	0.000	0.000	0.000	0.000
298	A	311	GLY	0	0.014	0.000	48.829	0.001	0.001	0.000	0.000	0.000	0.000
299	A	312	SER	0	-0.017	-0.020	49.344	0.001	0.001	0.000	0.000	0.000	0.000
300	A	313	VAL	0	0.011	0.022	52.192	0.002	0.002	0.000	0.000	0.000	0.000
301	A	314	MET	0	-0.035	0.005	46.608	0.000	0.000	0.000	0.000	0.000	0.000
302	A	315	GLY	0	0.031	0.032	51.207	0.000	0.000	0.000	0.000	0.000	0.000
303	A	316	ILE	0	-0.064	-0.033	45.436	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	317	ALA	0	0.004	-0.002	47.822	0.001	0.001	0.000	0.000	0.000	0.000
305	A	318	ASP	-1	-0.919	-0.967	46.308	-0.087	-0.087	0.000	0.000	0.000	0.000
306	A	319	GLY	0	-0.034	-0.011	43.230	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	320	ALA	0	-0.010	0.000	43.851	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	321	VAL	0	0.027	0.005	45.188	0.002	0.002	0.000	0.000	0.000	0.000
309	A	322	HIS	0	-0.050	-0.047	47.930	0.004	0.004	0.000	0.000	0.000	0.000
310	A	323	HIS	0	0.004	0.019	51.614	0.003	0.003	0.000	0.000	0.000	0.000
311	A	324	ASN	0	-0.051	-0.033	50.206	0.000	0.000	0.000	0.000	0.000	0.000
312	A	325	THR	0	0.053	0.027	51.950	0.001	0.001	0.000	0.000	0.000	0.000
313	A	326	GLU	-1	-0.805	-0.921	53.772	-0.078	-0.078	0.000	0.000	0.000	0.000
314	A	327	GLU	-1	-0.821	-0.897	56.034	-0.059	-0.059	0.000	0.000	0.000	0.000
315	A	328	ILE	0	0.026	0.000	56.669	0.001	0.001	0.000	0.000	0.000	0.000
316	A	329	VAL	0	0.018	0.026	52.467	0.000	0.000	0.000	0.000	0.000	0.000
317	A	330	ALA	0	0.008	0.007	55.554	0.000	0.000	0.000	0.000	0.000	0.000
318	A	331	GLN	0	-0.063	-0.050	58.182	0.001	0.001	0.000	0.000	0.000	0.000
319	A	332	SER	0	-0.024	-0.020	55.473	0.002	0.002	0.000	0.000	0.000	0.000
320	A	333	ILE	0	0.027	0.013	53.252	0.001	0.001	0.000	0.000	0.000	0.000
321	A	334	ALA	0	0.010	0.004	57.128	0.001	0.001	0.000	0.000	0.000	0.000
322	A	335	LEU	0	-0.012	-0.002	60.580	0.002	0.002	0.000	0.000	0.000	0.000
323	A	336	SER	0	0.021	-0.001	56.000	0.002	0.002	0.000	0.000	0.000	0.000
324	A	337	SER	0	-0.045	-0.025	59.125	0.001	0.001	0.000	0.000	0.000	0.000
325	A	338	LEU	0	-0.041	-0.036	60.389	0.001	0.001	0.000	0.000	0.000	0.000
326	A	339	MET	0	-0.032	0.005	61.222	0.001	0.001	0.000	0.000	0.000	0.000
327	A	340	VAL	0	0.047	0.041	57.743	0.001	0.001	0.000	0.000	0.000	0.000
328	A	341	ALA	0	-0.042	-0.027	61.075	0.001	0.001	0.000	0.000	0.000	0.000
329	A	342	GLN	0	0.034	0.019	64.120	0.003	0.003	0.000	0.000	0.000	0.000
330	A	343	ALA	0	0.017	0.014	61.643	0.001	0.001	0.000	0.000	0.000	0.000
331	A	344	ILE	0	0.020	0.004	60.161	0.001	0.001	0.000	0.000	0.000	0.000
332	A	345	PRO	0	-0.010	0.010	63.473	0.001	0.001	0.000	0.000	0.000	0.000
333	A	346	LEU	0	-0.111	-0.047	65.796	0.001	0.001	0.000	0.000	0.000	0.000
334	A	347	VAL	0	-0.048	-0.038	61.479	0.001	0.001	0.000	0.000	0.000	0.000
335	A	348	GLY	0	0.110	0.068	61.585	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	349	GLU	-1	-0.987	-0.988	60.304	-0.055	-0.055	0.000	0.000	0.000	0.000
337	A	350	LEU	0	-0.022	-0.015	59.594	0.000	0.000	0.000	0.000	0.000	0.000
338	A	351	VAL	0	-0.033	-0.015	63.631	0.001	0.001	0.000	0.000	0.000	0.000
339	A	352	ASP	-1	-0.849	-0.922	63.413	-0.051	-0.051	0.000	0.000	0.000	0.000
340	A	353	ILE	0	-0.032	-0.037	63.323	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	354	GLY	0	-0.031	-0.007	63.383	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	355	PHE	0	0.050	0.026	54.613	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	356	ALA	0	0.008	0.010	58.929	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	357	ALA	0	0.000	-0.005	59.486	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	358	TYR	0	-0.003	-0.002	55.596	0.000	0.000	0.000	0.000	0.000	0.000
346	A	359	ASN	0	0.017	-0.011	54.866	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	360	PHE	0	-0.026	0.011	54.191	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	361	VAL	0	0.002	-0.010	54.306	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	362	GLU	-1	-0.872	-0.929	52.698	-0.081	-0.081	0.000	0.000	0.000	0.000
350	A	363	SER	0	-0.007	-0.001	49.317	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	364	ILE	0	0.014	0.008	49.264	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	365	ILE	0	0.003	0.002	49.823	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	366	ASN	0	-0.044	-0.017	44.609	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	367	LEU	0	0.057	0.017	44.976	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	368	PHE	0	-0.032	-0.026	45.473	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	369	GLN	0	-0.035	-0.026	44.870	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	370	VAL	0	0.007	0.024	40.109	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	371	VAL	0	0.010	-0.005	40.953	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	372	HIS	0	0.042	0.005	42.121	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	373	ASN	0	0.011	0.006	37.931	-0.010	-0.010	0.000	0.000	0.000	0.000
361	A	374	SER	0	-0.030	-0.019	37.605	-0.010	-0.010	0.000	0.000	0.000	0.000
362	A	375	TYR	0	-0.051	-0.027	38.009	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	376	ASN	0	-0.020	0.000	40.238	0.004	0.004	0.000	0.000	0.000	0.000
364	A	377	ARG	1	0.804	0.910	32.318	0.195	0.195	0.000	0.000	0.000	0.000
365	A	378	PRO	0	-0.005	0.000	32.619	0.005	0.005	0.000	0.000	0.000	0.000
366	A	379	ALA	0	0.052	0.029	33.200	-0.011	-0.011	0.000	0.000	0.000	0.000
367	A	380	TYR	0	-0.049	-0.029	28.251	0.011	0.011	0.000	0.000	0.000	0.000
368	A	381	SER	0	0.057	0.027	34.293	0.002	0.002	0.000	0.000	0.000	0.000
369	A	382	PRO	0	0.089	0.025	36.245	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	383	GLY	0	0.012	0.017	36.531	0.006	0.006	0.000	0.000	0.000	0.000
371	A	384	HIS	1	0.845	0.934	34.187	0.139	0.139	0.000	0.000	0.000	0.000
372	A	385	LYS	1	0.903	0.958	28.869	0.180	0.180	0.000	0.000	0.000	0.000
373	A	386	THR	0	0.010	-0.007	26.758	0.010	0.010	0.000	0.000	0.000	0.000
374	A	387	GLN	0	0.028	0.028	30.006	0.011	0.011	0.000	0.000	0.000	0.000
375	A	388	PRO	0	0.010	-0.004	32.997	0.008	0.008	0.000	0.000	0.000	0.000
376	A	389	PHE	0	-0.043	-0.029	35.593	0.003	0.003	0.000	0.000	0.000	0.000
377	A	390	LEU	0	0.009	-0.002	38.168	0.003	0.003	0.000	0.000	0.000	0.000
378	A	391	HIS	0	0.050	0.018	41.422	0.001	0.001	0.000	0.000	0.000	0.000
379	A	392	ASP	-1	-0.813	-0.865	44.935	-0.071	-0.071	0.000	0.000	0.000	0.000
380	A	393	GLY	0	0.075	0.051	45.768	0.004	0.004	0.000	0.000	0.000	0.000
381	A	394	TYR	0	-0.071	-0.066	42.387	0.000	0.000	0.000	0.000	0.000	0.000
382	A	395	ALA	0	0.039	0.019	37.830	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	396	VAL	0	-0.039	-0.022	37.093	0.001	0.001	0.000	0.000	0.000	0.000
384	A	397	SER	0	0.032	0.013	31.566	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	398	TRP	0	-0.010	0.014	30.713	0.008	0.008	0.000	0.000	0.000	0.000
386	A	399	ASN	0	-0.038	-0.023	27.282	-0.016	-0.016	0.000	0.000	0.000	0.000
387	A	400	THR	0	0.021	-0.020	23.913	-0.022	-0.022	0.000	0.000	0.000	0.000
388	A	401	VAL	0	0.073	0.017	24.714	0.020	0.020	0.000	0.000	0.000	0.000
389	A	402	GLU	-1	-0.759	-0.831	23.848	-0.209	-0.209	0.000	0.000	0.000	0.000
390	A	403	ASP	-1	-0.764	-0.846	25.978	-0.165	-0.165	0.000	0.000	0.000	0.000
391	A	404	SER	0	-0.025	-0.020	28.920	0.014	0.014	0.000	0.000	0.000	0.000
392	A	405	ILE	0	-0.046	-0.022	26.728	0.008	0.008	0.000	0.000	0.000	0.000
393	A	406	ILE	0	0.017	0.021	30.595	0.004	0.004	0.000	0.000	0.000	0.000
394	A	407	ARG	1	0.811	0.868	24.816	0.207	0.207	0.000	0.000	0.000	0.000
395	A	408	THR	0	0.046	0.004	31.055	0.012	0.012	0.000	0.000	0.000	0.000
396	A	409	GLY	0	-0.016	-0.010	31.990	-0.007	-0.007	0.000	0.000	0.000	0.000
397	A	410	PHE	0	-0.037	-0.015	30.794	0.001	0.001	0.000	0.000	0.000	0.000
398	A	411	GLN	0	-0.032	-0.011	33.300	0.001	0.001	0.000	0.000	0.000	0.000
399	A	412	GLY	0	0.021	-0.002	32.643	0.001	0.001	0.000	0.000	0.000	0.000
400	A	413	GLU	-1	-0.859	-0.902	31.856	-0.059	-0.059	0.000	0.000	0.000	0.000
401	A	414	SER	0	-0.032	-0.030	30.486	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	415	GLY	0	0.016	0.008	30.099	0.010	0.010	0.000	0.000	0.000	0.000
403	A	416	HIS	0	-0.030	0.011	30.088	0.000	0.000	0.000	0.000	0.000	0.000
404	A	417	ASP	-1	-0.808	-0.873	29.119	-0.119	-0.119	0.000	0.000	0.000	0.000
405	A	418	ILE	0	-0.032	-0.014	31.538	-0.010	-0.010	0.000	0.000	0.000	0.000
406	A	419	LYS	1	0.910	0.961	28.498	0.198	0.198	0.000	0.000	0.000	0.000
407	A	420	ILE	0	-0.005	-0.019	34.183	0.001	0.001	0.000	0.000	0.000	0.000
408	A	421	THR	0	-0.006	-0.008	37.284	0.003	0.003	0.000	0.000	0.000	0.000
409	A	422	ALA	0	0.009	-0.004	39.604	0.000	0.000	0.000	0.000	0.000	0.000
410	A	423	GLU	-1	-0.884	-0.943	42.001	-0.085	-0.085	0.000	0.000	0.000	0.000
411	A	424	ASN	0	-0.034	-0.023	43.419	0.001	0.001	0.000	0.000	0.000	0.000
412	A	425	THR	0	0.054	0.039	46.050	0.001	0.001	0.000	0.000	0.000	0.000
413	A	426	PRO	0	-0.027	-0.024	46.963	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	427	LEU	0	0.033	0.034	46.395	0.004	0.004	0.000	0.000	0.000	0.000
415	A	428	PRO	0	-0.027	-0.014	46.310	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	429	ILE	0	0.024	0.046	42.715	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	430	ALA	0	-0.056	-0.038	46.014	0.003	0.003	0.000	0.000	0.000	0.000
418	A	431	GLY	0	-0.031	-0.048	45.848	0.004	0.004	0.000	0.000	0.000	0.000
419	A	432	VAL	0	-0.017	0.006	40.772	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	433	LEU	0	-0.022	0.002	44.174	0.004	0.004	0.000	0.000	0.000	0.000
421	A	434	LEU	0	0.007	-0.011	39.690	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	435	PRO	0	0.071	0.050	39.817	0.005	0.005	0.000	0.000	0.000	0.000
423	A	436	THR	0	-0.081	-0.062	41.744	0.001	0.001	0.000	0.000	0.000	0.000
424	A	437	ILE	0	0.058	0.029	40.842	0.000	0.000	0.000	0.000	0.000	0.000
425	A	438	PRO	0	0.014	0.014	43.055	0.000	0.000	0.000	0.000	0.000	0.000
426	A	439	GLY	0	0.002	0.015	42.861	0.000	0.000	0.000	0.000	0.000	0.000
427	A	440	LYS	1	0.813	0.859	39.564	0.061	0.061	0.000	0.000	0.000	0.000
428	A	441	LEU	0	-0.040	-0.024	37.185	-0.006	-0.006	0.000	0.000	0.000	0.000
429	A	442	ASP	-1	-0.780	-0.867	39.928	-0.049	-0.049	0.000	0.000	0.000	0.000
430	A	443	VAL	0	0.032	0.009	39.778	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	444	ASN	0	0.045	0.028	37.450	0.008	0.008	0.000	0.000	0.000	0.000
432	A	445	LYS	1	0.931	0.943	39.911	0.039	0.039	0.000	0.000	0.000	0.000
433	A	446	SER	0	-0.049	-0.026	40.749	0.001	0.001	0.000	0.000	0.000	0.000
434	A	447	LYS	1	0.840	0.893	32.445	0.061	0.061	0.000	0.000	0.000	0.000
435	A	448	THR	0	0.052	0.054	36.506	-0.007	-0.007	0.000	0.000	0.000	0.000
436	A	449	HIS	0	-0.135	-0.073	34.472	0.009	0.009	0.000	0.000	0.000	0.000
437	A	450	ILE	0	0.073	0.037	38.166	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	451	SER	0	-0.021	-0.008	35.466	0.008	0.008	0.000	0.000	0.000	0.000
439	A	452	VAL	0	0.047	0.021	37.518	-0.006	-0.006	0.000	0.000	0.000	0.000
440	A	453	ASN	0	0.025	0.012	37.104	0.001	0.001	0.000	0.000	0.000	0.000
441	A	454	GLY	0	0.029	0.024	35.858	0.003	0.003	0.000	0.000	0.000	0.000
442	A	455	ARG	1	0.924	0.969	36.776	0.051	0.051	0.000	0.000	0.000	0.000
443	A	456	LYS	1	0.950	0.977	35.595	0.051	0.051	0.000	0.000	0.000	0.000
444	A	457	ILE	0	-0.041	-0.006	39.525	0.006	0.006	0.000	0.000	0.000	0.000
445	A	458	ARG	1	0.917	0.944	40.781	0.039	0.039	0.000	0.000	0.000	0.000
446	A	459	MET	0	0.047	0.048	42.209	0.001	0.001	0.000	0.000	0.000	0.000
447	A	460	ARG	1	0.797	0.897	44.896	0.046	0.046	0.000	0.000	0.000	0.000
448	A	461	CYS	0	-0.033	-0.006	44.291	0.003	0.003	0.000	0.000	0.000	0.000
449	A	462	ARG	1	0.983	0.992	47.616	0.048	0.048	0.000	0.000	0.000	0.000
450	A	463	ALA	0	0.042	0.036	49.481	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	464	ILE	0	-0.065	-0.046	50.391	0.002	0.002	0.000	0.000	0.000	0.000
452	A	465	ASP	-1	-0.915	-0.949	51.804	-0.049	-0.049	0.000	0.000	0.000	0.000
453	A	466	GLY	0	0.056	0.023	50.996	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	467	ASP	-1	-0.909	-0.939	46.832	-0.058	-0.058	0.000	0.000	0.000	0.000
455	A	468	VAL	0	0.018	0.008	46.196	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	469	THR	0	-0.036	-0.026	44.665	0.005	0.005	0.000	0.000	0.000	0.000
457	A	470	PHE	0	-0.028	-0.014	45.862	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	472	ARG	1	1.001	0.996	46.310	0.046	0.046	0.000	0.000	0.000	0.000
459	A	473	PRO	0	0.090	0.044	44.699	0.002	0.002	0.000	0.000	0.000	0.000
460	A	474	LYS	1	0.877	0.915	46.278	0.038	0.038	0.000	0.000	0.000	0.000
461	A	475	SER	0	-0.048	-0.017	46.554	0.004	0.004	0.000	0.000	0.000	0.000
462	A	476	PRO	0	0.045	0.013	47.475	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	477	VAL	0	0.003	0.010	42.953	0.000	0.000	0.000	0.000	0.000	0.000
464	A	478	TYR	0	-0.020	-0.015	45.276	0.001	0.001	0.000	0.000	0.000	0.000
465	A	479	VAL	0	-0.003	-0.005	40.852	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	480	GLY	0	0.022	0.012	42.133	0.004	0.004	0.000	0.000	0.000	0.000
467	A	481	ASN	0	0.032	0.027	41.493	-0.005	-0.005	0.000	0.000	0.000	0.000
468	A	482	GLY	0	0.037	0.028	39.798	0.005	0.005	0.000	0.000	0.000	0.000
469	A	483	VAL	0	-0.092	-0.042	40.365	0.003	0.003	0.000	0.000	0.000	0.000
470	A	484	HIS	0	0.031	0.015	33.770	-0.005	-0.005	0.000	0.000	0.000	0.000
471	A	485	ALA	0	0.009	-0.019	37.433	0.006	0.006	0.000	0.000	0.000	0.000
472	A	486	ASN	0	-0.042	-0.020	31.985	-0.015	-0.015	0.000	0.000	0.000	0.000
473	A	487	LEU	0	-0.055	-0.028	35.153	0.009	0.009	0.000	0.000	0.000	0.000
474	A	488	HIS	0	-0.016	-0.024	30.408	0.000	0.000	0.000	0.000	0.000	0.000
475	A	489	VAL	0	-0.005	-0.013	34.794	0.011	0.011	0.000	0.000	0.000	0.000
476	A	490	ALA	0	0.009	0.008	34.350	-0.006	-0.006	0.000	0.000	0.000	0.000
477	A	491	PHE	0	0.002	-0.008	34.929	0.006	0.006	0.000	0.000	0.000	0.000
478	A	492	HIS	0	-0.021	-0.037	35.422	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	493	ARG	1	0.814	0.920	32.877	0.093	0.093	0.000	0.000	0.000	0.000
480	A	494	SER	0	0.017	0.007	37.252	0.003	0.003	0.000	0.000	0.000	0.000
481	A	495	SER	0	0.022	0.011	39.644	0.004	0.004	0.000	0.000	0.000	0.000
482	A	496	SER	0	0.037	0.019	35.606	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	497	GLU	-1	-0.960	-0.970	36.274	-0.057	-0.057	0.000	0.000	0.000	0.000
484	A	498	LYS	1	0.890	0.922	32.477	0.097	0.097	0.000	0.000	0.000	0.000
485	A	499	ILE	0	-0.016	0.002	36.801	0.004	0.004	0.000	0.000	0.000	0.000
486	A	500	HIS	0	0.013	0.000	38.580	-0.007	-0.007	0.000	0.000	0.000	0.000
487	A	501	SER	0	0.031	0.007	41.070	0.001	0.001	0.000	0.000	0.000	0.000
488	A	502	ASN	0	-0.035	-0.024	42.100	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	503	GLU	-1	-0.795	-0.879	42.523	-0.062	-0.062	0.000	0.000	0.000	0.000
490	A	504	ILE	0	-0.079	-0.032	40.270	0.000	0.000	0.000	0.000	0.000	0.000
491	A	505	SER	0	0.024	0.021	43.314	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	506	SER	0	-0.016	-0.007	44.636	0.000	0.000	0.000	0.000	0.000	0.000
493	A	507	ASP	-1	-0.877	-0.942	39.852	-0.105	-0.105	0.000	0.000	0.000	0.000
494	A	508	SER	0	-0.008	-0.020	39.428	-0.006	-0.006	0.000	0.000	0.000	0.000
495	A	509	ILE	0	-0.020	0.001	36.895	0.007	0.007	0.000	0.000	0.000	0.000
496	A	510	GLY	0	-0.050	-0.038	40.518	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	511	VAL	0	0.007	0.012	39.982	0.005	0.005	0.000	0.000	0.000	0.000
498	A	512	LEU	0	-0.030	-0.016	43.219	0.001	0.001	0.000	0.000	0.000	0.000
499	A	513	GLY	0	0.060	0.021	46.628	0.001	0.001	0.000	0.000	0.000	0.000
500	A	514	TYR	0	-0.003	-0.016	47.611	0.005	0.005	0.000	0.000	0.000	0.000
501	A	515	GLN	0	-0.033	-0.018	51.067	0.001	0.001	0.000	0.000	0.000	0.000
502	A	516	LYS	1	0.905	0.939	51.487	0.068	0.068	0.000	0.000	0.000	0.000
503	A	517	THR	0	-0.013	-0.011	56.579	0.000	0.000	0.000	0.000	0.000	0.000
504	A	518	VAL	0	0.008	-0.002	56.300	0.001	0.001	0.000	0.000	0.000	0.000
505	A	519	ASP	-1	-0.850	-0.925	59.077	-0.050	-0.050	0.000	0.000	0.000	0.000
506	A	520	HIS	0	-0.027	-0.006	61.405	0.002	0.002	0.000	0.000	0.000	0.000
507	A	521	THR	0	-0.003	0.008	59.587	0.002	0.002	0.000	0.000	0.000	0.000
508	A	522	LYS	1	0.840	0.911	58.380	0.042	0.042	0.000	0.000	0.000	0.000
509	A	523	VAL	0	0.038	0.040	53.507	0.000	0.000	0.000	0.000	0.000	0.000
510	A	524	ASN	0	-0.047	-0.042	50.745	0.003	0.003	0.000	0.000	0.000	0.000
511	A	525	SER	0	-0.046	-0.030	48.222	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	526	LYS	1	0.940	0.961	44.147	0.085	0.085	0.000	0.000	0.000	0.000
513	A	527	LEU	0	0.013	0.016	41.934	-0.003	-0.003	0.000	0.000	0.000	0.000
514	A	528	SER	0	-0.027	-0.008	41.468	0.004	0.004	0.000	0.000	0.000	0.000
515	A	529	LEU	0	-0.006	0.016	35.640	-0.005	-0.005	0.000	0.000	0.000	0.000
516	A	530	PHE	0	0.005	-0.007	36.895	0.004	0.004	0.000	0.000	0.000	0.000
517	A	531	PHE	0	-0.013	0.005	34.353	-0.010	-0.010	0.000	0.000	0.000	0.000
518	A	532	GLU	-1	-0.820	-0.904	31.127	-0.182	-0.182	0.000	0.000	0.000	0.000
519	A	533	ILE	0	0.016	0.017	33.124	-0.003	-0.003	0.000	0.000	0.000	0.000
520	A	534	LYS	1	0.891	0.936	28.451	0.193	0.193	0.000	0.000	0.000	0.000
521	A	535	SER	0	0.062	0.056	27.549	0.007	0.007	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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