FMO DATABASE

FMODB ID: R95N8

Calculation Name: 2EPG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EPG

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHE5

Base Structure: X-ray

Registration Date: 2023-06-21

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	447
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8498412.307188
FMO2-HF: Nuclear repulsion	8327307.637523
FMO2-HF: Total energy	-171104.669665
FMO2-MP2: Total energy	-171611.130289

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:MET)

Summations of interaction energy for fragment #1(A: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.
-8.846	-3.493	4.999	-4.265	-6.087	-0.016

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.022

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	PHE	0	0.026	-0.012	2.648	-6.393	-3.285	3.663	-2.858	-3.913	0.006
4	A	4	GLU	-1	-0.871	-0.911	2.623	-4.106	-1.953	1.336	-1.394	-2.096	-0.022
5	A	5	LYS	1	0.872	0.934	4.417	-0.111	-0.019	0.000	-0.013	-0.078	0.000
6	A	6	ILE	0	0.052	0.025	6.997	-0.016	-0.016	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.012	0.003	10.388	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.017	-0.012	11.778	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.012	0.000	12.664	0.014	0.014	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.009	0.012	11.862	0.053	0.053	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.024	-0.021	6.340	-0.230	-0.230	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.882	0.947	7.576	-0.786	-0.786	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.002	0.008	6.956	0.525	0.525	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.045	-0.026	6.154	-0.355	-0.355	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.946	0.991	9.213	-0.297	-0.297	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.009	-0.013	7.317	0.232	0.232	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.006	-0.010	11.678	0.042	0.042	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.926	0.952	14.432	-0.195	-0.195	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.063	0.015	11.792	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.888	0.918	16.238	-0.245	-0.245	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.034	-0.011	16.805	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.745	-0.889	12.384	0.636	0.636	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.013	-0.013	11.956	-0.088	-0.088	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.022	-0.018	11.607	0.122	0.122	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.004	-0.002	7.682	-0.084	-0.084	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.030	0.013	11.778	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.003	-0.014	11.383	0.028	0.028	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.019	0.014	12.861	-0.049	-0.049	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.887	0.939	7.990	0.305	0.305	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.835	-0.927	12.180	0.122	0.122	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.039	-0.015	13.786	0.034	0.034	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.007	-0.008	7.579	0.050	0.050	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.968	0.992	10.855	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.948	-0.971	12.570	0.430	0.430	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.006	-0.007	10.964	0.039	0.039	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.991	-1.012	7.883	1.018	1.018	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.025	0.028	10.191	0.030	0.030	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.949	-0.965	13.191	0.446	0.446	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.093	-0.059	10.398	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.003	0.013	5.863	0.510	0.510	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.054	0.032	10.687	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.005	-0.008	13.808	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.051	0.021	8.544	-0.063	-0.063	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.003	0.012	12.049	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.019	-0.026	12.922	-0.097	-0.097	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.001	0.004	12.815	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.027	-0.022	9.062	0.021	0.021	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.068	0.030	14.010	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.006	0.039	17.401	-0.065	-0.065	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.025	0.018	15.964	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.078	-0.057	17.634	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.024	0.000	19.731	-0.045	-0.045	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.009	-0.018	23.086	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.108	0.046	25.687	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.055	-0.010	19.622	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.032	-0.015	22.653	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.863	-0.879	16.202	0.391	0.391	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.008	-0.007	15.401	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.055	0.018	16.321	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.013	-0.018	15.889	0.060	0.060	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.003	0.003	15.091	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.022	-0.002	15.932	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.004	-0.007	16.072	0.040	0.040	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.876	-0.948	17.145	0.311	0.311	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.020	0.005	14.598	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.072	-0.056	17.553	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.028	0.020	18.471	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.029	0.010	19.795	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.038	-0.013	22.543	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.059	0.027	22.623	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.012	-0.005	20.726	0.038	0.038	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.010	0.011	17.155	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.007	-0.016	19.736	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.076	0.035	20.101	0.037	0.037	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.055	-0.015	19.720	0.025	0.025	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.004	-0.013	20.201	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.003	-0.006	20.566	0.035	0.035	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.028	0.029	22.583	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.023	-0.015	23.379	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.765	-0.892	26.748	0.124	0.124	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.070	-0.041	29.054	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.872	-0.930	32.309	0.091	0.091	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.923	-0.947	27.400	0.119	0.119	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.066	-0.026	29.179	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.048	-0.007	28.242	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.033	-0.017	26.991	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.006	-0.012	28.965	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.005	-0.027	26.880	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.027	0.022	28.727	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.045	0.019	26.941	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.004	-0.018	25.060	0.020	0.020	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.035	-0.010	26.071	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.021	0.007	28.625	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.000	-0.028	29.217	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.883	-0.945	32.178	0.124	0.124	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.033	0.007	33.320	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.006	-0.001	33.684	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	CYM	-1	-0.799	-0.866	32.638	0.140	0.140	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.010	-0.033	33.207	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.020	-0.009	32.856	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.846	0.914	35.744	-0.082	-0.082	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.018	0.000	36.679	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.024	-0.014	39.410	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.046	0.012	42.089	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.041	-0.025	43.806	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.048	-0.033	46.973	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.010	0.018	49.287	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.037	0.025	47.638	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.001	-0.023	45.085	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.953	-0.979	47.833	0.040	0.040	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.854	-0.917	51.294	0.038	0.038	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.059	-0.035	47.448	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.008	-0.002	47.778	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.023	-0.010	51.214	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.893	0.969	53.742	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	116	GLN	0	0.008	0.008	47.557	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.918	0.959	51.220	-0.041	-0.041	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.851	-0.928	53.375	0.042	0.042	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.023	0.017	48.994	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.023	0.018	49.521	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.837	-0.921	50.455	0.050	0.050	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.071	-0.034	53.538	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.032	0.008	47.077	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.016	-0.008	48.724	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.903	0.974	50.666	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.004	-0.004	52.758	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.005	0.020	46.564	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.038	-0.007	49.250	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.024	0.013	47.118	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.072	-0.048	46.269	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.004	0.000	47.188	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.050	0.036	50.793	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.047	-0.054	52.031	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.960	-1.029	54.365	0.046	0.046	0.000	0.000	0.000	0.000
135	A	135	ARG	1	1.000	1.005	55.230	-0.050	-0.050	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.877	1.011	54.083	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.957	-1.002	55.244	0.049	0.049	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.035	0.027	54.547	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.902	0.946	54.953	-0.048	-0.048	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.077	0.046	52.453	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.018	-0.011	55.751	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	LYS	1	1.026	0.994	54.011	-0.050	-0.050	0.000	0.000	0.000	0.000
143	A	143	ARG	1	1.000	0.987	53.760	-0.047	-0.047	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.834	-0.908	54.575	0.053	0.053	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.043	0.026	49.113	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.955	0.978	49.609	-0.064	-0.064	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.933	-0.972	50.033	0.057	0.057	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.025	0.028	47.215	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.026	-0.008	44.869	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.929	0.964	45.180	-0.060	-0.060	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.914	-0.971	46.482	0.062	0.062	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.022	0.020	44.923	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.002	-0.006	44.317	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.059	0.021	46.146	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	TRP	0	-0.087	-0.045	48.619	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.017	-0.007	48.049	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.010	0.029	48.645	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.865	0.934	51.607	-0.058	-0.058	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.839	0.931	54.315	-0.056	-0.056	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.028	0.019	55.442	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.037	-0.005	51.905	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.028	-0.008	50.634	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.032	-0.005	50.336	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.009	-0.015	50.524	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.914	-0.969	48.026	0.057	0.057	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.691	-0.814	46.422	0.065	0.065	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.026	-0.025	44.702	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.861	0.931	43.699	-0.057	-0.057	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.024	-0.002	41.050	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.018	0.021	39.644	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.759	-0.876	33.519	0.131	0.131	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.041	-0.027	37.345	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.022	0.012	39.098	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.002	-0.009	40.677	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.941	0.960	41.504	-0.078	-0.078	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.028	-0.015	36.010	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.031	-0.035	39.259	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	TRP	0	0.014	-0.006	38.500	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.036	0.014	42.156	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.033	0.018	43.386	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.024	-0.034	45.223	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.923	-0.945	47.156	0.067	0.067	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.786	0.909	42.933	-0.081	-0.081	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.046	-0.010	42.833	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.019	-0.031	43.276	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.879	-0.954	45.585	0.066	0.066	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.985	0.999	42.783	-0.093	-0.093	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.007	-0.014	42.649	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.012	-0.019	44.259	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.939	-0.980	47.209	0.065	0.065	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.836	0.944	39.148	-0.107	-0.107	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.000	-0.012	44.731	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.010	0.006	45.523	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.039	-0.013	48.775	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.011	0.005	43.937	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.001	0.047	46.550	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.047	0.012	46.616	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.016	-0.035	45.719	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.062	0.036	41.461	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	GLY	0	-0.018	0.005	40.816	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.014	-0.015	40.057	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.001	0.005	36.065	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.015	-0.010	31.345	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	204	HIS	1	0.797	0.920	34.904	-0.126	-0.126	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.023	-0.024	34.765	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.033	0.030	39.735	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.850	-0.945	37.210	0.093	0.093	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.031	0.034	41.532	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.011	-0.050	36.645	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	TYR	0	0.056	0.035	40.757	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.003	0.018	37.901	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.862	-0.937	36.212	0.062	0.062	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.930	-0.954	33.105	0.054	0.054	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.026	0.006	35.841	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.126	-0.084	31.106	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.813	-0.905	32.268	0.060	0.060	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.902	-0.966	34.145	0.048	0.048	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.952	-0.970	35.818	0.054	0.054	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.012	-0.009	34.185	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.010	0.003	36.256	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.009	0.016	38.126	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.042	-0.016	38.562	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.056	-0.047	33.803	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.019	0.005	39.718	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.062	-0.045	37.082	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.027	0.010	41.050	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.985	0.983	39.839	-0.042	-0.042	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.014	-0.009	41.963	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	GLN	0	-0.001	0.014	42.563	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.004	0.008	43.096	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.009	-0.015	39.938	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.031	-0.016	42.404	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.011	0.021	34.685	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.023	-0.022	39.377	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	HIS	0	0.052	0.026	31.919	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	THR	0	-0.014	-0.060	37.274	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.070	0.053	37.100	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.057	-0.021	37.304	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.844	0.909	39.189	-0.098	-0.098	0.000	0.000	0.000	0.000
240	A	240	GLY	0	-0.019	-0.023	39.344	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.019	0.016	40.945	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.085	0.021	37.791	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	HIS	0	0.014	0.020	34.347	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.063	-0.052	36.828	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.046	0.034	37.333	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	CYS	0	-0.033	0.001	32.478	0.005	0.005	0.000	0.000	0.000	0.000
247	A	247	GLN	0	-0.076	-0.056	34.807	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.770	-0.857	36.332	0.100	0.100	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.030	-0.044	35.775	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.020	0.035	31.232	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.900	-0.943	33.689	0.112	0.112	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.837	0.927	36.120	-0.099	-0.099	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.038	-0.038	31.938	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.005	0.011	30.291	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.899	0.956	33.742	-0.090	-0.090	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.030	-0.028	35.870	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.038	0.018	31.529	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	PRO	0	-0.050	-0.012	33.026	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.938	0.969	34.838	-0.086	-0.086	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.047	-0.073	33.523	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.020	0.034	31.970	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.025	-0.011	27.427	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.927	-0.965	22.632	0.171	0.171	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.052	-0.027	24.148	0.017	0.017	0.000	0.000	0.000	0.000
265	A	265	VAL	0	0.015	0.009	18.632	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.770	-0.887	20.660	0.315	0.315	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.985	0.990	22.549	-0.195	-0.195	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.087	-0.054	24.346	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.011	-0.003	20.940	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.035	-0.010	25.030	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.004	-0.007	27.569	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.007	0.019	29.648	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.045	0.025	32.044	0.007	0.007	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.037	0.030	30.201	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.832	0.890	34.111	-0.104	-0.104	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.012	0.016	36.154	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.038	0.006	38.412	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.799	-0.876	37.458	0.096	0.096	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.007	0.011	35.587	0.004	0.004	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.037	-0.046	36.336	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.813	-0.897	39.176	0.087	0.087	0.000	0.000	0.000	0.000
282	A	282	TYR	0	0.043	0.021	32.219	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.006	-0.002	33.680	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	GLN	0	0.034	0.014	37.242	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.026	0.010	39.745	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	MET	0	-0.039	-0.005	33.012	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.022	0.017	37.675	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.003	-0.008	39.430	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.003	-0.005	38.531	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.000	-0.006	37.200	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	ASN	0	0.045	0.038	38.910	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	PHE	0	-0.017	-0.002	42.371	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.005	0.004	38.885	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.002	0.003	37.109	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.029	-0.016	41.631	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	296	ASN	0	0.055	0.024	41.879	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.775	0.897	36.848	-0.115	-0.115	0.000	0.000	0.000	0.000
298	A	298	GLN	0	-0.042	-0.018	43.029	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.017	-0.011	45.774	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.013	0.002	43.392	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.009	0.002	45.059	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	HIS	0	-0.028	0.000	46.804	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.022	0.001	49.720	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	VAL	0	-0.011	-0.003	45.874	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.727	0.849	48.184	-0.061	-0.061	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.854	-0.933	51.595	0.050	0.050	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.057	-0.031	51.355	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	308	PHE	0	0.006	-0.015	47.594	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.792	-0.902	53.334	0.045	0.045	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.848	0.942	56.552	-0.043	-0.043	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.068	-0.044	54.411	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.017	-0.009	57.636	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	PHE	0	-0.043	-0.006	53.697	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	THR	0	0.012	-0.018	56.474	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.028	-0.001	55.264	0.001	0.001	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.907	0.951	54.689	-0.033	-0.033	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.813	-0.873	55.448	0.037	0.037	0.000	0.000	0.000	0.000
318	A	318	HIS	0	-0.050	-0.032	51.169	0.002	0.002	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.062	0.040	50.340	0.002	0.002	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.034	-0.028	46.654	0.002	0.002	0.000	0.000	0.000	0.000
321	A	321	ARG	1	0.973	0.997	46.150	-0.050	-0.050	0.000	0.000	0.000	0.000
322	A	322	VAL	0	-0.022	-0.010	41.752	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	LEU	0	0.020	0.045	37.511	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	TYR	0	0.043	-0.006	34.390	0.003	0.003	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.788	-0.880	37.525	0.100	0.100	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.015	-0.001	30.755	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	327	ALA	0	-0.014	0.001	32.671	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	HIS	0	-0.006	0.015	29.185	0.012	0.012	0.000	0.000	0.000	0.000
329	A	329	ASN	0	0.010	0.021	28.346	0.031	0.031	0.000	0.000	0.000	0.000
330	A	330	ASN	0	-0.005	-0.043	29.539	-0.015	-0.015	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.020	0.028	29.622	0.013	0.013	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.792	0.878	30.825	-0.139	-0.139	0.000	0.000	0.000	0.000
333	A	333	PHE	0	-0.041	-0.019	31.439	0.007	0.007	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.783	-0.871	29.504	0.152	0.152	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.889	-0.944	31.777	0.107	0.107	0.000	0.000	0.000	0.000
336	A	336	HIS	0	-0.009	-0.027	26.764	0.005	0.005	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.868	0.922	20.780	-0.224	-0.224	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.002	0.000	28.307	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.947	0.994	26.752	-0.141	-0.141	0.000	0.000	0.000	0.000
340	A	340	ARG	1	1.006	1.026	31.666	-0.101	-0.101	0.000	0.000	0.000	0.000
341	A	341	VAL	0	-0.021	-0.018	27.597	0.003	0.003	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.038	-0.019	29.631	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	343	VAL	0	0.005	-0.006	25.510	0.016	0.016	0.000	0.000	0.000	0.000
344	A	344	HIS	0	-0.035	0.008	25.332	-0.021	-0.021	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.811	0.877	25.025	-0.169	-0.169	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.846	0.945	23.478	-0.315	-0.315	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.051	0.021	24.047	0.025	0.025	0.000	0.000	0.000	0.000
348	A	348	ALA	0	-0.008	-0.012	23.043	0.018	0.018	0.000	0.000	0.000	0.000
349	A	349	THR	0	-0.024	-0.017	24.979	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.871	0.959	26.339	-0.112	-0.112	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.014	-0.019	26.330	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	352	PHE	0	0.012	-0.005	27.890	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	GLY	0	0.040	0.017	29.842	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.001	-0.014	30.563	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	355	GLY	0	-0.016	-0.006	33.291	0.001	0.001	0.000	0.000	0.000	0.000
356	A	356	HIS	0	0.020	0.023	31.866	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	357	PRO	0	0.020	0.002	35.252	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	358	GLU	-1	-0.959	-0.990	35.729	0.098	0.098	0.000	0.000	0.000	0.000
359	A	359	VAL	0	-0.080	-0.022	34.248	0.003	0.003	0.000	0.000	0.000	0.000
360	A	360	PRO	0	0.016	0.010	37.361	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.935	-0.975	39.974	0.054	0.054	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.832	-0.913	41.836	0.059	0.059	0.000	0.000	0.000	0.000
363	A	363	TYR	0	-0.041	-0.045	37.095	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.875	0.960	36.877	-0.066	-0.066	0.000	0.000	0.000	0.000
365	A	365	ARG	1	0.967	0.977	36.376	-0.046	-0.046	0.000	0.000	0.000	0.000
366	A	366	VAL	0	0.039	0.033	34.527	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	GLY	0	-0.011	0.011	32.136	0.004	0.004	0.000	0.000	0.000	0.000
368	A	368	GLN	0	-0.064	-0.050	30.979	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	369	PRO	0	0.050	0.035	31.859	0.005	0.005	0.000	0.000	0.000	0.000
370	A	370	VAL	0	-0.027	-0.005	27.259	0.005	0.005	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.028	-0.012	30.697	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	372	VAL	0	0.024	0.006	26.751	0.008	0.008	0.000	0.000	0.000	0.000
373	A	373	PRO	0	-0.025	0.011	29.644	-0.009	-0.009	0.000	0.000	0.000	0.000
374	A	374	GLY	0	0.044	0.020	29.650	0.012	0.012	0.000	0.000	0.000	0.000
375	A	375	ASP	-1	-0.944	-0.981	29.558	0.157	0.157	0.000	0.000	0.000	0.000
376	A	376	MET	0	0.009	-0.001	32.174	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	377	GLY	0	0.011	0.002	35.851	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.845	0.931	28.554	-0.131	-0.131	0.000	0.000	0.000	0.000
379	A	379	TYR	0	-0.010	-0.009	31.198	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	SER	0	0.035	0.027	31.575	0.011	0.011	0.000	0.000	0.000	0.000
381	A	381	TYR	0	-0.012	-0.026	28.877	-0.009	-0.009	0.000	0.000	0.000	0.000
382	A	382	VAL	0	0.010	0.024	31.272	0.005	0.005	0.000	0.000	0.000	0.000
383	A	383	LEU	0	0.000	-0.013	25.673	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.044	0.020	29.126	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	385	GLY	0	-0.001	-0.002	27.785	0.007	0.007	0.000	0.000	0.000	0.000
386	A	386	THR	0	-0.003	-0.033	24.157	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.879	-0.958	26.901	0.089	0.089	0.000	0.000	0.000	0.000
388	A	388	LYS	1	0.922	0.971	17.600	-0.146	-0.146	0.000	0.000	0.000	0.000
389	A	389	ALA	0	0.044	0.033	22.321	0.017	0.017	0.000	0.000	0.000	0.000
390	A	390	MET	0	-0.060	-0.011	23.386	0.015	0.015	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.958	-0.959	22.490	0.139	0.139	0.000	0.000	0.000	0.000
392	A	392	VAL	0	-0.068	-0.047	17.981	0.016	0.016	0.000	0.000	0.000	0.000
393	A	393	SER	0	-0.033	-0.024	18.801	0.028	0.028	0.000	0.000	0.000	0.000
394	A	394	PHE	0	0.003	0.001	20.823	-0.006	-0.006	0.000	0.000	0.000	0.000
395	A	395	GLY	0	0.040	0.013	24.213	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	396	SER	0	-0.043	-0.004	22.714	-0.012	-0.012	0.000	0.000	0.000	0.000
397	A	397	SER	0	0.028	-0.001	22.768	0.006	0.006	0.000	0.000	0.000	0.000
398	A	398	CYS	0	0.002	0.007	21.898	0.010	0.010	0.000	0.000	0.000	0.000
399	A	399	HIS	0	-0.019	-0.022	23.517	-0.007	-0.007	0.000	0.000	0.000	0.000
400	A	400	GLY	0	0.073	0.050	24.773	-0.016	-0.016	0.000	0.000	0.000	0.000
401	A	401	ALA	0	0.043	0.008	24.543	0.005	0.005	0.000	0.000	0.000	0.000
402	A	402	GLY	0	-0.009	0.037	24.608	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	403	ARG	1	0.980	1.004	16.792	-0.349	-0.349	0.000	0.000	0.000	0.000
404	A	418	ASN	0	0.014	-0.027	37.599	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	419	LEU	0	0.035	0.022	36.300	0.000	0.000	0.000	0.000	0.000	0.000
406	A	420	VAL	0	0.031	-0.008	39.070	0.001	0.001	0.000	0.000	0.000	0.000
407	A	421	LYS	1	0.925	0.972	42.045	-0.067	-0.067	0.000	0.000	0.000	0.000
408	A	422	GLU	-1	-0.819	-0.908	38.031	0.077	0.077	0.000	0.000	0.000	0.000
409	A	423	LEU	0	-0.057	-0.027	38.269	0.000	0.000	0.000	0.000	0.000	0.000
410	A	424	ALA	0	-0.008	-0.003	41.558	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	425	GLU	-1	-0.917	-0.953	42.657	0.053	0.053	0.000	0.000	0.000	0.000
412	A	426	ARG	1	0.819	0.938	34.757	-0.085	-0.085	0.000	0.000	0.000	0.000
413	A	427	GLY	0	-0.009	-0.008	41.860	0.000	0.000	0.000	0.000	0.000	0.000
414	A	428	ILE	0	-0.023	-0.004	39.479	0.002	0.002	0.000	0.000	0.000	0.000
415	A	429	LEU	0	-0.028	0.004	43.922	0.000	0.000	0.000	0.000	0.000	0.000
416	A	430	VAL	0	0.011	0.000	42.848	0.003	0.003	0.000	0.000	0.000	0.000
417	A	431	ARG	1	0.801	0.889	45.577	-0.059	-0.059	0.000	0.000	0.000	0.000
418	A	432	ALA	0	0.006	0.004	44.558	0.004	0.004	0.000	0.000	0.000	0.000
419	A	433	ALA	0	0.022	0.028	45.998	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	449	VAL	0	0.002	-0.018	24.674	0.000	0.000	0.000	0.000	0.000	0.000
421	A	450	SER	0	-0.073	-0.076	24.437	0.010	0.010	0.000	0.000	0.000	0.000
422	A	451	LEU	0	0.097	0.038	19.075	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	452	VAL	0	0.002	0.020	19.810	0.007	0.007	0.000	0.000	0.000	0.000
424	A	453	VAL	0	0.040	0.006	20.639	0.002	0.002	0.000	0.000	0.000	0.000
425	A	454	GLU	-1	-0.945	-0.959	19.032	0.104	0.104	0.000	0.000	0.000	0.000
426	A	455	ALA	0	-0.010	-0.014	16.492	-0.007	-0.007	0.000	0.000	0.000	0.000
427	A	456	VAL	0	-0.009	-0.001	18.095	0.003	0.003	0.000	0.000	0.000	0.000
428	A	457	GLU	-1	-0.873	-0.943	20.296	0.085	0.085	0.000	0.000	0.000	0.000
429	A	458	GLY	0	-0.002	0.001	18.562	-0.010	-0.010	0.000	0.000	0.000	0.000
430	A	459	ALA	0	-0.060	-0.037	16.257	-0.010	-0.010	0.000	0.000	0.000	0.000
431	A	460	GLY	0	-0.014	-0.009	17.668	0.004	0.004	0.000	0.000	0.000	0.000
432	A	461	ILE	0	-0.048	-0.015	19.011	-0.005	-0.005	0.000	0.000	0.000	0.000
433	A	462	GLY	0	0.065	0.011	22.221	0.007	0.007	0.000	0.000	0.000	0.000
434	A	463	LYS	1	0.924	0.994	24.868	-0.075	-0.075	0.000	0.000	0.000	0.000
435	A	464	LYS	1	0.903	0.964	25.949	-0.084	-0.084	0.000	0.000	0.000	0.000
436	A	465	VAL	0	0.014	0.020	28.768	-0.007	-0.007	0.000	0.000	0.000	0.000
437	A	466	ALA	0	0.011	0.000	32.506	-0.007	-0.007	0.000	0.000	0.000	0.000
438	A	467	ARG	1	0.857	0.937	31.248	-0.065	-0.065	0.000	0.000	0.000	0.000
439	A	468	LEU	0	-0.007	-0.003	33.815	-0.005	-0.005	0.000	0.000	0.000	0.000
440	A	469	ARG	1	0.917	0.963	35.494	-0.058	-0.058	0.000	0.000	0.000	0.000
441	A	470	PRO	0	-0.018	0.011	36.739	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	471	LEU	0	-0.002	0.002	39.765	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	472	ILE	0	-0.015	-0.009	43.445	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	473	VAL	0	-0.002	0.005	39.891	0.003	0.003	0.000	0.000	0.000	0.000
445	A	474	VAL	0	0.016	0.005	42.692	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	475	LYS	1	0.926	0.939	39.731	-0.087	-0.087	0.000	0.000	0.000	0.000
447	A	476	GLY	0	-0.012	0.009	41.772	-0.004	-0.004	0.000	0.000	0.000	0.000

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