FMO DATABASE

FMODB ID: VR1Z1

Calculation Name: 4XZC-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XZC

Chain ID: B

ChEMBL ID:

UniProt ID: B8PWH3

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	466
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8834941.421518
FMO2-HF: Nuclear repulsion	8648771.573622
FMO2-HF: Total energy	-186169.847896
FMO2-MP2: Total energy	-186706.643964

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:MET)

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

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.
-6.681	-1.553	0.573	-2.05	-3.651	-0.007

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.012

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	3	ASN	0	0.014	-0.006	3.278	-3.397	-1.655	0.026	-0.772	-0.996	-0.001
4	B	4	GLN	0	0.026	0.006	3.817	0.811	1.131	-0.001	-0.025	-0.294	0.000
5	B	5	ILE	0	-0.026	0.004	6.728	0.370	0.370	0.000	0.000	0.000	0.000
6	B	6	LYS	1	0.940	0.970	7.355	-0.047	-0.047	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.016	0.009	11.725	0.038	0.038	0.000	0.000	0.000	0.000
8	B	8	ASN	0	-0.036	-0.019	15.397	-0.012	-0.012	0.000	0.000	0.000	0.000
9	B	9	THR	0	-0.017	-0.013	18.158	-0.010	-0.010	0.000	0.000	0.000	0.000
10	B	10	LYS	1	0.994	0.991	19.998	0.119	0.119	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.833	0.919	21.705	0.021	0.021	0.000	0.000	0.000	0.000
12	B	12	GLU	-1	-0.815	-0.906	17.740	-0.021	-0.021	0.000	0.000	0.000	0.000
13	B	13	TYR	0	0.049	0.017	15.570	-0.030	-0.030	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.877	-0.950	18.103	-0.186	-0.186	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.948	-0.962	19.758	-0.063	-0.063	0.000	0.000	0.000	0.000
16	B	16	TRP	0	0.008	0.011	11.097	0.030	0.030	0.000	0.000	0.000	0.000
17	B	17	PHE	0	0.031	-0.002	16.352	-0.030	-0.030	0.000	0.000	0.000	0.000
18	B	18	LYS	1	0.967	0.997	18.111	0.110	0.110	0.000	0.000	0.000	0.000
19	B	19	PRO	0	-0.032	-0.011	16.694	0.001	0.001	0.000	0.000	0.000	0.000
20	B	20	TYR	0	0.013	-0.004	12.249	0.028	0.028	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.022	0.012	16.652	-0.024	-0.024	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.959	-0.972	19.792	-0.176	-0.176	0.000	0.000	0.000	0.000
23	B	23	LYS	1	0.894	0.944	16.279	0.264	0.264	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.024	-0.020	15.672	-0.029	-0.029	0.000	0.000	0.000	0.000
25	B	25	HIS	0	-0.040	-0.004	18.609	0.013	0.013	0.000	0.000	0.000	0.000
26	B	26	LEU	0	-0.001	0.002	19.853	0.006	0.006	0.000	0.000	0.000	0.000
27	B	27	LYS	1	0.944	0.968	23.071	0.310	0.310	0.000	0.000	0.000	0.000
28	B	28	SER	0	0.034	0.002	26.381	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	29	VAL	0	-0.044	-0.018	29.035	0.009	0.009	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.067	0.023	30.009	0.013	0.013	0.000	0.000	0.000	0.000
31	B	31	THR	0	-0.031	0.008	26.525	0.003	0.003	0.000	0.000	0.000	0.000
32	B	32	ASN	0	-0.072	-0.039	28.828	0.017	0.017	0.000	0.000	0.000	0.000
33	B	33	SER	0	-0.077	-0.032	24.193	0.010	0.010	0.000	0.000	0.000	0.000
34	B	34	ALA	0	-0.005	-0.010	24.047	-0.008	-0.008	0.000	0.000	0.000	0.000
35	B	35	SER	0	0.018	0.007	22.284	-0.028	-0.028	0.000	0.000	0.000	0.000
36	B	36	PHE	0	-0.011	-0.010	16.864	0.004	0.004	0.000	0.000	0.000	0.000
37	B	37	CYS	0	-0.035	-0.007	22.612	0.008	0.008	0.000	0.000	0.000	0.000
38	B	38	ASP	-1	-0.937	-0.973	26.117	-0.247	-0.247	0.000	0.000	0.000	0.000
39	B	39	ALA	0	-0.007	0.002	28.506	0.020	0.020	0.000	0.000	0.000	0.000
40	B	40	LEU	0	-0.045	-0.031	29.625	-0.011	-0.011	0.000	0.000	0.000	0.000
41	B	41	PRO	0	-0.036	-0.001	28.166	0.008	0.008	0.000	0.000	0.000	0.000
42	B	42	ASP	-1	-0.740	-0.771	30.862	-0.147	-0.147	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.017	-0.016	30.688	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	44	SER	0	-0.039	-0.112	33.737	0.003	0.003	0.000	0.000	0.000	0.000
45	B	45	ILE	0	-0.011	0.002	33.385	0.007	0.007	0.000	0.000	0.000	0.000
46	B	46	PHE	0	-0.008	-0.022	28.809	0.002	0.002	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.871	-0.930	34.212	-0.122	-0.122	0.000	0.000	0.000	0.000
48	B	48	VAL	0	-0.003	-0.011	37.509	0.007	0.007	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.905	0.948	31.935	0.181	0.181	0.000	0.000	0.000	0.000
50	B	50	MET	0	-0.037	-0.011	34.005	0.005	0.005	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.008	0.005	37.539	0.005	0.005	0.000	0.000	0.000	0.000
52	B	52	LEU	0	-0.066	-0.042	40.146	0.005	0.005	0.000	0.000	0.000	0.000
53	B	53	ALA	0	-0.027	0.008	37.194	0.002	0.002	0.000	0.000	0.000	0.000
54	B	54	THR	0	0.021	0.015	38.848	0.005	0.005	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.918	-0.965	36.080	-0.110	-0.110	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.812	-0.939	35.575	-0.109	-0.109	0.000	0.000	0.000	0.000
57	B	57	ARG	1	0.879	0.950	32.286	0.095	0.095	0.000	0.000	0.000	0.000
58	B	58	GLU	-1	-0.919	-0.958	31.626	-0.151	-0.151	0.000	0.000	0.000	0.000
59	B	59	LYS	1	0.956	0.987	32.903	0.093	0.093	0.000	0.000	0.000	0.000
60	B	60	ASP	-1	-0.906	-0.948	29.837	-0.152	-0.152	0.000	0.000	0.000	0.000
61	B	61	SER	0	-0.125	-0.080	28.034	-0.015	-0.015	0.000	0.000	0.000	0.000
62	B	62	ILE	0	0.009	0.023	28.377	-0.022	-0.022	0.000	0.000	0.000	0.000
63	B	63	TYR	0	0.055	0.037	30.013	-0.011	-0.011	0.000	0.000	0.000	0.000
64	B	64	ALA	0	-0.042	-0.025	25.257	-0.012	-0.012	0.000	0.000	0.000	0.000
65	B	65	CYS	0	-0.103	-0.063	25.816	-0.025	-0.025	0.000	0.000	0.000	0.000
66	B	66	ALA	0	0.076	0.050	26.824	-0.014	-0.014	0.000	0.000	0.000	0.000
67	B	67	MET	0	-0.005	0.013	25.637	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	68	VAL	0	-0.054	-0.010	21.871	-0.014	-0.014	0.000	0.000	0.000	0.000
69	B	69	GLU	-1	-0.852	-0.943	23.949	-0.343	-0.343	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.014	0.022	26.184	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.088	-0.090	23.751	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.921	0.975	20.540	0.394	0.394	0.000	0.000	0.000	0.000
73	B	73	PHE	0	0.047	0.017	20.136	-0.037	-0.037	0.000	0.000	0.000	0.000
74	B	74	CYS	0	-0.049	0.011	22.467	0.010	0.010	0.000	0.000	0.000	0.000
75	B	75	ALA	0	0.081	0.032	20.006	0.022	0.022	0.000	0.000	0.000	0.000
76	B	76	PRO	0	-0.018	-0.008	21.819	0.000	0.000	0.000	0.000	0.000	0.000
77	B	77	ILE	0	0.079	0.042	17.205	-0.021	-0.021	0.000	0.000	0.000	0.000
78	B	78	TYR	0	-0.067	-0.040	18.379	-0.028	-0.028	0.000	0.000	0.000	0.000
79	B	79	GLU	-1	-0.790	-0.914	19.590	-0.264	-0.264	0.000	0.000	0.000	0.000
80	B	80	CYS	0	-0.009	-0.002	16.550	0.020	0.020	0.000	0.000	0.000	0.000
81	B	81	GLY	0	0.054	0.039	14.743	-0.051	-0.051	0.000	0.000	0.000	0.000
82	B	82	TRP	0	0.006	0.007	15.137	-0.011	-0.011	0.000	0.000	0.000	0.000
83	B	83	ALA	0	-0.032	-0.020	17.026	0.019	0.019	0.000	0.000	0.000	0.000
84	B	84	CYS	0	0.003	0.043	12.158	0.012	0.012	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.010	0.023	12.025	-0.077	-0.077	0.000	0.000	0.000	0.000
86	B	86	THR	0	0.054	0.012	10.023	0.047	0.047	0.000	0.000	0.000	0.000
87	B	87	GLY	0	0.037	0.022	12.510	0.088	0.088	0.000	0.000	0.000	0.000
88	B	88	MET	0	-0.039	-0.010	16.005	0.066	0.066	0.000	0.000	0.000	0.000
89	B	89	VAL	0	0.001	0.013	10.687	0.036	0.036	0.000	0.000	0.000	0.000
90	B	90	GLU	-1	-0.927	-0.968	14.001	0.319	0.319	0.000	0.000	0.000	0.000
91	B	91	ASN	0	-0.082	-0.065	15.444	0.056	0.056	0.000	0.000	0.000	0.000
92	B	92	GLY	0	0.006	0.009	17.839	0.014	0.014	0.000	0.000	0.000	0.000
93	B	93	LEU	0	0.017	0.007	12.825	0.008	0.008	0.000	0.000	0.000	0.000
94	B	94	LYS	1	0.928	0.972	17.470	-0.157	-0.157	0.000	0.000	0.000	0.000
95	B	95	TRP	0	-0.078	-0.050	19.711	0.006	0.006	0.000	0.000	0.000	0.000
96	B	96	PHE	0	0.041	0.012	20.791	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	97	ASP	-1	-0.847	-0.923	20.939	0.154	0.154	0.000	0.000	0.000	0.000
98	B	98	LYS	1	0.873	0.943	23.049	-0.084	-0.084	0.000	0.000	0.000	0.000
99	B	99	ASN	0	-0.005	0.002	26.202	-0.012	-0.012	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.934	0.965	24.724	-0.115	-0.115	0.000	0.000	0.000	0.000
101	B	101	ASP	-1	-0.846	-0.950	28.951	0.040	0.040	0.000	0.000	0.000	0.000
102	B	102	VAL	0	-0.050	-0.014	29.965	-0.006	-0.006	0.000	0.000	0.000	0.000
103	B	103	ILE	0	0.023	0.000	25.906	-0.008	-0.008	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.836	0.951	29.930	-0.039	-0.039	0.000	0.000	0.000	0.000
105	B	105	LEU	0	-0.021	0.002	31.908	0.000	0.000	0.000	0.000	0.000	0.000
106	B	106	TRP	0	0.044	0.024	26.997	0.000	0.000	0.000	0.000	0.000	0.000
107	B	107	ASP	-1	-0.848	-0.909	26.163	0.032	0.032	0.000	0.000	0.000	0.000
108	B	108	GLY	0	0.034	0.013	29.120	0.005	0.005	0.000	0.000	0.000	0.000
109	B	109	LYS	1	0.879	0.951	31.894	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	110	TYR	0	0.005	0.005	24.958	-0.006	-0.006	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.036	-0.005	30.152	-0.009	-0.009	0.000	0.000	0.000	0.000
112	B	112	ASP	-1	-0.889	-0.945	31.265	-0.011	-0.011	0.000	0.000	0.000	0.000
113	B	113	LEU	0	0.010	0.015	31.241	-0.006	-0.006	0.000	0.000	0.000	0.000
114	B	114	MET	0	-0.043	-0.008	28.200	-0.005	-0.005	0.000	0.000	0.000	0.000
115	B	115	LYS	1	0.900	0.943	31.224	0.006	0.006	0.000	0.000	0.000	0.000
116	B	116	ASN	0	-0.008	0.000	34.710	-0.004	-0.004	0.000	0.000	0.000	0.000
117	B	117	VAL	0	0.033	0.022	35.227	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	118	PRO	0	-0.087	-0.041	34.627	0.004	0.004	0.000	0.000	0.000	0.000
119	B	119	GLU	-1	-0.831	-0.918	36.573	-0.022	-0.022	0.000	0.000	0.000	0.000
120	B	120	PRO	0	0.009	-0.019	38.036	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	121	GLU	-1	-0.881	-0.949	39.011	-0.017	-0.017	0.000	0.000	0.000	0.000
122	B	122	GLN	0	0.037	0.013	34.696	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.022	0.001	34.053	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	124	VAL	0	-0.012	0.004	34.297	-0.003	-0.003	0.000	0.000	0.000	0.000
125	B	125	ALA	0	-0.056	-0.041	34.198	0.000	0.000	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.003	-0.034	26.202	0.002	0.002	0.000	0.000	0.000	0.000
127	B	127	GLN	0	-0.022	-0.010	30.228	-0.007	-0.007	0.000	0.000	0.000	0.000
128	B	128	ARG	1	0.935	0.950	31.543	0.017	0.017	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.018	0.024	28.808	0.002	0.002	0.000	0.000	0.000	0.000
130	B	130	ALA	0	0.031	0.019	27.130	0.002	0.002	0.000	0.000	0.000	0.000
131	B	131	GLN	0	-0.059	-0.036	27.749	-0.005	-0.005	0.000	0.000	0.000	0.000
132	B	132	LYS	1	0.810	0.896	29.217	-0.011	-0.011	0.000	0.000	0.000	0.000
133	B	133	TRP	0	0.000	0.014	19.651	0.000	0.000	0.000	0.000	0.000	0.000
134	B	134	ARG	1	0.778	0.863	25.109	0.120	0.120	0.000	0.000	0.000	0.000
135	B	135	GLN	0	-0.036	-0.021	26.446	-0.007	-0.007	0.000	0.000	0.000	0.000
136	B	136	ASP	-1	-0.807	-0.876	26.183	0.002	0.002	0.000	0.000	0.000	0.000
137	B	137	ASN	0	-0.032	-0.021	21.758	0.023	0.023	0.000	0.000	0.000	0.000
138	B	138	LYS	1	0.914	0.957	23.121	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	139	PHE	0	0.016	0.012	20.309	-0.010	-0.010	0.000	0.000	0.000	0.000
140	B	140	GLU	-1	-0.797	-0.918	24.239	-0.104	-0.104	0.000	0.000	0.000	0.000
141	B	141	ILE	0	0.020	0.019	22.353	0.016	0.016	0.000	0.000	0.000	0.000
142	B	142	ASN	0	-0.068	-0.056	25.640	0.009	0.009	0.000	0.000	0.000	0.000
143	B	143	GLN	0	0.035	0.019	28.421	0.003	0.003	0.000	0.000	0.000	0.000
144	B	144	TYR	0	-0.009	0.007	26.646	0.008	0.008	0.000	0.000	0.000	0.000
145	B	145	THR	0	0.035	0.005	23.922	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	146	ARG	1	0.873	0.946	26.854	0.110	0.110	0.000	0.000	0.000	0.000
147	B	147	SER	0	0.020	0.013	30.290	-0.006	-0.006	0.000	0.000	0.000	0.000
148	B	148	LEU	0	-0.104	-0.039	31.982	0.005	0.005	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.011	-0.024	34.837	0.003	0.003	0.000	0.000	0.000	0.000
150	B	150	HIS	0	-0.056	-0.033	36.464	0.007	0.007	0.000	0.000	0.000	0.000
151	B	151	SER	0	-0.019	-0.092	40.389	0.002	0.002	0.000	0.000	0.000	0.000
152	B	152	VAL	0	-0.066	-0.013	40.596	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	153	GLN	0	0.032	0.022	42.285	0.003	0.003	0.000	0.000	0.000	0.000
154	B	154	ALA	0	-0.046	-0.052	44.312	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.833	-0.911	45.068	-0.071	-0.071	0.000	0.000	0.000	0.000
156	B	156	TYR	0	-0.059	-0.028	36.939	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	157	LYS	1	0.962	0.987	43.133	0.089	0.089	0.000	0.000	0.000	0.000
158	B	158	VAL	0	0.030	0.005	41.449	-0.007	-0.007	0.000	0.000	0.000	0.000
159	B	159	PRO	0	-0.050	-0.025	41.720	0.006	0.006	0.000	0.000	0.000	0.000
160	B	160	GLY	0	0.037	0.004	44.647	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	161	GLU	-1	-0.896	-0.952	43.479	-0.108	-0.108	0.000	0.000	0.000	0.000
162	B	162	TYR	0	0.054	0.029	39.715	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	163	ALA	0	-0.044	-0.004	43.669	0.001	0.001	0.000	0.000	0.000	0.000
164	B	164	VAL	0	0.004	0.002	46.043	0.003	0.003	0.000	0.000	0.000	0.000
165	B	165	GLU	-1	-0.745	-0.879	43.190	-0.105	-0.105	0.000	0.000	0.000	0.000
166	B	166	VAL	0	0.014	-0.001	41.426	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.920	0.958	43.233	0.076	0.076	0.000	0.000	0.000	0.000
168	B	168	GLU	-1	-0.845	-0.920	45.412	-0.085	-0.085	0.000	0.000	0.000	0.000
169	B	169	MET	0	-0.015	0.009	37.508	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	LEU	0	-0.010	-0.006	42.839	0.003	0.003	0.000	0.000	0.000	0.000
171	B	171	SER	0	-0.040	-0.020	44.118	0.004	0.004	0.000	0.000	0.000	0.000
172	B	172	ASP	-1	-0.752	-0.863	42.607	-0.079	-0.079	0.000	0.000	0.000	0.000
173	B	173	MET	0	-0.081	-0.031	40.143	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	174	VAL	0	-0.068	-0.057	43.312	0.003	0.003	0.000	0.000	0.000	0.000
175	B	175	ARG	1	0.811	0.920	46.324	0.070	0.070	0.000	0.000	0.000	0.000
176	B	176	ARG	1	0.868	0.947	40.382	0.084	0.084	0.000	0.000	0.000	0.000
177	B	177	ARG	1	0.849	0.930	41.797	0.068	0.068	0.000	0.000	0.000	0.000
178	B	178	ASN	0	-0.076	-0.029	45.404	0.001	0.001	0.000	0.000	0.000	0.000
179	B	179	ILE	0	0.023	0.024	46.491	0.003	0.003	0.000	0.000	0.000	0.000
180	B	195	SER	0	0.062	0.022	56.295	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	196	ARG	1	0.855	0.926	50.651	0.046	0.046	0.000	0.000	0.000	0.000
182	B	197	GLU	-1	-0.745	-0.897	57.219	-0.035	-0.035	0.000	0.000	0.000	0.000
183	B	198	HIS	0	0.013	0.015	58.421	0.002	0.002	0.000	0.000	0.000	0.000
184	B	199	VAL	0	-0.007	0.017	52.750	0.001	0.001	0.000	0.000	0.000	0.000
185	B	200	ASN	0	-0.029	-0.011	55.971	0.000	0.000	0.000	0.000	0.000	0.000
186	B	201	TRP	0	0.047	0.014	57.963	0.000	0.000	0.000	0.000	0.000	0.000
187	B	202	GLY	0	0.075	0.034	56.748	0.001	0.001	0.000	0.000	0.000	0.000
188	B	203	ARG	1	0.787	0.861	50.133	0.043	0.043	0.000	0.000	0.000	0.000
189	B	204	GLU	-1	-0.885	-0.944	56.076	-0.027	-0.027	0.000	0.000	0.000	0.000
190	B	205	LEU	0	0.021	0.029	59.393	0.001	0.001	0.000	0.000	0.000	0.000
191	B	206	ALA	0	-0.055	-0.042	54.637	0.001	0.001	0.000	0.000	0.000	0.000
192	B	207	ALA	0	-0.089	-0.045	56.407	0.001	0.001	0.000	0.000	0.000	0.000
193	B	208	GLY	0	0.038	0.029	57.855	0.000	0.000	0.000	0.000	0.000	0.000
194	B	209	LYS	1	0.906	0.970	60.966	0.027	0.027	0.000	0.000	0.000	0.000
195	B	210	PHE	0	0.103	0.017	63.544	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	211	GLN	0	0.020	0.022	65.077	0.000	0.000	0.000	0.000	0.000	0.000
197	B	212	VAL	0	-0.009	-0.003	62.709	0.000	0.000	0.000	0.000	0.000	0.000
198	B	213	VAL	0	-0.066	-0.027	64.458	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	214	PHE	0	0.000	0.005	66.827	0.000	0.000	0.000	0.000	0.000	0.000
200	B	215	ASN	0	-0.005	0.000	69.096	0.000	0.000	0.000	0.000	0.000	0.000
201	B	216	PRO	0	-0.025	0.013	65.439	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	217	PRO	0	0.002	-0.004	63.145	0.000	0.000	0.000	0.000	0.000	0.000
203	B	218	TRP	0	-0.064	-0.032	61.322	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	219	GLY	0	-0.007	-0.016	66.454	0.000	0.000	0.000	0.000	0.000	0.000
205	B	220	ASP	-1	-0.792	-0.911	69.152	-0.019	-0.019	0.000	0.000	0.000	0.000
206	B	221	ILE	0	0.030	0.021	65.425	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	222	ASN	0	-0.010	-0.017	66.279	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	223	LYS	1	0.902	0.983	66.342	0.026	0.026	0.000	0.000	0.000	0.000
209	B	224	THR	0	-0.007	0.006	64.115	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	225	GLY	0	0.009	0.001	61.969	0.000	0.000	0.000	0.000	0.000	0.000
211	B	226	ARG	1	0.915	0.952	57.879	0.035	0.035	0.000	0.000	0.000	0.000
212	B	227	SER	0	0.021	0.005	57.355	0.001	0.001	0.000	0.000	0.000	0.000
213	B	228	GLY	0	0.036	0.028	60.244	0.001	0.001	0.000	0.000	0.000	0.000
214	B	229	ILE	0	-0.016	-0.005	56.425	0.001	0.001	0.000	0.000	0.000	0.000
215	B	230	PRO	0	0.060	0.012	60.651	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	231	LEU	0	0.036	0.011	60.556	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	232	ALA	0	0.048	0.027	59.826	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	233	VAL	0	0.008	0.014	56.788	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	234	THR	0	-0.002	-0.009	55.517	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	235	SER	0	-0.074	-0.054	54.866	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	236	MET	0	0.031	0.012	54.877	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	237	VAL	0	0.006	0.010	50.630	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	238	LYS	1	0.934	0.960	49.344	0.046	0.046	0.000	0.000	0.000	0.000
224	B	239	VAL	0	-0.012	0.000	50.282	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	240	ALA	0	-0.011	0.000	48.662	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	241	GLU	-1	-0.918	-0.968	45.952	-0.047	-0.047	0.000	0.000	0.000	0.000
227	B	242	LEU	0	-0.119	-0.053	45.132	-0.004	-0.004	0.000	0.000	0.000	0.000
228	B	243	ASP	-1	-0.775	-0.870	46.591	-0.043	-0.043	0.000	0.000	0.000	0.000
229	B	244	GLY	0	-0.002	0.001	44.955	0.000	0.000	0.000	0.000	0.000	0.000
230	B	245	HIS	0	0.023	-0.003	45.177	0.002	0.002	0.000	0.000	0.000	0.000
231	B	246	LYS	1	0.885	0.931	45.588	0.024	0.024	0.000	0.000	0.000	0.000
232	B	247	ARG	1	0.983	1.009	48.430	0.031	0.031	0.000	0.000	0.000	0.000
233	B	248	LEU	0	0.026	0.012	50.112	0.001	0.001	0.000	0.000	0.000	0.000
234	B	249	GLU	-1	-0.892	-0.947	51.344	-0.014	-0.014	0.000	0.000	0.000	0.000
235	B	250	ASP	-1	-0.845	-0.916	52.169	-0.022	-0.022	0.000	0.000	0.000	0.000
236	B	251	ILE	0	0.055	0.025	55.195	0.001	0.001	0.000	0.000	0.000	0.000
237	B	252	ARG	1	0.889	0.940	54.470	0.015	0.015	0.000	0.000	0.000	0.000
238	B	253	LYS	1	0.854	0.912	54.656	0.019	0.019	0.000	0.000	0.000	0.000
239	B	254	THR	0	0.010	0.015	59.228	0.001	0.001	0.000	0.000	0.000	0.000
240	B	255	LEU	0	-0.011	-0.010	60.972	0.001	0.001	0.000	0.000	0.000	0.000
241	B	256	LEU	0	-0.045	-0.007	61.023	0.001	0.001	0.000	0.000	0.000	0.000
242	B	257	ASP	-1	-0.881	-0.939	63.103	-0.013	-0.013	0.000	0.000	0.000	0.000
243	B	258	LEU	0	-0.075	-0.043	65.411	0.000	0.000	0.000	0.000	0.000	0.000
244	B	259	LYS	1	0.915	0.961	67.043	0.008	0.008	0.000	0.000	0.000	0.000
245	B	260	LYS	1	0.922	0.961	68.513	0.009	0.009	0.000	0.000	0.000	0.000
246	B	261	TRP	0	0.006	0.006	69.892	0.000	0.000	0.000	0.000	0.000	0.000
247	B	262	ILE	0	0.020	0.007	70.897	0.000	0.000	0.000	0.000	0.000	0.000
248	B	263	GLU	-1	-0.972	-0.997	72.388	-0.008	-0.008	0.000	0.000	0.000	0.000
249	B	264	ASP	-1	-0.884	-0.940	73.807	-0.008	-0.008	0.000	0.000	0.000	0.000
250	B	265	ASN	0	-0.072	-0.041	74.882	0.000	0.000	0.000	0.000	0.000	0.000
251	B	266	LYS	1	0.907	0.970	75.530	0.009	0.009	0.000	0.000	0.000	0.000
252	B	267	ASP	-1	-0.895	-0.952	78.954	-0.009	-0.009	0.000	0.000	0.000	0.000
253	B	268	GLU	-1	-0.970	-0.974	78.467	-0.011	-0.011	0.000	0.000	0.000	0.000
254	B	269	LEU	0	-0.149	-0.071	74.849	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	270	GLU	-1	-0.892	-0.949	79.000	-0.013	-0.013	0.000	0.000	0.000	0.000
256	B	271	ASP	-1	-0.845	-0.927	79.523	-0.009	-0.009	0.000	0.000	0.000	0.000
257	B	272	GLY	0	-0.049	-0.021	78.239	0.000	0.000	0.000	0.000	0.000	0.000
258	B	273	LYS	1	0.887	0.923	76.207	0.013	0.013	0.000	0.000	0.000	0.000
259	B	274	GLY	0	0.017	0.009	73.667	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	275	ASP	-1	-0.917	-0.964	72.421	-0.009	-0.009	0.000	0.000	0.000	0.000
261	B	276	GLU	-1	-0.909	-0.956	71.583	-0.014	-0.014	0.000	0.000	0.000	0.000
262	B	277	LEU	0	0.027	0.033	68.961	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	278	VAL	0	0.070	0.032	67.267	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	279	LYS	1	0.946	1.018	66.526	0.009	0.009	0.000	0.000	0.000	0.000
265	B	280	THR	0	-0.008	-0.007	66.165	0.000	0.000	0.000	0.000	0.000	0.000
266	B	281	LEU	0	0.023	-0.003	63.243	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	282	THR	0	-0.071	-0.078	62.121	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	283	LYS	1	0.887	0.951	61.296	0.016	0.016	0.000	0.000	0.000	0.000
269	B	284	GLN	0	0.007	-0.008	60.756	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	285	LEU	0	0.048	0.025	55.938	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	286	ALA	0	-0.049	-0.016	56.405	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	287	ASP	-1	-0.826	-0.922	55.979	-0.019	-0.019	0.000	0.000	0.000	0.000
273	B	288	ALA	0	-0.044	-0.022	54.513	-0.002	-0.002	0.000	0.000	0.000	0.000
274	B	289	ILE	0	-0.036	-0.033	51.711	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	290	GLU	-1	-0.836	-0.918	51.015	-0.019	-0.019	0.000	0.000	0.000	0.000
276	B	291	LEU	0	-0.027	-0.017	50.753	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	292	ALA	0	0.006	0.017	48.604	-0.002	-0.002	0.000	0.000	0.000	0.000
278	B	293	LYS	1	0.853	0.937	46.466	0.016	0.016	0.000	0.000	0.000	0.000
279	B	294	LYS	1	0.890	0.921	46.253	0.023	0.023	0.000	0.000	0.000	0.000
280	B	295	SER	0	-0.029	0.007	45.771	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	296	SER	0	0.024	0.010	43.895	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	297	ALA	0	0.019	0.001	42.243	-0.003	-0.003	0.000	0.000	0.000	0.000
283	B	298	LEU	0	0.007	-0.002	41.422	-0.003	-0.003	0.000	0.000	0.000	0.000
284	B	299	ARG	1	0.906	0.973	39.299	0.045	0.045	0.000	0.000	0.000	0.000
285	B	300	ALA	0	-0.021	-0.005	37.723	-0.003	-0.003	0.000	0.000	0.000	0.000
286	B	301	GLN	0	-0.013	-0.009	36.313	-0.003	-0.003	0.000	0.000	0.000	0.000
287	B	302	GLY	0	0.009	0.004	35.705	-0.002	-0.002	0.000	0.000	0.000	0.000
288	B	303	ALA	0	0.034	0.015	33.542	0.001	0.001	0.000	0.000	0.000	0.000
289	B	304	GLN	0	-0.045	-0.018	31.550	-0.013	-0.013	0.000	0.000	0.000	0.000
290	B	305	ILE	0	0.020	0.007	25.553	0.005	0.005	0.000	0.000	0.000	0.000
291	B	306	ASP	-1	-0.826	-0.888	25.814	-0.133	-0.133	0.000	0.000	0.000	0.000
292	B	307	SER	0	0.022	-0.028	22.499	-0.002	-0.002	0.000	0.000	0.000	0.000
293	B	308	ILE	0	0.024	0.008	17.952	-0.008	-0.008	0.000	0.000	0.000	0.000
294	B	309	PHE	0	-0.021	0.006	20.463	0.010	0.010	0.000	0.000	0.000	0.000
295	B	310	SER	0	0.033	0.013	21.860	0.017	0.017	0.000	0.000	0.000	0.000
296	B	311	SER	0	0.014	0.034	17.569	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	312	TYR	0	0.008	-0.041	14.616	0.018	0.018	0.000	0.000	0.000	0.000
298	B	313	TYR	0	-0.074	-0.034	18.237	0.034	0.034	0.000	0.000	0.000	0.000
299	B	314	TRP	0	-0.002	-0.022	19.086	0.019	0.019	0.000	0.000	0.000	0.000
300	B	315	ALA	0	-0.014	-0.008	14.278	0.021	0.021	0.000	0.000	0.000	0.000
301	B	316	TRP	0	-0.030	-0.036	15.843	0.040	0.040	0.000	0.000	0.000	0.000
302	B	317	LYS	1	0.898	0.965	17.730	0.009	0.009	0.000	0.000	0.000	0.000
303	B	318	ALA	0	-0.033	-0.014	16.184	0.021	0.021	0.000	0.000	0.000	0.000
304	B	319	GLY	0	-0.080	-0.042	15.796	0.032	0.032	0.000	0.000	0.000	0.000
305	B	320	ILE	0	-0.028	-0.010	10.688	0.098	0.098	0.000	0.000	0.000	0.000
306	B	321	THR	0	0.015	0.003	11.020	0.027	0.027	0.000	0.000	0.000	0.000
307	B	322	PRO	0	0.052	0.001	9.762	0.038	0.038	0.000	0.000	0.000	0.000
308	B	323	VAL	0	0.029	0.026	6.774	-0.225	-0.225	0.000	0.000	0.000	0.000
309	B	324	THR	0	-0.004	0.007	5.548	0.828	0.828	0.000	0.000	0.000	0.000
310	B	325	PHE	0	0.034	0.016	7.056	-0.324	-0.324	0.000	0.000	0.000	0.000
311	B	326	PRO	0	0.043	0.010	3.216	-0.226	0.054	0.011	-0.079	-0.212	0.000
312	B	327	THR	0	0.000	-0.003	4.043	-0.600	-0.407	0.000	-0.024	-0.169	0.000
313	B	328	LEU	0	-0.038	-0.011	5.705	0.064	0.064	0.000	0.000	0.000	0.000
314	B	329	SER	0	0.004	0.007	7.585	-0.123	-0.123	0.000	0.000	0.000	0.000
315	B	330	GLN	0	0.023	0.013	6.073	-0.244	-0.244	0.000	0.000	0.000	0.000
316	B	331	PHE	0	-0.035	-0.026	8.174	0.222	0.222	0.000	0.000	0.000	0.000
317	B	332	LEU	0	-0.034	-0.029	10.800	0.112	0.112	0.000	0.000	0.000	0.000
318	B	333	PHE	0	0.049	0.031	10.969	0.069	0.069	0.000	0.000	0.000	0.000
319	B	334	GLU	-1	-0.822	-0.911	10.940	-1.068	-1.068	0.000	0.000	0.000	0.000
320	B	335	MET	0	-0.111	-0.044	13.791	0.138	0.138	0.000	0.000	0.000	0.000
321	B	336	GLY	0	0.052	0.034	16.357	0.072	0.072	0.000	0.000	0.000	0.000
322	B	337	GLN	0	0.018	0.028	14.168	0.052	0.052	0.000	0.000	0.000	0.000
323	B	338	GLY	0	-0.007	-0.009	18.464	0.033	0.033	0.000	0.000	0.000	0.000
324	B	339	PRO	0	0.025	0.036	21.199	-0.008	-0.008	0.000	0.000	0.000	0.000
325	B	340	ARG	1	0.823	0.889	16.410	0.568	0.568	0.000	0.000	0.000	0.000
326	B	341	GLY	0	0.051	0.008	20.042	0.013	0.013	0.000	0.000	0.000	0.000
327	B	342	GLY	0	0.069	0.044	21.032	0.021	0.021	0.000	0.000	0.000	0.000
328	B	343	LYS	1	1.017	0.995	22.738	0.146	0.146	0.000	0.000	0.000	0.000
329	B	344	LYS	1	0.883	0.945	20.984	0.284	0.284	0.000	0.000	0.000	0.000
330	B	345	MET	0	0.042	0.051	17.544	-0.010	-0.010	0.000	0.000	0.000	0.000
331	B	346	ILE	0	0.086	0.031	18.343	0.004	0.004	0.000	0.000	0.000	0.000
332	B	347	LYS	1	0.935	0.975	20.444	0.139	0.139	0.000	0.000	0.000	0.000
333	B	348	ALA	0	0.009	0.000	15.620	0.019	0.019	0.000	0.000	0.000	0.000
334	B	349	LEU	0	-0.017	0.000	14.607	0.014	0.014	0.000	0.000	0.000	0.000
335	B	350	THR	0	-0.065	-0.047	16.718	0.057	0.057	0.000	0.000	0.000	0.000
336	B	351	ASN	0	-0.032	-0.023	17.271	0.052	0.052	0.000	0.000	0.000	0.000
337	B	352	THR	0	-0.027	0.019	11.463	0.034	0.034	0.000	0.000	0.000	0.000
338	B	353	PRO	0	0.048	0.022	10.675	0.035	0.035	0.000	0.000	0.000	0.000
339	B	354	LEU	0	-0.040	-0.006	7.585	0.105	0.105	0.000	0.000	0.000	0.000
340	B	355	LYS	1	0.994	0.969	12.046	-0.529	-0.529	0.000	0.000	0.000	0.000
341	B	356	TRP	0	0.006	0.005	8.840	-0.111	-0.111	0.000	0.000	0.000	0.000
342	B	357	GLY	0	0.035	0.031	14.020	-0.062	-0.062	0.000	0.000	0.000	0.000
343	B	358	LYS	1	0.986	0.974	15.078	-0.079	-0.079	0.000	0.000	0.000	0.000
344	B	359	LYS	1	0.950	0.982	17.329	-0.202	-0.202	0.000	0.000	0.000	0.000
345	B	360	ILE	0	0.036	0.024	15.672	-0.010	-0.010	0.000	0.000	0.000	0.000
346	B	361	ILE	0	-0.022	-0.005	18.695	-0.011	-0.011	0.000	0.000	0.000	0.000
347	B	362	SER	0	-0.054	-0.027	21.166	0.003	0.003	0.000	0.000	0.000	0.000
348	B	363	LEU	0	-0.068	-0.026	20.122	0.008	0.008	0.000	0.000	0.000	0.000
349	B	364	PHE	0	-0.015	-0.028	20.203	-0.014	-0.014	0.000	0.000	0.000	0.000
350	B	365	ALA	0	-0.019	-0.028	25.024	0.010	0.010	0.000	0.000	0.000	0.000
351	B	366	GLU	-1	-0.919	-0.948	28.661	-0.038	-0.038	0.000	0.000	0.000	0.000
352	B	367	ASP	-1	-0.964	-1.005	30.327	-0.090	-0.090	0.000	0.000	0.000	0.000
353	B	368	ASP	-1	-0.944	-0.958	32.833	-0.039	-0.039	0.000	0.000	0.000	0.000
354	B	369	PHE	0	-0.084	-0.040	34.011	0.003	0.003	0.000	0.000	0.000	0.000
355	B	370	ASN	0	0.031	0.006	36.178	-0.002	-0.002	0.000	0.000	0.000	0.000
356	B	371	GLY	0	0.005	0.020	39.047	0.001	0.001	0.000	0.000	0.000	0.000
357	B	372	ASN	0	0.019	0.007	38.366	-0.005	-0.005	0.000	0.000	0.000	0.000
358	B	373	LYS	1	0.939	0.984	31.909	0.075	0.075	0.000	0.000	0.000	0.000
359	B	374	LEU	0	-0.077	-0.028	33.637	-0.006	-0.006	0.000	0.000	0.000	0.000
360	B	375	TYR	0	-0.040	-0.037	35.245	0.001	0.001	0.000	0.000	0.000	0.000
361	B	376	MET	0	0.081	0.056	30.193	0.003	0.003	0.000	0.000	0.000	0.000
362	B	377	HIS	0	0.040	0.012	29.839	-0.006	-0.006	0.000	0.000	0.000	0.000
363	B	378	PRO	0	-0.013	-0.011	29.088	-0.005	-0.005	0.000	0.000	0.000	0.000
364	B	379	GLY	0	-0.001	-0.001	26.041	-0.012	-0.012	0.000	0.000	0.000	0.000
365	B	380	VAL	0	0.002	0.003	25.885	0.008	0.008	0.000	0.000	0.000	0.000
366	B	381	LEU	0	-0.029	-0.004	19.714	-0.013	-0.013	0.000	0.000	0.000	0.000
367	B	382	THR	0	0.093	0.039	24.257	0.006	0.006	0.000	0.000	0.000	0.000
368	B	383	ALA	0	0.059	0.019	22.695	-0.015	-0.015	0.000	0.000	0.000	0.000
369	B	384	GLY	0	0.060	0.035	22.672	-0.022	-0.022	0.000	0.000	0.000	0.000
370	B	385	ARG	1	0.923	1.028	23.818	0.087	0.087	0.000	0.000	0.000	0.000
371	B	386	MET	0	0.047	0.033	16.386	-0.001	-0.001	0.000	0.000	0.000	0.000
372	B	387	SER	0	-0.046	-0.075	18.904	-0.035	-0.035	0.000	0.000	0.000	0.000
373	B	388	GLU	-1	-0.857	-0.907	21.099	-0.209	-0.209	0.000	0.000	0.000	0.000
374	B	389	MET	0	0.022	0.014	15.029	-0.004	-0.004	0.000	0.000	0.000	0.000
375	B	390	GLY	0	-0.015	-0.013	15.975	-0.056	-0.056	0.000	0.000	0.000	0.000
376	B	391	ALA	0	0.000	0.002	16.657	-0.054	-0.054	0.000	0.000	0.000	0.000
377	B	392	CYS	0	-0.120	-0.037	17.390	0.010	0.010	0.000	0.000	0.000	0.000
378	B	393	PHE	0	0.010	-0.040	12.129	-0.010	-0.010	0.000	0.000	0.000	0.000
379	B	394	GLY	0	-0.020	-0.002	11.978	-0.174	-0.174	0.000	0.000	0.000	0.000
380	B	395	VAL	0	0.039	0.017	13.570	0.024	0.024	0.000	0.000	0.000	0.000
381	B	396	VAL	0	0.013	-0.009	11.551	-0.010	-0.010	0.000	0.000	0.000	0.000
382	B	397	PRO	0	-0.003	0.022	8.159	0.008	0.008	0.000	0.000	0.000	0.000
383	B	398	VAL	0	0.008	-0.010	6.360	-0.276	-0.276	0.000	0.000	0.000	0.000
384	B	399	SER	0	-0.029	-0.019	2.505	-1.099	0.761	0.526	-0.958	-1.428	-0.005
385	B	400	ASN	0	-0.033	-0.017	3.558	-1.194	-0.461	0.011	-0.192	-0.552	-0.001
386	B	401	PRO	0	0.069	0.038	6.008	0.390	0.390	0.000	0.000	0.000	0.000
387	B	402	GLU	-1	-0.914	-0.962	9.421	-0.529	-0.529	0.000	0.000	0.000	0.000
388	B	403	ASP	-1	-0.895	-0.938	9.092	-1.495	-1.495	0.000	0.000	0.000	0.000
389	B	404	ALA	0	-0.024	-0.032	11.451	0.091	0.091	0.000	0.000	0.000	0.000
390	B	405	VAL	0	-0.016	0.006	13.963	0.086	0.086	0.000	0.000	0.000	0.000
391	B	406	LEU	0	-0.056	-0.025	13.108	0.071	0.071	0.000	0.000	0.000	0.000
392	B	407	GLY	0	-0.016	0.006	16.483	0.065	0.065	0.000	0.000	0.000	0.000
393	B	408	SER	0	-0.041	-0.040	15.568	-0.016	-0.016	0.000	0.000	0.000	0.000
394	B	409	GLY	0	-0.031	-0.008	17.719	0.035	0.035	0.000	0.000	0.000	0.000
395	B	410	HIS	0	-0.032	-0.007	16.268	0.071	0.071	0.000	0.000	0.000	0.000
396	B	411	SER	0	0.059	0.000	21.543	0.013	0.013	0.000	0.000	0.000	0.000
397	B	412	LYS	1	0.886	0.943	23.373	0.200	0.200	0.000	0.000	0.000	0.000
398	B	413	SER	0	0.011	0.005	21.780	0.002	0.002	0.000	0.000	0.000	0.000
399	B	414	LEU	0	0.033	0.020	24.320	0.005	0.005	0.000	0.000	0.000	0.000
400	B	415	LEU	0	-0.058	-0.029	27.781	0.011	0.011	0.000	0.000	0.000	0.000
401	B	416	ASN	0	-0.044	-0.025	24.831	0.030	0.030	0.000	0.000	0.000	0.000
402	B	417	TYR	0	0.001	-0.002	27.833	0.001	0.001	0.000	0.000	0.000	0.000
403	B	418	LYS	1	0.899	0.967	30.394	0.169	0.169	0.000	0.000	0.000	0.000
404	B	419	ILE	0	-0.022	-0.021	33.388	0.002	0.002	0.000	0.000	0.000	0.000
405	B	420	ASP	-1	-0.856	-0.937	36.455	-0.130	-0.130	0.000	0.000	0.000	0.000
406	B	421	THR	0	0.029	0.000	38.963	-0.002	-0.002	0.000	0.000	0.000	0.000
407	B	422	ASN	0	-0.001	0.001	37.503	0.000	0.000	0.000	0.000	0.000	0.000
408	B	423	ALA	0	0.022	0.027	35.779	-0.001	-0.001	0.000	0.000	0.000	0.000
409	B	424	GLY	0	-0.005	-0.014	37.652	-0.005	-0.005	0.000	0.000	0.000	0.000
410	B	425	ASN	0	-0.028	-0.025	37.235	-0.008	-0.008	0.000	0.000	0.000	0.000
411	B	426	PRO	0	0.020	0.002	32.917	0.001	0.001	0.000	0.000	0.000	0.000
412	B	427	CYS	0	0.006	0.014	32.641	-0.004	-0.004	0.000	0.000	0.000	0.000
413	B	428	ALA	0	-0.003	-0.009	33.775	-0.001	-0.001	0.000	0.000	0.000	0.000
414	B	429	LYS	1	0.898	0.966	35.893	0.142	0.142	0.000	0.000	0.000	0.000
415	B	430	GLU	-1	-0.794	-0.919	30.811	-0.193	-0.193	0.000	0.000	0.000	0.000
416	B	431	ILE	0	-0.059	-0.021	33.611	0.001	0.001	0.000	0.000	0.000	0.000
417	B	432	VAL	0	0.028	0.010	34.815	0.004	0.004	0.000	0.000	0.000	0.000
418	B	433	GLN	0	0.048	0.038	34.622	0.005	0.005	0.000	0.000	0.000	0.000
419	B	434	LEU	0	0.003	-0.010	30.223	0.000	0.000	0.000	0.000	0.000	0.000
420	B	435	PHE	0	-0.023	-0.016	34.204	0.003	0.003	0.000	0.000	0.000	0.000
421	B	436	ARG	1	0.817	0.905	37.398	0.124	0.124	0.000	0.000	0.000	0.000
422	B	437	ILE	0	0.019	-0.003	33.542	0.003	0.003	0.000	0.000	0.000	0.000
423	B	438	GLN	0	0.002	-0.003	34.196	0.003	0.003	0.000	0.000	0.000	0.000
424	B	439	LYS	1	0.896	0.949	36.870	0.104	0.104	0.000	0.000	0.000	0.000
425	B	440	ALA	0	-0.032	0.004	39.094	0.005	0.005	0.000	0.000	0.000	0.000
426	B	441	GLY	0	0.000	0.004	38.705	0.003	0.003	0.000	0.000	0.000	0.000
427	B	442	PHE	0	-0.070	-0.047	34.382	-0.001	-0.001	0.000	0.000	0.000	0.000
428	B	443	ASP	-1	-0.900	-0.937	39.939	-0.075	-0.075	0.000	0.000	0.000	0.000
429	B	444	LEU	0	-0.019	-0.022	38.222	0.000	0.000	0.000	0.000	0.000	0.000
430	B	445	ASP	-1	-0.881	-0.937	41.139	-0.075	-0.075	0.000	0.000	0.000	0.000
431	B	446	SER	0	0.027	0.014	43.552	0.002	0.002	0.000	0.000	0.000	0.000
432	B	447	MET	0	-0.008	0.010	35.302	-0.001	-0.001	0.000	0.000	0.000	0.000
433	B	448	ASP	-1	-0.853	-0.922	36.595	-0.071	-0.071	0.000	0.000	0.000	0.000
434	B	449	ILE	0	-0.100	-0.061	32.633	0.000	0.000	0.000	0.000	0.000	0.000
435	B	450	VAL	0	0.082	0.056	35.501	-0.005	-0.005	0.000	0.000	0.000	0.000
436	B	451	ALA	0	-0.036	-0.028	30.717	-0.001	-0.001	0.000	0.000	0.000	0.000
437	B	452	SER	0	0.064	0.020	32.545	-0.002	-0.002	0.000	0.000	0.000	0.000
438	B	453	GLH	0	-0.018	-0.046	34.302	0.000	0.000	0.000	0.000	0.000	0.000
439	B	454	HIS	0	-0.025	-0.016	31.419	-0.002	-0.002	0.000	0.000	0.000	0.000
440	B	455	LEU	0	0.018	-0.004	28.649	0.000	0.000	0.000	0.000	0.000	0.000
441	B	456	LEU	0	0.045	0.031	32.718	-0.001	-0.001	0.000	0.000	0.000	0.000
442	B	457	HIS	0	-0.006	-0.007	35.621	0.001	0.001	0.000	0.000	0.000	0.000
443	B	458	GLN	0	-0.001	-0.016	29.677	-0.006	-0.006	0.000	0.000	0.000	0.000
444	B	459	SER	0	0.035	0.027	34.093	0.001	0.001	0.000	0.000	0.000	0.000
445	B	460	LEU	0	-0.006	-0.006	35.154	0.003	0.003	0.000	0.000	0.000	0.000
446	B	461	VAL	0	-0.056	-0.024	35.837	0.006	0.006	0.000	0.000	0.000	0.000
447	B	462	GLY	0	-0.005	0.000	36.332	0.005	0.005	0.000	0.000	0.000	0.000
448	B	463	LYS	1	0.889	0.956	29.216	0.142	0.142	0.000	0.000	0.000	0.000
449	B	464	ARG	1	0.885	0.963	31.577	0.123	0.123	0.000	0.000	0.000	0.000
450	B	465	CYS	0	0.051	0.031	25.543	-0.019	-0.019	0.000	0.000	0.000	0.000
451	B	466	HIS	0	0.002	0.006	20.649	0.039	0.039	0.000	0.000	0.000	0.000
452	B	467	PHE	0	0.023	0.013	18.743	0.012	0.012	0.000	0.000	0.000	0.000
453	B	468	GLN	0	0.020	0.004	24.716	0.015	0.015	0.000	0.000	0.000	0.000
454	B	469	ASN	0	-0.023	-0.012	28.435	0.006	0.006	0.000	0.000	0.000	0.000
455	B	470	ALA	0	0.058	0.016	30.143	0.004	0.004	0.000	0.000	0.000	0.000
456	B	471	TYR	0	-0.026	-0.001	33.372	0.008	0.008	0.000	0.000	0.000	0.000
457	B	472	LYS	1	0.880	0.941	34.726	0.059	0.059	0.000	0.000	0.000	0.000
458	B	473	VAL	0	0.009	0.024	36.735	0.002	0.002	0.000	0.000	0.000	0.000
459	B	474	LYS	1	0.961	1.007	38.949	0.053	0.053	0.000	0.000	0.000	0.000
460	B	475	GLY	0	0.080	0.071	42.402	-0.002	-0.002	0.000	0.000	0.000	0.000
461	B	476	ASN	0	-0.022	-0.022	43.033	-0.001	-0.001	0.000	0.000	0.000	0.000
462	B	477	ALA	0	0.033	0.003	41.238	-0.001	-0.001	0.000	0.000	0.000	0.000
463	B	478	THR	0	-0.006	0.000	42.558	-0.002	-0.002	0.000	0.000	0.000	0.000
464	B	479	ASN	0	-0.053	0.001	45.379	0.007	0.007	0.000	0.000	0.000	0.000
465	B	480	VAL	0	0.025	0.011	47.181	-0.001	-0.001	0.000	0.000	0.000	0.000
466	B	481	GLU	-1	-0.912	-0.946	45.212	-0.085	-0.085	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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