FMO DATABASE

FMODB ID: QYRYY

Calculation Name: 4B3K-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B3K

Chain ID: E

ChEMBL ID:

UniProt ID: Q99YP9

Base Structure: X-ray

Registration Date: 2023-09-20

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	461
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9681426.075069
FMO2-HF: Nuclear repulsion	9497093.076558
FMO2-HF: Total energy	-184332.998511
FMO2-MP2: Total energy	-184880.509672

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(E:2:LEU)

Summations of interaction energy for fragment #1(E:2:LEU)

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.
-17.109	-11.921	17.308	-6.496	-16	-0.055

Interaction energy analysis for fragmet #1(E:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.036

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	E	4	PHE	0	0.026	0.017	3.751	-3.220	-0.863	-0.011	-1.002	-1.345	-0.001
4	E	5	PRO	0	0.053	0.025	6.113	0.571	0.571	0.000	0.000	0.000	0.000
5	E	6	LYS	1	0.946	0.985	9.751	0.076	0.076	0.000	0.000	0.000	0.000
6	E	7	GLU	-1	-0.942	-0.978	12.745	-0.187	-0.187	0.000	0.000	0.000	0.000
7	E	8	PHE	0	-0.043	-0.001	9.186	-0.077	-0.077	0.000	0.000	0.000	0.000
8	E	9	TRP	0	-0.047	-0.019	12.220	0.060	0.060	0.000	0.000	0.000	0.000
9	E	10	TRP	0	0.035	0.016	6.925	-0.103	-0.103	0.000	0.000	0.000	0.000
10	E	11	GLY	0	0.024	0.053	13.858	0.067	0.067	0.000	0.000	0.000	0.000
11	E	12	GLY	0	-0.009	0.006	16.127	-0.041	-0.041	0.000	0.000	0.000	0.000
12	E	13	ALA	0	0.021	0.013	18.866	0.006	0.006	0.000	0.000	0.000	0.000
13	E	14	THR	0	-0.035	-0.026	21.482	0.012	0.012	0.000	0.000	0.000	0.000
14	E	15	SER	0	0.013	0.001	25.014	-0.004	-0.004	0.000	0.000	0.000	0.000
15	E	16	GLY	0	0.026	0.024	28.526	0.007	0.007	0.000	0.000	0.000	0.000
16	E	17	PRO	0	-0.038	-0.030	31.519	0.007	0.007	0.000	0.000	0.000	0.000
17	E	18	GLN	0	-0.015	-0.007	26.896	-0.002	-0.002	0.000	0.000	0.000	0.000
18	E	19	SER	0	0.004	-0.013	28.699	0.003	0.003	0.000	0.000	0.000	0.000
19	E	20	GLU	-1	-0.787	-0.879	30.774	-0.079	-0.079	0.000	0.000	0.000	0.000
20	E	21	GLY	0	0.071	0.046	34.004	0.006	0.006	0.000	0.000	0.000	0.000
21	E	22	ARG	1	0.808	0.903	36.985	0.056	0.056	0.000	0.000	0.000	0.000
22	E	23	PHE	0	0.010	-0.002	38.101	0.003	0.003	0.000	0.000	0.000	0.000
23	E	24	ALA	0	-0.015	-0.014	41.095	-0.003	-0.003	0.000	0.000	0.000	0.000
24	E	25	LYS	1	0.712	0.874	37.815	0.075	0.075	0.000	0.000	0.000	0.000
25	E	26	GLN	0	0.014	0.041	42.444	0.002	0.002	0.000	0.000	0.000	0.000
26	E	27	HIS	0	0.003	0.016	43.267	0.002	0.002	0.000	0.000	0.000	0.000
27	E	28	ARG	1	0.855	0.916	42.300	0.055	0.055	0.000	0.000	0.000	0.000
28	E	29	ASN	0	0.045	0.032	37.058	0.001	0.001	0.000	0.000	0.000	0.000
29	E	30	LEU	0	0.019	0.007	38.167	0.003	0.003	0.000	0.000	0.000	0.000
30	E	31	PHE	0	0.065	0.018	33.697	0.003	0.003	0.000	0.000	0.000	0.000
31	E	32	ASP	-1	-0.816	-0.887	38.171	-0.073	-0.073	0.000	0.000	0.000	0.000
32	E	33	TYR	0	-0.016	-0.040	40.481	0.003	0.003	0.000	0.000	0.000	0.000
33	E	34	TRP	0	-0.036	-0.014	37.052	-0.001	-0.001	0.000	0.000	0.000	0.000
34	E	35	TYR	0	-0.069	-0.085	39.870	0.003	0.003	0.000	0.000	0.000	0.000
35	E	36	GLU	-1	-0.829	-0.916	41.788	-0.051	-0.051	0.000	0.000	0.000	0.000
36	E	37	GLU	-1	-0.961	-0.969	45.147	-0.049	-0.049	0.000	0.000	0.000	0.000
37	E	38	GLU	-1	-0.937	-0.969	43.887	-0.060	-0.060	0.000	0.000	0.000	0.000
38	E	39	PRO	0	0.029	0.006	42.463	-0.003	-0.003	0.000	0.000	0.000	0.000
39	E	40	ASP	-1	-0.976	-0.996	41.615	-0.057	-0.057	0.000	0.000	0.000	0.000
40	E	41	LEU	0	-0.015	0.008	39.840	-0.002	-0.002	0.000	0.000	0.000	0.000
41	E	42	PHE	0	-0.058	-0.023	36.479	-0.008	-0.008	0.000	0.000	0.000	0.000
42	E	43	TYR	0	0.031	0.002	34.579	0.003	0.003	0.000	0.000	0.000	0.000
43	E	44	ASP	-1	-0.933	-0.978	36.595	-0.052	-0.052	0.000	0.000	0.000	0.000
44	E	45	TYR	0	-0.020	0.002	38.839	0.004	0.004	0.000	0.000	0.000	0.000
45	E	46	VAL	0	-0.035	0.045	36.081	0.002	0.002	0.000	0.000	0.000	0.000
46	E	47	GLY	0	0.066	0.033	37.181	-0.005	-0.005	0.000	0.000	0.000	0.000
47	E	48	PRO	0	-0.013	-0.013	36.132	0.000	0.000	0.000	0.000	0.000	0.000
48	E	49	ASP	-1	-0.891	-0.960	37.187	-0.056	-0.056	0.000	0.000	0.000	0.000
49	E	50	THR	0	-0.026	-0.013	36.220	0.004	0.004	0.000	0.000	0.000	0.000
50	E	51	ALA	0	0.009	0.019	32.867	-0.002	-0.002	0.000	0.000	0.000	0.000
51	E	52	SER	0	-0.001	-0.008	29.377	0.005	0.005	0.000	0.000	0.000	0.000
52	E	53	ASP	-1	-0.811	-0.897	32.246	-0.044	-0.044	0.000	0.000	0.000	0.000
53	E	54	ALA	0	-0.002	0.014	30.591	0.004	0.004	0.000	0.000	0.000	0.000
54	E	55	TYR	0	0.018	0.032	32.441	0.000	0.000	0.000	0.000	0.000	0.000
55	E	56	HIS	1	0.876	0.916	35.828	0.045	0.045	0.000	0.000	0.000	0.000
56	E	57	GLN	0	0.049	0.010	32.126	0.000	0.000	0.000	0.000	0.000	0.000
57	E	58	ILE	0	0.068	0.050	28.604	0.000	0.000	0.000	0.000	0.000	0.000
58	E	59	GLU	-1	-0.778	-0.868	29.841	-0.048	-0.048	0.000	0.000	0.000	0.000
59	E	60	SER	0	-0.036	-0.027	29.884	0.002	0.002	0.000	0.000	0.000	0.000
60	E	61	ASP	-1	-0.849	-0.925	27.061	-0.063	-0.063	0.000	0.000	0.000	0.000
61	E	62	LEU	0	-0.004	-0.009	24.673	-0.001	-0.001	0.000	0.000	0.000	0.000
62	E	63	THR	0	0.003	0.018	24.814	0.001	0.001	0.000	0.000	0.000	0.000
63	E	64	LEU	0	-0.005	0.005	23.853	0.009	0.009	0.000	0.000	0.000	0.000
64	E	65	LEU	0	0.019	-0.007	20.988	0.005	0.005	0.000	0.000	0.000	0.000
65	E	66	ALA	0	0.063	0.056	20.188	-0.004	-0.004	0.000	0.000	0.000	0.000
66	E	67	SER	0	-0.121	-0.056	20.388	0.020	0.020	0.000	0.000	0.000	0.000
67	E	68	LEU	0	-0.077	-0.071	18.693	0.029	0.029	0.000	0.000	0.000	0.000
68	E	69	GLY	0	-0.057	-0.021	15.692	-0.013	-0.013	0.000	0.000	0.000	0.000
69	E	70	HIS	0	-0.054	-0.008	16.040	-0.042	-0.042	0.000	0.000	0.000	0.000
70	E	71	ASN	0	0.106	0.051	14.236	-0.001	-0.001	0.000	0.000	0.000	0.000
71	E	72	SER	0	-0.050	-0.077	16.953	-0.015	-0.015	0.000	0.000	0.000	0.000
72	E	73	TYR	0	0.049	0.004	19.430	-0.001	-0.001	0.000	0.000	0.000	0.000
73	E	74	ARG	1	0.829	0.943	21.278	0.241	0.241	0.000	0.000	0.000	0.000
74	E	75	THR	0	0.021	0.007	22.892	0.001	0.001	0.000	0.000	0.000	0.000
75	E	76	SER	0	0.008	0.007	26.358	-0.008	-0.008	0.000	0.000	0.000	0.000
76	E	77	ILE	0	0.012	0.019	29.573	0.008	0.008	0.000	0.000	0.000	0.000
77	E	78	GLN	0	0.028	0.008	33.078	-0.002	-0.002	0.000	0.000	0.000	0.000
78	E	79	TRP	0	0.073	0.031	35.574	0.004	0.004	0.000	0.000	0.000	0.000
79	E	80	THR	0	-0.018	-0.014	38.290	0.005	0.005	0.000	0.000	0.000	0.000
80	E	81	ARG	1	0.811	0.901	37.002	0.072	0.072	0.000	0.000	0.000	0.000
81	E	82	LEU	0	0.001	0.009	37.666	0.004	0.004	0.000	0.000	0.000	0.000
82	E	83	ILE	0	-0.006	0.018	40.480	0.003	0.003	0.000	0.000	0.000	0.000
83	E	84	ASP	-1	-0.965	-0.985	43.182	-0.048	-0.048	0.000	0.000	0.000	0.000
84	E	85	ASP	-1	-0.810	-0.905	46.806	-0.053	-0.053	0.000	0.000	0.000	0.000
85	E	86	PHE	0	-0.024	-0.063	43.078	-0.002	-0.002	0.000	0.000	0.000	0.000
86	E	87	GLU	-1	-0.833	-0.911	46.098	-0.062	-0.062	0.000	0.000	0.000	0.000
87	E	88	GLN	0	-0.063	-0.028	48.802	-0.001	-0.001	0.000	0.000	0.000	0.000
88	E	89	ALA	0	-0.047	-0.020	43.691	-0.001	-0.001	0.000	0.000	0.000	0.000
89	E	90	THR	0	0.021	0.013	45.434	0.000	0.000	0.000	0.000	0.000	0.000
90	E	91	ILE	0	0.029	0.011	42.707	-0.002	-0.002	0.000	0.000	0.000	0.000
91	E	92	ASN	0	0.027	0.009	43.855	0.004	0.004	0.000	0.000	0.000	0.000
92	E	93	PRO	0	-0.003	-0.034	43.449	-0.002	-0.002	0.000	0.000	0.000	0.000
93	E	94	ASP	-1	-0.881	-0.932	43.430	-0.041	-0.041	0.000	0.000	0.000	0.000
94	E	95	GLY	0	-0.061	-0.032	39.864	-0.002	-0.002	0.000	0.000	0.000	0.000
95	E	96	LEU	0	-0.017	-0.004	38.522	-0.004	-0.004	0.000	0.000	0.000	0.000
96	E	97	ALA	0	0.002	0.001	38.823	-0.001	-0.001	0.000	0.000	0.000	0.000
97	E	98	TYR	0	-0.110	-0.081	33.549	-0.001	-0.001	0.000	0.000	0.000	0.000
98	E	99	TYR	0	0.031	0.000	32.718	-0.002	-0.002	0.000	0.000	0.000	0.000
99	E	100	ASN	0	0.074	0.038	33.553	-0.009	-0.009	0.000	0.000	0.000	0.000
100	E	101	ARG	1	0.763	0.864	34.695	0.049	0.049	0.000	0.000	0.000	0.000
101	E	102	VAL	0	-0.053	-0.009	29.431	0.000	0.000	0.000	0.000	0.000	0.000
102	E	103	ILE	0	0.025	0.000	29.499	-0.004	-0.004	0.000	0.000	0.000	0.000
103	E	104	ASP	-1	-0.847	-0.907	29.664	-0.055	-0.055	0.000	0.000	0.000	0.000
104	E	105	ALA	0	-0.012	-0.003	30.452	0.005	0.005	0.000	0.000	0.000	0.000
105	E	106	CYS	0	-0.027	-0.010	26.125	-0.003	-0.003	0.000	0.000	0.000	0.000
106	E	107	LEU	0	0.005	0.009	26.079	0.003	0.003	0.000	0.000	0.000	0.000
107	E	108	ALA	0	-0.040	-0.018	27.432	0.007	0.007	0.000	0.000	0.000	0.000
108	E	109	ASN	0	-0.071	-0.042	25.095	0.019	0.019	0.000	0.000	0.000	0.000
109	E	110	GLY	0	-0.016	-0.001	23.295	0.004	0.004	0.000	0.000	0.000	0.000
110	E	111	ILE	0	-0.081	-0.029	21.297	-0.014	-0.014	0.000	0.000	0.000	0.000
111	E	112	ARG	1	0.899	0.937	19.893	0.196	0.196	0.000	0.000	0.000	0.000
112	E	113	PRO	0	0.028	0.015	22.593	-0.013	-0.013	0.000	0.000	0.000	0.000
113	E	114	VAL	0	-0.032	-0.004	20.686	-0.008	-0.008	0.000	0.000	0.000	0.000
114	E	115	ILE	0	-0.007	-0.006	24.147	0.007	0.007	0.000	0.000	0.000	0.000
115	E	116	ASN	0	-0.018	-0.033	26.421	-0.007	-0.007	0.000	0.000	0.000	0.000
116	E	117	LEU	0	-0.016	-0.016	28.137	0.012	0.012	0.000	0.000	0.000	0.000
117	E	118	HIS	0	0.005	0.006	30.963	0.014	0.014	0.000	0.000	0.000	0.000
118	E	119	HIS	0	0.000	-0.008	25.408	-0.014	-0.014	0.000	0.000	0.000	0.000
119	E	120	PHE	0	0.000	-0.011	27.522	0.005	0.005	0.000	0.000	0.000	0.000
120	E	121	ASP	-1	-0.849	-0.938	32.980	-0.106	-0.106	0.000	0.000	0.000	0.000
121	E	122	LEU	0	0.046	0.027	35.796	0.004	0.004	0.000	0.000	0.000	0.000
122	E	123	PRO	0	0.009	0.001	38.667	0.002	0.002	0.000	0.000	0.000	0.000
123	E	124	ILE	0	-0.024	-0.007	41.917	0.000	0.000	0.000	0.000	0.000	0.000
124	E	125	ALA	0	0.007	0.005	44.160	0.001	0.001	0.000	0.000	0.000	0.000
125	E	126	LEU	0	0.043	0.021	43.316	0.001	0.001	0.000	0.000	0.000	0.000
126	E	127	TYR	0	0.016	0.010	43.433	0.000	0.000	0.000	0.000	0.000	0.000
127	E	128	GLN	0	-0.021	-0.008	45.310	0.002	0.002	0.000	0.000	0.000	0.000
128	E	129	ALA	0	-0.032	-0.006	48.884	0.002	0.002	0.000	0.000	0.000	0.000
129	E	130	TYR	0	-0.093	-0.085	46.747	0.001	0.001	0.000	0.000	0.000	0.000
130	E	131	GLY	0	0.047	0.032	46.300	-0.001	-0.001	0.000	0.000	0.000	0.000
131	E	132	GLY	0	0.017	-0.006	42.768	-0.004	-0.004	0.000	0.000	0.000	0.000
132	E	133	TRP	0	0.011	0.001	36.456	0.001	0.001	0.000	0.000	0.000	0.000
133	E	134	GLU	-1	-0.902	-0.961	40.960	-0.080	-0.080	0.000	0.000	0.000	0.000
134	E	135	SER	0	-0.054	-0.015	43.598	0.002	0.002	0.000	0.000	0.000	0.000
135	E	136	LYS	1	0.861	0.909	43.790	0.084	0.084	0.000	0.000	0.000	0.000
136	E	137	HIS	0	0.004	0.025	44.722	-0.002	-0.002	0.000	0.000	0.000	0.000
137	E	138	VAL	0	0.044	0.019	42.015	0.000	0.000	0.000	0.000	0.000	0.000
138	E	139	VAL	0	-0.024	-0.011	39.831	-0.003	-0.003	0.000	0.000	0.000	0.000
139	E	140	ASP	-1	-0.839	-0.927	41.211	-0.081	-0.081	0.000	0.000	0.000	0.000
140	E	141	LEU	0	-0.020	0.005	43.275	-0.001	-0.001	0.000	0.000	0.000	0.000
141	E	142	PHE	0	-0.035	-0.007	33.968	0.000	0.000	0.000	0.000	0.000	0.000
142	E	143	VAL	0	-0.009	0.000	38.884	-0.003	-0.003	0.000	0.000	0.000	0.000
143	E	144	ALA	0	-0.024	0.021	39.925	-0.001	-0.001	0.000	0.000	0.000	0.000
144	E	145	PHE	0	0.003	-0.011	35.798	0.001	0.001	0.000	0.000	0.000	0.000
145	E	146	SER	0	-0.059	-0.064	35.762	-0.001	-0.001	0.000	0.000	0.000	0.000
146	E	147	LYS	1	0.974	0.973	37.052	0.070	0.070	0.000	0.000	0.000	0.000
147	E	148	VAL	0	0.033	0.031	39.080	0.001	0.001	0.000	0.000	0.000	0.000
148	E	149	CYS	0	-0.031	-0.016	34.426	0.001	0.001	0.000	0.000	0.000	0.000
149	E	150	PHE	0	0.015	-0.009	32.253	-0.002	-0.002	0.000	0.000	0.000	0.000
150	E	151	GLU	-1	-0.955	-0.983	35.757	-0.064	-0.064	0.000	0.000	0.000	0.000
151	E	152	GLN	0	-0.039	-0.004	37.940	0.006	0.006	0.000	0.000	0.000	0.000
152	E	153	PHE	0	0.004	-0.002	33.044	0.002	0.002	0.000	0.000	0.000	0.000
153	E	154	GLY	0	-0.003	0.023	32.481	-0.004	-0.004	0.000	0.000	0.000	0.000
154	E	155	ASP	-1	-0.819	-0.882	32.778	-0.070	-0.070	0.000	0.000	0.000	0.000
155	E	156	ARG	1	0.742	0.834	30.886	0.067	0.067	0.000	0.000	0.000	0.000
156	E	157	VAL	0	-0.053	-0.015	27.678	-0.006	-0.006	0.000	0.000	0.000	0.000
157	E	158	LYS	1	0.809	0.881	26.095	0.096	0.096	0.000	0.000	0.000	0.000
158	E	159	ASP	-1	-0.829	-0.924	22.856	-0.225	-0.225	0.000	0.000	0.000	0.000
159	E	160	TRP	0	0.056	0.034	25.346	0.005	0.005	0.000	0.000	0.000	0.000
160	E	161	PHE	0	-0.013	-0.022	21.544	-0.017	-0.017	0.000	0.000	0.000	0.000
161	E	162	VAL	0	0.032	0.026	27.257	0.010	0.010	0.000	0.000	0.000	0.000
162	E	163	HIS	0	0.030	0.009	29.502	0.009	0.009	0.000	0.000	0.000	0.000
163	E	164	ASN	0	0.048	0.011	24.619	-0.030	-0.030	0.000	0.000	0.000	0.000
164	E	165	GLU	-1	-0.900	-0.962	23.311	-0.241	-0.241	0.000	0.000	0.000	0.000
165	E	166	PRO	0	0.022	0.009	27.018	0.012	0.012	0.000	0.000	0.000	0.000
166	E	167	MET	0	0.038	0.022	28.743	0.013	0.013	0.000	0.000	0.000	0.000
167	E	168	VAL	0	0.034	0.029	26.974	0.009	0.009	0.000	0.000	0.000	0.000
168	E	169	VAL	0	-0.026	-0.002	30.061	0.010	0.010	0.000	0.000	0.000	0.000
169	E	170	VAL	0	-0.004	-0.002	33.084	0.009	0.009	0.000	0.000	0.000	0.000
170	E	171	GLU	-1	-0.918	-0.973	30.310	-0.153	-0.153	0.000	0.000	0.000	0.000
171	E	172	GLY	0	0.026	-0.001	33.129	0.007	0.007	0.000	0.000	0.000	0.000
172	E	173	SER	0	-0.046	-0.019	34.532	0.005	0.005	0.000	0.000	0.000	0.000
173	E	174	TYR	0	-0.061	-0.037	37.613	0.005	0.005	0.000	0.000	0.000	0.000
174	E	175	LEU	0	-0.004	-0.006	35.929	0.002	0.002	0.000	0.000	0.000	0.000
175	E	176	MET	0	-0.036	-0.030	31.620	0.001	0.001	0.000	0.000	0.000	0.000
176	E	177	GLN	0	-0.067	-0.005	36.366	0.001	0.001	0.000	0.000	0.000	0.000
177	E	178	PHE	0	0.003	0.019	31.108	0.002	0.002	0.000	0.000	0.000	0.000
178	E	179	HIS	0	-0.036	-0.013	31.608	0.000	0.000	0.000	0.000	0.000	0.000
179	E	180	TYR	0	0.089	0.057	36.568	0.003	0.003	0.000	0.000	0.000	0.000
180	E	181	PRO	0	-0.032	-0.033	39.434	-0.004	-0.004	0.000	0.000	0.000	0.000
181	E	182	ALA	0	0.012	0.007	39.899	0.003	0.003	0.000	0.000	0.000	0.000
182	E	183	ILE	0	-0.036	-0.018	40.890	0.004	0.004	0.000	0.000	0.000	0.000
183	E	184	VAL	0	0.007	-0.003	40.946	-0.004	-0.004	0.000	0.000	0.000	0.000
184	E	185	ASP	-1	-0.933	-0.991	41.939	-0.073	-0.073	0.000	0.000	0.000	0.000
185	E	186	GLY	0	0.084	0.030	40.957	-0.003	-0.003	0.000	0.000	0.000	0.000
186	E	187	LYS	1	0.958	0.963	41.428	0.072	0.072	0.000	0.000	0.000	0.000
187	E	188	LYS	1	0.883	0.965	43.117	0.072	0.072	0.000	0.000	0.000	0.000
188	E	189	ALA	0	0.043	0.027	37.918	-0.003	-0.003	0.000	0.000	0.000	0.000
189	E	190	VAL	0	0.009	0.012	38.237	-0.006	-0.006	0.000	0.000	0.000	0.000
190	E	191	GLN	0	-0.015	0.004	38.960	-0.001	-0.001	0.000	0.000	0.000	0.000
191	E	192	VAL	0	0.007	-0.003	37.508	-0.001	-0.001	0.000	0.000	0.000	0.000
192	E	193	ALA	0	0.051	0.024	34.712	-0.003	-0.003	0.000	0.000	0.000	0.000
193	E	194	TYR	0	-0.048	-0.020	35.850	-0.005	-0.005	0.000	0.000	0.000	0.000
194	E	195	ASN	0	0.028	0.003	37.750	-0.002	-0.002	0.000	0.000	0.000	0.000
195	E	196	LEU	0	0.008	0.021	33.988	0.000	0.000	0.000	0.000	0.000	0.000
196	E	197	ALA	0	0.001	0.013	33.651	-0.006	-0.006	0.000	0.000	0.000	0.000
197	E	198	LEU	0	-0.052	-0.032	34.690	-0.001	-0.001	0.000	0.000	0.000	0.000
198	E	199	ALA	0	0.004	-0.001	36.007	0.003	0.003	0.000	0.000	0.000	0.000
199	E	200	THR	0	-0.043	-0.027	30.600	-0.001	-0.001	0.000	0.000	0.000	0.000
200	E	201	ALA	0	0.047	0.031	33.555	0.000	0.000	0.000	0.000	0.000	0.000
201	E	202	LYS	1	0.825	0.914	35.101	0.090	0.090	0.000	0.000	0.000	0.000
202	E	203	VAL	0	0.012	0.007	33.642	0.005	0.005	0.000	0.000	0.000	0.000
203	E	204	ILE	0	0.001	-0.011	30.206	0.003	0.003	0.000	0.000	0.000	0.000
204	E	205	GLN	0	-0.021	-0.013	33.954	0.004	0.004	0.000	0.000	0.000	0.000
205	E	206	ALA	0	-0.078	-0.039	37.318	0.006	0.006	0.000	0.000	0.000	0.000
206	E	207	TYR	0	-0.007	0.006	30.600	0.002	0.002	0.000	0.000	0.000	0.000
207	E	208	ARG	1	0.844	0.878	29.701	0.151	0.151	0.000	0.000	0.000	0.000
208	E	209	ARG	1	0.893	0.960	35.923	0.084	0.084	0.000	0.000	0.000	0.000
209	E	210	GLY	0	0.010	0.018	37.980	0.006	0.006	0.000	0.000	0.000	0.000
210	E	211	PRO	0	0.014	-0.001	38.722	-0.001	-0.001	0.000	0.000	0.000	0.000
211	E	212	ALA	0	0.074	0.043	37.239	-0.003	-0.003	0.000	0.000	0.000	0.000
212	E	213	GLU	-1	-0.965	-0.978	35.495	-0.063	-0.063	0.000	0.000	0.000	0.000
213	E	214	LEU	0	-0.089	-0.063	34.944	0.000	0.000	0.000	0.000	0.000	0.000
214	E	215	SER	0	-0.057	-0.025	33.136	-0.005	-0.005	0.000	0.000	0.000	0.000
215	E	216	ASP	-1	-0.858	-0.898	31.534	-0.099	-0.099	0.000	0.000	0.000	0.000
216	E	217	GLY	0	-0.035	-0.018	27.837	-0.005	-0.005	0.000	0.000	0.000	0.000
217	E	218	ARG	1	0.905	0.954	19.739	0.241	0.241	0.000	0.000	0.000	0.000
218	E	219	ILE	0	0.011	0.025	26.675	0.001	0.001	0.000	0.000	0.000	0.000
219	E	220	GLY	0	0.035	0.014	25.205	-0.007	-0.007	0.000	0.000	0.000	0.000
220	E	221	THR	0	-0.050	-0.032	25.346	0.016	0.016	0.000	0.000	0.000	0.000
221	E	222	ILE	0	-0.003	0.011	22.101	-0.021	-0.021	0.000	0.000	0.000	0.000
222	E	223	LEU	0	-0.010	-0.006	22.867	0.021	0.021	0.000	0.000	0.000	0.000
223	E	224	ASN	0	0.008	-0.010	21.222	-0.028	-0.028	0.000	0.000	0.000	0.000
224	E	225	LEU	0	0.081	0.049	18.995	0.011	0.011	0.000	0.000	0.000	0.000
225	E	226	THR	0	-0.095	-0.037	18.928	-0.018	-0.018	0.000	0.000	0.000	0.000
226	E	227	PRO	0	0.060	0.042	18.346	0.024	0.024	0.000	0.000	0.000	0.000
227	E	228	ALA	0	-0.029	-0.012	21.568	0.007	0.007	0.000	0.000	0.000	0.000
228	E	229	TYR	0	-0.109	-0.074	17.061	0.007	0.007	0.000	0.000	0.000	0.000
229	E	230	PRO	0	0.060	0.033	23.864	0.011	0.011	0.000	0.000	0.000	0.000
230	E	231	ALA	0	-0.038	-0.010	26.187	-0.005	-0.005	0.000	0.000	0.000	0.000
231	E	232	SER	0	-0.103	-0.063	27.572	0.001	0.001	0.000	0.000	0.000	0.000
232	E	233	GLN	0	0.038	-0.012	26.266	-0.010	-0.010	0.000	0.000	0.000	0.000
233	E	234	SER	0	-0.042	-0.006	29.601	0.003	0.003	0.000	0.000	0.000	0.000
234	E	235	GLU	-1	-0.877	-0.960	32.863	-0.108	-0.108	0.000	0.000	0.000	0.000
235	E	236	ALA	0	0.037	0.032	34.589	-0.003	-0.003	0.000	0.000	0.000	0.000
236	E	237	ASP	-1	-0.780	-0.875	30.741	-0.131	-0.131	0.000	0.000	0.000	0.000
237	E	238	MET	0	-0.041	-0.023	26.979	-0.008	-0.008	0.000	0.000	0.000	0.000
238	E	239	ALA	0	-0.008	0.000	30.858	-0.007	-0.007	0.000	0.000	0.000	0.000
239	E	240	ALA	0	0.017	0.004	32.641	-0.003	-0.003	0.000	0.000	0.000	0.000
240	E	241	ALA	0	-0.056	-0.042	27.288	-0.004	-0.004	0.000	0.000	0.000	0.000
241	E	242	HIS	0	-0.008	0.004	28.280	-0.019	-0.019	0.000	0.000	0.000	0.000
242	E	243	PHE	0	0.017	0.015	30.036	-0.003	-0.003	0.000	0.000	0.000	0.000
243	E	244	ALA	0	-0.016	-0.020	28.675	-0.001	-0.001	0.000	0.000	0.000	0.000
244	E	245	GLU	-1	-0.888	-0.953	23.814	-0.267	-0.267	0.000	0.000	0.000	0.000
245	E	246	LEU	0	0.013	0.014	27.671	-0.002	-0.002	0.000	0.000	0.000	0.000
246	E	247	TRP	0	-0.059	-0.046	30.424	0.002	0.002	0.000	0.000	0.000	0.000
247	E	248	ASN	0	-0.045	-0.044	26.851	0.003	0.003	0.000	0.000	0.000	0.000
248	E	249	ASN	0	-0.037	-0.016	23.086	-0.001	-0.001	0.000	0.000	0.000	0.000
249	E	250	ASP	-1	-0.794	-0.913	26.218	-0.226	-0.226	0.000	0.000	0.000	0.000
250	E	251	LEU	0	-0.060	-0.013	28.588	0.010	0.010	0.000	0.000	0.000	0.000
251	E	252	PHE	0	0.028	-0.025	28.597	0.006	0.006	0.000	0.000	0.000	0.000
252	E	253	MET	0	0.018	0.018	22.583	-0.003	-0.003	0.000	0.000	0.000	0.000
253	E	254	GLU	-1	-0.905	-0.947	27.144	-0.181	-0.181	0.000	0.000	0.000	0.000
254	E	255	ALA	0	-0.050	-0.008	29.749	0.009	0.009	0.000	0.000	0.000	0.000
255	E	256	ALA	0	-0.042	-0.030	27.872	0.006	0.006	0.000	0.000	0.000	0.000
256	E	257	VAL	0	0.019	0.010	24.750	-0.003	-0.003	0.000	0.000	0.000	0.000
257	E	258	HIS	0	0.005	-0.009	27.064	0.014	0.014	0.000	0.000	0.000	0.000
258	E	259	GLY	0	-0.012	0.010	30.913	0.011	0.011	0.000	0.000	0.000	0.000
259	E	260	LYS	1	0.921	0.927	33.313	0.145	0.145	0.000	0.000	0.000	0.000
260	E	261	PHE	0	-0.012	0.011	33.447	-0.006	-0.006	0.000	0.000	0.000	0.000
261	E	262	PRO	0	0.083	0.049	31.977	0.005	0.005	0.000	0.000	0.000	0.000
262	E	263	GLU	-1	-0.913	-0.971	34.396	-0.114	-0.114	0.000	0.000	0.000	0.000
263	E	264	GLU	-1	-0.858	-0.941	34.115	-0.137	-0.137	0.000	0.000	0.000	0.000
264	E	265	LEU	0	0.014	0.019	33.316	0.007	0.007	0.000	0.000	0.000	0.000
265	E	266	VAL	0	0.010	0.003	36.526	0.007	0.007	0.000	0.000	0.000	0.000
266	E	267	ALA	0	-0.029	-0.017	39.690	0.007	0.007	0.000	0.000	0.000	0.000
267	E	268	VAL	0	-0.027	-0.014	38.074	0.007	0.007	0.000	0.000	0.000	0.000
268	E	269	LEU	0	0.016	0.016	37.811	0.005	0.005	0.000	0.000	0.000	0.000
269	E	270	LYS	1	0.956	0.977	41.541	0.084	0.084	0.000	0.000	0.000	0.000
270	E	271	LYS	1	0.808	0.921	41.897	0.098	0.098	0.000	0.000	0.000	0.000
271	E	272	ASP	-1	-0.790	-0.867	42.534	-0.089	-0.089	0.000	0.000	0.000	0.000
272	E	273	GLY	0	-0.062	-0.026	45.714	0.001	0.001	0.000	0.000	0.000	0.000
273	E	274	VAL	0	-0.041	-0.018	42.125	0.002	0.002	0.000	0.000	0.000	0.000
274	E	275	LEU	0	-0.036	-0.013	41.111	-0.003	-0.003	0.000	0.000	0.000	0.000
275	E	276	TRP	0	0.012	0.003	37.186	0.004	0.004	0.000	0.000	0.000	0.000
276	E	277	GLN	0	0.018	-0.009	43.386	0.000	0.000	0.000	0.000	0.000	0.000
277	E	278	SER	0	-0.003	0.012	43.228	-0.001	-0.001	0.000	0.000	0.000	0.000
278	E	279	THR	0	0.031	-0.007	44.792	0.005	0.005	0.000	0.000	0.000	0.000
279	E	280	PRO	0	0.003	0.006	45.051	-0.004	-0.004	0.000	0.000	0.000	0.000
280	E	281	GLU	-1	-0.865	-0.931	45.057	-0.073	-0.073	0.000	0.000	0.000	0.000
281	E	282	GLU	-1	-0.832	-0.920	42.372	-0.089	-0.089	0.000	0.000	0.000	0.000
282	E	283	LEU	0	-0.039	-0.035	40.018	-0.005	-0.005	0.000	0.000	0.000	0.000
283	E	284	ALA	0	0.006	0.008	39.993	-0.005	-0.005	0.000	0.000	0.000	0.000
284	E	285	LEU	0	-0.029	-0.010	39.962	-0.002	-0.002	0.000	0.000	0.000	0.000
285	E	286	ILE	0	0.025	0.013	35.135	-0.004	-0.004	0.000	0.000	0.000	0.000
286	E	287	ALA	0	0.000	0.017	35.504	-0.006	-0.006	0.000	0.000	0.000	0.000
287	E	288	GLU	-1	-1.006	-1.002	35.915	-0.107	-0.107	0.000	0.000	0.000	0.000
288	E	289	ASN	0	-0.125	-0.065	34.592	-0.003	-0.003	0.000	0.000	0.000	0.000
289	E	290	ARG	1	0.899	0.969	29.916	0.150	0.150	0.000	0.000	0.000	0.000
290	E	291	VAL	0	-0.006	0.010	25.459	0.007	0.007	0.000	0.000	0.000	0.000
291	E	292	ASP	-1	-0.850	-0.903	25.743	-0.169	-0.169	0.000	0.000	0.000	0.000
292	E	293	TYR	0	-0.116	-0.062	20.760	-0.021	-0.021	0.000	0.000	0.000	0.000
293	E	294	LEU	0	0.028	0.001	20.872	0.024	0.024	0.000	0.000	0.000	0.000
294	E	295	GLY	0	0.036	0.015	19.132	-0.029	-0.029	0.000	0.000	0.000	0.000
295	E	296	LEU	0	-0.023	-0.006	17.225	0.032	0.032	0.000	0.000	0.000	0.000
296	E	297	ASN	0	-0.005	-0.003	17.522	-0.068	-0.068	0.000	0.000	0.000	0.000
297	E	298	PHE	0	-0.022	-0.030	14.489	-0.005	-0.005	0.000	0.000	0.000	0.000
298	E	299	TYR	0	-0.026	-0.060	16.612	-0.013	-0.013	0.000	0.000	0.000	0.000
299	E	300	HIS	1	0.835	0.909	18.087	0.247	0.247	0.000	0.000	0.000	0.000
300	E	301	PRO	0	-0.004	0.029	17.967	-0.004	-0.004	0.000	0.000	0.000	0.000
301	E	302	LYS	1	0.977	1.008	19.766	0.213	0.213	0.000	0.000	0.000	0.000
302	E	303	ARG	1	0.829	0.915	19.593	0.231	0.231	0.000	0.000	0.000	0.000
303	E	304	VAL	0	-0.010	0.002	25.378	0.009	0.009	0.000	0.000	0.000	0.000
304	E	305	LYS	1	0.910	0.961	28.971	0.108	0.108	0.000	0.000	0.000	0.000
305	E	306	ALA	0	0.053	0.014	31.974	-0.001	-0.001	0.000	0.000	0.000	0.000
306	E	307	PRO	0	-0.003	0.012	35.396	0.000	0.000	0.000	0.000	0.000	0.000
307	E	308	ASP	-1	-0.946	-0.965	37.589	-0.089	-0.089	0.000	0.000	0.000	0.000
308	E	309	ALA	0	-0.071	-0.043	39.669	0.005	0.005	0.000	0.000	0.000	0.000
309	E	310	ILE	0	0.012	0.009	41.461	-0.003	-0.003	0.000	0.000	0.000	0.000
310	E	311	PRO	0	-0.010	0.005	41.930	0.005	0.005	0.000	0.000	0.000	0.000
311	E	312	VAL	0	0.008	-0.007	45.216	-0.001	-0.001	0.000	0.000	0.000	0.000
312	E	313	ILE	0	-0.054	-0.023	48.008	0.001	0.001	0.000	0.000	0.000	0.000
313	E	314	SER	0	-0.012	-0.017	44.964	0.000	0.000	0.000	0.000	0.000	0.000
314	E	315	PRO	0	-0.037	-0.011	46.918	0.000	0.000	0.000	0.000	0.000	0.000
315	E	316	SER	0	0.057	0.035	44.122	-0.001	-0.001	0.000	0.000	0.000	0.000
316	E	317	TRP	0	0.013	0.016	37.157	-0.001	-0.001	0.000	0.000	0.000	0.000
317	E	318	SER	0	0.079	0.023	37.405	-0.003	-0.003	0.000	0.000	0.000	0.000
318	E	319	PRO	0	0.036	0.026	33.822	0.002	0.002	0.000	0.000	0.000	0.000
319	E	320	GLU	-1	-0.944	-0.988	33.404	-0.128	-0.128	0.000	0.000	0.000	0.000
320	E	321	TRP	0	-0.043	-0.017	35.816	0.006	0.006	0.000	0.000	0.000	0.000
321	E	322	TYR	0	-0.104	-0.087	35.703	0.005	0.005	0.000	0.000	0.000	0.000
322	E	323	TYR	0	-0.026	-0.015	31.140	-0.005	-0.005	0.000	0.000	0.000	0.000
323	E	324	ASP	-1	-0.806	-0.881	33.537	-0.104	-0.104	0.000	0.000	0.000	0.000
324	E	325	PRO	0	0.007	-0.012	29.589	-0.010	-0.010	0.000	0.000	0.000	0.000
325	E	326	TYR	0	0.010	0.005	26.415	0.008	0.008	0.000	0.000	0.000	0.000
326	E	327	LEU	0	-0.037	-0.030	27.167	-0.010	-0.010	0.000	0.000	0.000	0.000
327	E	328	MET	0	-0.003	0.006	20.591	0.006	0.006	0.000	0.000	0.000	0.000
328	E	329	PRO	0	0.029	-0.011	25.865	0.002	0.002	0.000	0.000	0.000	0.000
329	E	330	GLY	0	0.002	0.010	24.486	-0.006	-0.006	0.000	0.000	0.000	0.000
330	E	331	ARG	1	0.906	0.985	21.372	0.145	0.145	0.000	0.000	0.000	0.000
331	E	332	ARG	1	0.894	0.947	13.251	0.269	0.269	0.000	0.000	0.000	0.000
332	E	333	MET	0	-0.030	-0.018	20.466	-0.015	-0.015	0.000	0.000	0.000	0.000
333	E	334	ASN	0	0.006	0.011	20.659	0.020	0.020	0.000	0.000	0.000	0.000
334	E	335	VAL	0	0.049	0.004	22.413	0.000	0.000	0.000	0.000	0.000	0.000
335	E	336	ASP	-1	-0.805	-0.900	25.383	-0.090	-0.090	0.000	0.000	0.000	0.000
336	E	337	LYS	1	0.815	0.918	23.910	0.154	0.154	0.000	0.000	0.000	0.000
337	E	338	GLY	0	-0.010	0.008	26.036	-0.002	-0.002	0.000	0.000	0.000	0.000
338	E	339	TRP	0	0.014	-0.001	21.206	-0.011	-0.011	0.000	0.000	0.000	0.000
339	E	340	GLU	-1	-0.789	-0.903	19.811	-0.226	-0.226	0.000	0.000	0.000	0.000
340	E	341	ILE	0	-0.042	-0.018	15.314	-0.023	-0.023	0.000	0.000	0.000	0.000
341	E	342	TYR	0	0.031	-0.001	15.420	0.024	0.024	0.000	0.000	0.000	0.000
342	E	343	PRO	0	-0.032	-0.020	10.224	-0.019	-0.019	0.000	0.000	0.000	0.000
343	E	344	GLU	-1	-0.834	-0.915	11.144	-0.527	-0.527	0.000	0.000	0.000	0.000
344	E	345	ALA	0	0.056	0.023	12.122	-0.031	-0.031	0.000	0.000	0.000	0.000
345	E	346	VAL	0	-0.068	-0.041	10.166	0.006	0.006	0.000	0.000	0.000	0.000
346	E	347	TYR	0	-0.053	-0.021	9.483	-0.087	-0.087	0.000	0.000	0.000	0.000
347	E	348	ASP	-1	-0.776	-0.892	11.420	-0.475	-0.475	0.000	0.000	0.000	0.000
348	E	349	ILE	0	-0.040	0.004	14.919	0.043	0.043	0.000	0.000	0.000	0.000
349	E	350	ALA	0	0.006	0.003	12.072	0.025	0.025	0.000	0.000	0.000	0.000
350	E	351	ILE	0	-0.023	0.005	12.996	0.036	0.036	0.000	0.000	0.000	0.000
351	E	352	LYS	1	0.987	1.000	15.610	0.329	0.329	0.000	0.000	0.000	0.000
352	E	353	MET	0	-0.035	-0.016	16.585	0.052	0.052	0.000	0.000	0.000	0.000
353	E	354	ARG	1	0.784	0.872	14.612	0.551	0.551	0.000	0.000	0.000	0.000
354	E	355	ASP	-1	-0.856	-0.910	18.018	-0.355	-0.355	0.000	0.000	0.000	0.000
355	E	356	HIS	0	-0.034	-0.031	20.867	0.015	0.015	0.000	0.000	0.000	0.000
356	E	357	TYR	0	-0.018	-0.014	21.746	0.026	0.026	0.000	0.000	0.000	0.000
357	E	358	ASP	-1	-0.902	-0.950	22.593	-0.234	-0.234	0.000	0.000	0.000	0.000
358	E	359	ASN	0	-0.003	0.011	16.386	-0.039	-0.039	0.000	0.000	0.000	0.000
359	E	360	ILE	0	0.015	0.021	19.573	-0.013	-0.013	0.000	0.000	0.000	0.000
360	E	361	PRO	0	-0.022	-0.007	17.956	-0.046	-0.046	0.000	0.000	0.000	0.000
361	E	362	TRP	0	-0.005	-0.008	12.837	0.004	0.004	0.000	0.000	0.000	0.000
362	E	363	PHE	0	-0.004	0.021	14.502	-0.066	-0.066	0.000	0.000	0.000	0.000
363	E	364	LEU	0	-0.001	-0.010	11.562	0.032	0.032	0.000	0.000	0.000	0.000
364	E	365	SER	0	0.032	0.015	14.793	-0.006	-0.006	0.000	0.000	0.000	0.000
365	E	366	GLU	-1	-0.759	-0.835	17.664	-0.202	-0.202	0.000	0.000	0.000	0.000
366	E	367	ASN	0	0.010	-0.006	12.632	-0.071	-0.071	0.000	0.000	0.000	0.000
367	E	368	GLY	0	0.044	0.028	15.612	0.000	0.000	0.000	0.000	0.000	0.000
368	E	369	VAL	0	-0.018	-0.002	16.636	0.003	0.003	0.000	0.000	0.000	0.000
369	E	370	GLY	0	0.026	0.018	18.716	0.013	0.013	0.000	0.000	0.000	0.000
370	E	371	ILE	0	-0.051	-0.035	20.911	-0.001	-0.001	0.000	0.000	0.000	0.000
371	E	372	SER	0	0.033	0.031	24.033	0.007	0.007	0.000	0.000	0.000	0.000
372	E	373	GLY	0	0.019	-0.013	27.051	0.002	0.002	0.000	0.000	0.000	0.000
373	E	374	GLU	-1	-0.771	-0.886	22.788	-0.090	-0.090	0.000	0.000	0.000	0.000
374	E	375	ASP	-1	-0.857	-0.912	26.830	-0.018	-0.018	0.000	0.000	0.000	0.000
375	E	376	ARG	1	0.904	0.949	27.476	0.060	0.060	0.000	0.000	0.000	0.000
376	E	377	TYR	0	-0.025	-0.014	24.357	0.000	0.000	0.000	0.000	0.000	0.000
377	E	378	ARG	1	0.769	0.883	25.158	0.025	0.025	0.000	0.000	0.000	0.000
378	E	379	ASP	-1	-0.818	-0.922	25.799	0.032	0.032	0.000	0.000	0.000	0.000
379	E	380	GLU	-1	-0.934	-0.969	27.943	0.033	0.033	0.000	0.000	0.000	0.000
380	E	381	THR	0	-0.065	-0.017	26.392	-0.004	-0.004	0.000	0.000	0.000	0.000
381	E	382	GLY	0	0.017	0.004	29.543	-0.003	-0.003	0.000	0.000	0.000	0.000
382	E	383	GLN	0	-0.093	-0.041	21.812	-0.009	-0.009	0.000	0.000	0.000	0.000
383	E	384	ILE	0	0.061	0.027	22.791	0.003	0.003	0.000	0.000	0.000	0.000
384	E	385	GLN	0	0.025	-0.001	21.084	-0.003	-0.003	0.000	0.000	0.000	0.000
385	E	386	ASP	-1	-0.727	-0.795	19.057	-0.096	-0.096	0.000	0.000	0.000	0.000
386	E	387	ASP	-1	-0.877	-0.949	16.528	-0.015	-0.015	0.000	0.000	0.000	0.000
387	E	388	TYR	0	-0.030	-0.022	15.406	-0.014	-0.014	0.000	0.000	0.000	0.000
388	E	389	ARG	1	0.778	0.886	15.628	0.110	0.110	0.000	0.000	0.000	0.000
389	E	390	ILE	0	0.002	0.007	11.887	-0.045	-0.045	0.000	0.000	0.000	0.000
390	E	391	GLN	0	-0.067	-0.046	11.146	-0.059	-0.059	0.000	0.000	0.000	0.000
391	E	392	PHE	0	0.008	0.008	11.056	-0.050	-0.050	0.000	0.000	0.000	0.000
392	E	393	LEU	0	0.019	0.025	10.664	-0.066	-0.066	0.000	0.000	0.000	0.000
393	E	394	LYS	1	0.977	0.998	6.180	-0.224	-0.224	0.000	0.000	0.000	0.000
394	E	395	GLU	-1	-0.854	-0.908	5.893	-0.518	-0.518	0.000	0.000	0.000	0.000
395	E	396	HIS	1	0.864	0.909	7.293	0.354	0.354	0.000	0.000	0.000	0.000
396	E	397	LEU	0	0.050	0.051	5.796	-0.137	-0.137	0.000	0.000	0.000	0.000
397	E	398	THR	0	-0.015	-0.045	2.199	-0.872	-0.772	2.027	-0.538	-1.589	0.002
398	E	399	TYR	0	-0.055	-0.026	3.550	-0.742	-0.692	-0.002	0.154	-0.201	0.000
399	E	400	LEU	0	0.058	0.031	6.730	0.014	0.014	0.000	0.000	0.000	0.000
400	E	401	HIS	0	-0.032	-0.008	2.229	-7.293	-6.352	11.523	-3.755	-8.710	-0.053
401	E	402	LYS	1	0.942	0.979	4.704	1.543	1.715	-0.001	-0.012	-0.159	0.000
402	E	403	GLY	0	0.056	0.022	5.985	0.353	0.353	0.000	0.000	0.000	0.000
403	E	404	ILE	0	-0.026	-0.012	6.987	0.225	0.225	0.000	0.000	0.000	0.000
404	E	405	GLU	-1	-0.967	-0.987	5.632	-1.468	-1.468	0.000	0.000	0.000	0.000
405	E	406	ALA	0	-0.074	-0.032	7.718	0.321	0.321	0.000	0.000	0.000	0.000
406	E	407	GLY	0	-0.010	-0.002	10.920	0.172	0.172	0.000	0.000	0.000	0.000
407	E	408	SER	0	-0.054	-0.046	11.867	0.115	0.115	0.000	0.000	0.000	0.000
408	E	409	ASN	0	-0.067	-0.030	12.467	-0.152	-0.152	0.000	0.000	0.000	0.000
409	E	410	CYS	0	-0.021	-0.008	10.781	0.048	0.048	0.000	0.000	0.000	0.000
410	E	411	PHE	0	0.011	-0.016	11.845	-0.093	-0.093	0.000	0.000	0.000	0.000
411	E	412	GLY	0	0.033	0.009	12.153	0.046	0.046	0.000	0.000	0.000	0.000
412	E	413	TYR	0	-0.068	-0.044	10.548	-0.054	-0.054	0.000	0.000	0.000	0.000
413	E	414	HIS	0	-0.008	-0.007	12.480	0.036	0.036	0.000	0.000	0.000	0.000
414	E	415	VAL	0	0.009	0.009	13.482	-0.006	-0.006	0.000	0.000	0.000	0.000
415	E	416	TRP	0	-0.041	0.009	15.834	0.033	0.033	0.000	0.000	0.000	0.000
416	E	417	THR	0	0.014	-0.035	18.702	0.000	0.000	0.000	0.000	0.000	0.000
417	E	418	PRO	0	-0.035	0.008	20.297	0.009	0.009	0.000	0.000	0.000	0.000
418	E	419	ILE	0	0.026	0.006	21.270	0.014	0.014	0.000	0.000	0.000	0.000
419	E	420	ASP	-1	-0.753	-0.870	24.561	-0.102	-0.102	0.000	0.000	0.000	0.000
420	E	421	GLY	0	0.038	0.006	26.055	0.007	0.007	0.000	0.000	0.000	0.000
421	E	422	TRP	0	-0.040	-0.009	27.892	-0.004	-0.004	0.000	0.000	0.000	0.000
422	E	423	SER	0	-0.026	-0.022	26.873	-0.008	-0.008	0.000	0.000	0.000	0.000
423	E	424	TRP	0	0.034	0.013	28.252	0.003	0.003	0.000	0.000	0.000	0.000
424	E	425	LEU	0	0.102	0.062	32.649	0.003	0.003	0.000	0.000	0.000	0.000
425	E	426	ASN	0	-0.075	-0.029	29.619	0.010	0.010	0.000	0.000	0.000	0.000
426	E	427	ALA	0	0.035	0.027	32.256	0.004	0.004	0.000	0.000	0.000	0.000
427	E	428	TYR	0	-0.016	-0.029	29.537	-0.007	-0.007	0.000	0.000	0.000	0.000
428	E	429	LYS	1	0.888	0.961	30.482	0.091	0.091	0.000	0.000	0.000	0.000
429	E	430	ASN	0	-0.021	-0.034	25.696	0.007	0.007	0.000	0.000	0.000	0.000
430	E	431	ARG	1	0.820	0.927	24.957	0.067	0.067	0.000	0.000	0.000	0.000
431	E	432	TYR	0	0.021	-0.001	20.275	0.006	0.006	0.000	0.000	0.000	0.000
432	E	433	GLY	0	-0.002	0.015	20.107	-0.021	-0.021	0.000	0.000	0.000	0.000
433	E	434	LEU	0	0.007	0.011	15.701	0.012	0.012	0.000	0.000	0.000	0.000
434	E	435	VAL	0	-0.019	-0.007	19.744	0.024	0.024	0.000	0.000	0.000	0.000
435	E	436	GLU	-1	-0.822	-0.898	23.317	-0.045	-0.045	0.000	0.000	0.000	0.000
436	E	437	ASN	0	-0.005	-0.008	26.287	0.010	0.010	0.000	0.000	0.000	0.000
437	E	438	ASN	0	0.005	0.009	29.323	-0.004	-0.004	0.000	0.000	0.000	0.000
438	E	439	ILE	0	0.047	0.004	32.192	0.002	0.002	0.000	0.000	0.000	0.000
439	E	440	HIS	0	0.013	0.018	34.534	0.000	0.000	0.000	0.000	0.000	0.000
440	E	441	THR	0	-0.052	-0.031	35.684	0.001	0.001	0.000	0.000	0.000	0.000
441	E	442	GLN	0	0.058	0.038	33.900	-0.001	-0.001	0.000	0.000	0.000	0.000
442	E	443	VAL	0	0.013	0.017	32.282	-0.001	-0.001	0.000	0.000	0.000	0.000
443	E	444	ARG	1	0.762	0.869	27.551	0.057	0.057	0.000	0.000	0.000	0.000
444	E	445	ARG	1	0.870	0.937	26.504	0.004	0.004	0.000	0.000	0.000	0.000
445	E	446	PRO	0	-0.025	-0.016	22.070	-0.009	-0.009	0.000	0.000	0.000	0.000
446	E	447	LYS	1	0.813	0.920	20.543	0.111	0.111	0.000	0.000	0.000	0.000
447	E	448	ALA	0	0.060	0.038	18.405	0.002	0.002	0.000	0.000	0.000	0.000
448	E	449	SER	0	-0.082	-0.136	15.613	0.012	0.012	0.000	0.000	0.000	0.000
449	E	450	ALA	0	-0.026	-0.006	15.355	-0.025	-0.025	0.000	0.000	0.000	0.000
450	E	451	TYR	0	0.032	0.009	16.401	0.003	0.003	0.000	0.000	0.000	0.000
451	E	452	TRP	0	-0.078	-0.038	8.113	0.032	0.032	0.000	0.000	0.000	0.000
452	E	453	PHE	0	0.050	0.013	10.916	0.002	0.002	0.000	0.000	0.000	0.000
453	E	454	LYS	1	0.922	0.989	12.539	-0.089	-0.089	0.000	0.000	0.000	0.000
454	E	455	LYS	1	0.886	0.930	9.996	-0.200	-0.200	0.000	0.000	0.000	0.000
455	E	456	VAL	0	0.016	0.024	7.106	0.109	0.109	0.000	0.000	0.000	0.000
456	E	457	ALA	0	0.029	0.027	8.890	-0.078	-0.078	0.000	0.000	0.000	0.000
457	E	458	THR	0	-0.059	-0.023	11.603	0.025	0.025	0.000	0.000	0.000	0.000
458	E	459	HIS	0	-0.082	-0.062	8.003	0.076	0.076	0.000	0.000	0.000	0.000
459	E	460	ASN	0	0.017	-0.003	7.714	0.208	0.208	0.000	0.000	0.000	0.000
460	E	461	ARG	1	0.952	0.988	3.937	-2.796	-2.417	0.002	-0.132	-0.249	0.000
461	E	462	LEU	0	-0.013	0.006	2.103	-1.462	-0.273	3.770	-1.211	-3.747	-0.003

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(E:2:LEU)