FMO DATABASE

FMODB ID: RY5N8

Calculation Name: 2IOQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IOQ

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6Z3

Base Structure: X-ray

Registration Date: 2023-09-26

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	567
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11424416.174603
FMO2-HF: Nuclear repulsion	11197230.853317
FMO2-HF: Total energy	-227185.321286
FMO2-MP2: Total energy	-227857.675978

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:15:GLN)

Summations of interaction energy for fragment #1(A:15:GLN)

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.
-29.456	-24.381	11.127	-6.753	-9.451	0.025

Interaction energy analysis for fragmet #1(A:15:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.076 / q_NPA : 0.025

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	17	LEU	0	0.030	0.028	3.278	-3.696	-1.320	-0.010	-1.083	-1.283	0.003
4	A	18	HIS	0	-0.009	-0.016	1.943	-12.934	-13.705	10.657	-4.771	-5.116	0.022
5	A	19	LEU	0	0.018	0.019	2.594	-1.674	0.005	0.457	-0.506	-1.630	0.000
6	A	20	MET	0	-0.022	-0.002	5.619	0.047	0.047	0.000	0.000	0.000	0.000
7	A	21	ILE	0	-0.054	-0.008	7.945	0.005	0.005	0.000	0.000	0.000	0.000
8	A	22	HIS	0	0.050	-0.002	9.325	0.079	0.079	0.000	0.000	0.000	0.000
9	A	23	SER	0	-0.012	-0.037	8.586	-0.247	-0.247	0.000	0.000	0.000	0.000
10	A	24	LEU	0	-0.014	0.016	11.193	0.097	0.097	0.000	0.000	0.000	0.000
11	A	25	TYR	0	-0.004	0.018	11.940	-0.076	-0.076	0.000	0.000	0.000	0.000
12	A	26	SER	0	-0.105	-0.048	15.162	0.080	0.080	0.000	0.000	0.000	0.000
13	A	27	ASN	0	-0.083	-0.061	16.799	0.064	0.064	0.000	0.000	0.000	0.000
14	A	28	LYS	1	0.978	0.973	16.162	0.217	0.217	0.000	0.000	0.000	0.000
15	A	29	GLU	-1	-0.765	-0.875	17.010	-0.615	-0.615	0.000	0.000	0.000	0.000
16	A	30	ILE	0	-0.046	-0.008	10.533	-0.072	-0.072	0.000	0.000	0.000	0.000
17	A	31	PHE	0	0.052	0.023	13.712	-0.140	-0.140	0.000	0.000	0.000	0.000
18	A	32	LEU	0	-0.020	0.006	14.726	-0.087	-0.087	0.000	0.000	0.000	0.000
19	A	33	ARG	1	0.913	0.960	8.293	2.314	2.314	0.000	0.000	0.000	0.000
20	A	34	GLU	-1	-0.839	-0.925	9.103	-2.948	-2.948	0.000	0.000	0.000	0.000
21	A	35	LEU	0	0.021	0.017	12.160	-0.090	-0.090	0.000	0.000	0.000	0.000
22	A	36	ILE	0	-0.030	-0.010	14.870	0.054	0.054	0.000	0.000	0.000	0.000
23	A	37	SER	0	-0.051	-0.026	10.662	0.171	0.171	0.000	0.000	0.000	0.000
24	A	38	ASN	0	0.011	-0.027	11.009	0.133	0.133	0.000	0.000	0.000	0.000
25	A	39	ALA	0	-0.003	0.003	14.088	0.115	0.115	0.000	0.000	0.000	0.000
26	A	40	SER	0	-0.022	-0.019	16.145	0.118	0.118	0.000	0.000	0.000	0.000
27	A	41	ASP	-1	-0.829	-0.899	12.288	-1.613	-1.613	0.000	0.000	0.000	0.000
28	A	42	ALA	0	-0.047	-0.016	15.899	0.098	0.098	0.000	0.000	0.000	0.000
29	A	43	ALA	0	0.003	-0.007	18.263	0.094	0.094	0.000	0.000	0.000	0.000
30	A	44	ASP	-1	-0.898	-0.938	18.117	-0.736	-0.736	0.000	0.000	0.000	0.000
31	A	45	LYS	1	0.942	0.970	16.711	0.888	0.888	0.000	0.000	0.000	0.000
32	A	46	LEU	0	-0.038	-0.011	20.041	0.063	0.063	0.000	0.000	0.000	0.000
33	A	47	ARG	1	0.980	0.974	22.956	0.567	0.567	0.000	0.000	0.000	0.000
34	A	48	PHE	0	-0.055	-0.017	21.509	0.039	0.039	0.000	0.000	0.000	0.000
35	A	49	ARG	1	0.918	0.954	21.343	0.503	0.503	0.000	0.000	0.000	0.000
36	A	50	ALA	0	0.014	0.015	25.625	0.035	0.035	0.000	0.000	0.000	0.000
37	A	51	LEU	0	0.008	0.010	27.662	0.031	0.031	0.000	0.000	0.000	0.000
38	A	52	SER	0	-0.058	-0.032	28.443	0.027	0.027	0.000	0.000	0.000	0.000
39	A	53	ASN	0	-0.044	-0.032	30.862	0.020	0.020	0.000	0.000	0.000	0.000
40	A	54	PRO	0	0.047	0.022	31.902	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	55	ASP	-1	-0.882	-0.929	33.524	-0.215	-0.215	0.000	0.000	0.000	0.000
42	A	56	LEU	0	-0.063	-0.030	28.037	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	57	TYR	0	-0.008	-0.020	27.854	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	58	GLU	-1	-0.820	-0.910	31.393	-0.294	-0.294	0.000	0.000	0.000	0.000
45	A	59	GLY	0	-0.052	-0.007	34.220	0.007	0.007	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.941	-0.978	30.767	-0.331	-0.331	0.000	0.000	0.000	0.000
47	A	61	GLY	0	0.005	-0.009	31.423	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	62	GLU	-1	-0.977	-0.979	30.649	-0.356	-0.356	0.000	0.000	0.000	0.000
49	A	63	LEU	0	-0.025	-0.035	26.093	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	64	ARG	1	0.837	0.922	25.447	0.385	0.385	0.000	0.000	0.000	0.000
51	A	65	VAL	0	0.007	0.012	21.250	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	66	ARG	1	0.893	0.959	24.288	0.350	0.350	0.000	0.000	0.000	0.000
53	A	67	VAL	0	0.033	0.022	22.953	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	68	SER	0	-0.003	-0.008	25.641	0.042	0.042	0.000	0.000	0.000	0.000
55	A	69	PHE	0	0.072	0.018	26.867	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	70	ASP	-1	-0.790	-0.846	29.081	-0.202	-0.202	0.000	0.000	0.000	0.000
57	A	71	LYS	1	0.873	0.932	31.405	0.257	0.257	0.000	0.000	0.000	0.000
58	A	72	ASP	-1	-0.891	-0.944	33.581	-0.177	-0.177	0.000	0.000	0.000	0.000
59	A	73	LYS	1	0.731	0.828	31.890	0.209	0.209	0.000	0.000	0.000	0.000
60	A	74	ARG	1	0.777	0.895	27.578	0.217	0.217	0.000	0.000	0.000	0.000
61	A	75	THR	0	0.023	0.000	26.940	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	76	LEU	0	0.001	0.013	21.911	0.006	0.006	0.000	0.000	0.000	0.000
63	A	77	THR	0	0.005	-0.009	24.438	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	78	ILE	0	0.002	0.013	19.773	0.012	0.012	0.000	0.000	0.000	0.000
65	A	79	SER	0	0.015	0.010	22.417	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	80	ASP	-1	-0.850	-0.919	20.373	-0.679	-0.679	0.000	0.000	0.000	0.000
67	A	81	ASN	0	0.067	0.058	23.335	0.004	0.004	0.000	0.000	0.000	0.000
68	A	82	GLY	0	0.047	0.018	21.937	0.023	0.023	0.000	0.000	0.000	0.000
69	A	83	VAL	0	0.023	-0.014	20.218	0.049	0.049	0.000	0.000	0.000	0.000
70	A	84	GLY	0	0.008	0.031	21.965	0.042	0.042	0.000	0.000	0.000	0.000
71	A	85	MET	0	-0.055	-0.040	18.152	-0.069	-0.069	0.000	0.000	0.000	0.000
72	A	86	THR	0	0.058	0.014	21.675	0.047	0.047	0.000	0.000	0.000	0.000
73	A	87	ARG	1	1.008	0.981	22.074	0.170	0.170	0.000	0.000	0.000	0.000
74	A	88	ASP	-1	-0.898	-0.948	21.955	-0.249	-0.249	0.000	0.000	0.000	0.000
75	A	89	GLU	-1	-0.850	-0.906	18.525	-0.576	-0.576	0.000	0.000	0.000	0.000
76	A	90	VAL	0	-0.026	-0.020	17.532	-0.069	-0.069	0.000	0.000	0.000	0.000
77	A	91	ILE	0	-0.066	-0.043	18.424	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	92	ASP	-1	-0.901	-0.945	16.379	-0.256	-0.256	0.000	0.000	0.000	0.000
79	A	93	HIS	1	0.824	0.916	13.546	0.746	0.746	0.000	0.000	0.000	0.000
80	A	94	LEU	0	0.068	0.030	13.709	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	95	GLY	0	-0.008	-0.002	15.628	0.040	0.040	0.000	0.000	0.000	0.000
82	A	96	THR	0	-0.085	-0.050	10.828	0.138	0.138	0.000	0.000	0.000	0.000
83	A	97	ILE	0	-0.090	-0.039	10.877	0.062	0.062	0.000	0.000	0.000	0.000
84	A	98	ALA	0	-0.009	0.010	12.399	0.084	0.084	0.000	0.000	0.000	0.000
85	A	99	LYS	1	0.865	0.932	14.471	0.042	0.042	0.000	0.000	0.000	0.000
86	A	115	LYS	1	0.977	0.980	9.217	0.123	0.123	0.000	0.000	0.000	0.000
87	A	116	ASP	-1	-0.835	-0.931	8.801	-0.095	-0.095	0.000	0.000	0.000	0.000
88	A	117	SER	0	0.018	-0.003	4.309	-0.410	-0.360	-0.001	-0.018	-0.031	0.000
89	A	118	GLN	0	0.022	0.011	4.832	-2.070	-1.974	-0.001	-0.002	-0.093	0.000
90	A	119	LEU	0	-0.047	-0.016	7.469	-0.120	-0.120	0.000	0.000	0.000	0.000
91	A	120	ILE	0	-0.050	-0.037	3.882	-0.347	-0.097	0.001	-0.029	-0.222	0.000
92	A	121	GLY	0	-0.010	0.002	4.049	-1.632	-1.510	-0.001	-0.021	-0.101	0.000
93	A	122	GLN	0	0.002	-0.005	4.637	-2.015	-1.925	-0.001	-0.006	-0.082	0.000
94	A	123	PHE	0	0.007	0.010	7.291	0.308	0.308	0.000	0.000	0.000	0.000
95	A	124	GLY	0	-0.015	-0.001	6.556	0.461	0.461	0.000	0.000	0.000	0.000
96	A	125	VAL	0	0.014	0.004	5.302	0.665	0.665	0.000	0.000	0.000	0.000
97	A	126	GLY	0	0.099	0.045	7.965	0.604	0.604	0.000	0.000	0.000	0.000
98	A	127	PHE	0	0.021	0.033	10.637	0.319	0.319	0.000	0.000	0.000	0.000
99	A	128	TYR	0	0.047	0.013	9.829	0.246	0.246	0.000	0.000	0.000	0.000
100	A	129	SER	0	-0.022	-0.032	11.323	0.202	0.202	0.000	0.000	0.000	0.000
101	A	130	ALA	0	0.014	0.001	13.050	0.166	0.166	0.000	0.000	0.000	0.000
102	A	131	PHE	0	-0.042	-0.021	15.089	0.110	0.110	0.000	0.000	0.000	0.000
103	A	132	ILE	0	-0.065	-0.019	14.613	0.116	0.116	0.000	0.000	0.000	0.000
104	A	133	VAL	0	-0.006	-0.004	17.266	0.073	0.073	0.000	0.000	0.000	0.000
105	A	134	ALA	0	-0.036	-0.025	19.500	0.048	0.048	0.000	0.000	0.000	0.000
106	A	135	ASP	-1	-0.901	-0.971	20.357	-0.240	-0.240	0.000	0.000	0.000	0.000
107	A	136	LYS	1	0.919	0.982	22.584	0.309	0.309	0.000	0.000	0.000	0.000
108	A	137	VAL	0	-0.043	-0.019	18.124	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	138	THR	0	0.012	-0.006	21.166	0.032	0.032	0.000	0.000	0.000	0.000
110	A	139	VAL	0	-0.054	-0.024	18.957	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	140	ARG	1	0.976	0.977	22.017	0.371	0.371	0.000	0.000	0.000	0.000
112	A	141	THR	0	0.003	0.013	21.788	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	142	ARG	1	0.781	0.855	24.475	0.333	0.333	0.000	0.000	0.000	0.000
114	A	143	ALA	0	-0.014	0.008	23.742	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	144	ALA	0	-0.022	-0.024	25.226	0.032	0.032	0.000	0.000	0.000	0.000
116	A	145	GLY	0	-0.046	-0.008	27.235	0.000	0.000	0.000	0.000	0.000	0.000
117	A	146	GLU	-1	-0.967	-0.970	27.434	-0.238	-0.238	0.000	0.000	0.000	0.000
118	A	147	LYS	1	0.993	0.995	30.497	0.180	0.180	0.000	0.000	0.000	0.000
119	A	148	PRO	0	0.055	0.040	32.258	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	149	GLU	-1	-0.927	-0.980	33.005	-0.174	-0.174	0.000	0.000	0.000	0.000
121	A	150	ASN	0	-0.090	-0.040	29.938	0.007	0.007	0.000	0.000	0.000	0.000
122	A	151	GLY	0	0.020	0.019	28.197	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	152	VAL	0	-0.015	-0.013	24.039	0.016	0.016	0.000	0.000	0.000	0.000
124	A	153	PHE	0	-0.037	-0.012	25.491	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	154	TRP	0	0.040	-0.002	17.361	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	155	GLU	-1	-0.845	-0.916	22.512	-0.272	-0.272	0.000	0.000	0.000	0.000
127	A	156	SER	0	-0.039	-0.052	19.597	0.023	0.023	0.000	0.000	0.000	0.000
128	A	157	ALA	0	0.065	0.041	21.432	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	158	GLY	0	-0.003	0.003	17.770	0.020	0.020	0.000	0.000	0.000	0.000
130	A	159	GLU	-1	-0.906	-0.950	17.564	0.052	0.052	0.000	0.000	0.000	0.000
131	A	160	GLY	0	-0.020	0.003	18.327	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	161	GLU	-1	-0.994	-1.003	19.408	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	162	TYR	0	0.012	0.025	19.195	-0.046	-0.046	0.000	0.000	0.000	0.000
134	A	163	THR	0	-0.014	-0.003	21.300	0.038	0.038	0.000	0.000	0.000	0.000
135	A	164	VAL	0	-0.002	-0.003	22.881	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	165	ALA	0	-0.056	-0.031	24.918	0.030	0.030	0.000	0.000	0.000	0.000
137	A	166	ASP	-1	-0.891	-0.950	28.206	-0.219	-0.219	0.000	0.000	0.000	0.000
138	A	167	ILE	0	-0.065	-0.023	28.060	0.013	0.013	0.000	0.000	0.000	0.000
139	A	168	THR	0	0.011	-0.002	31.303	0.000	0.000	0.000	0.000	0.000	0.000
140	A	169	LYS	1	0.720	0.878	26.486	0.377	0.377	0.000	0.000	0.000	0.000
141	A	170	GLU	-1	-0.925	-0.967	31.587	-0.225	-0.225	0.000	0.000	0.000	0.000
142	A	171	ASP	-1	-0.855	-0.902	29.196	-0.339	-0.339	0.000	0.000	0.000	0.000
143	A	172	ARG	1	0.908	0.955	26.639	0.394	0.394	0.000	0.000	0.000	0.000
144	A	173	GLY	0	-0.050	-0.015	24.185	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	174	THR	0	-0.006	-0.038	20.043	0.043	0.043	0.000	0.000	0.000	0.000
146	A	175	GLU	-1	-0.924	-0.946	23.083	-0.374	-0.374	0.000	0.000	0.000	0.000
147	A	176	ILE	0	-0.014	-0.015	17.670	0.010	0.010	0.000	0.000	0.000	0.000
148	A	177	THR	0	0.002	-0.009	21.851	0.016	0.016	0.000	0.000	0.000	0.000
149	A	178	LEU	0	-0.036	-0.027	18.963	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	179	HIS	0	-0.017	-0.008	23.137	0.018	0.018	0.000	0.000	0.000	0.000
151	A	180	LEU	0	0.019	0.023	23.640	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	181	ARG	1	0.923	0.995	20.359	0.284	0.284	0.000	0.000	0.000	0.000
153	A	182	GLU	-1	-0.879	-0.933	25.375	-0.170	-0.170	0.000	0.000	0.000	0.000
154	A	183	GLY	0	0.019	0.014	28.038	0.008	0.008	0.000	0.000	0.000	0.000
155	A	184	GLU	-1	-0.914	-0.954	23.440	-0.289	-0.289	0.000	0.000	0.000	0.000
156	A	185	ASP	-1	-0.907	-0.973	26.489	-0.236	-0.236	0.000	0.000	0.000	0.000
157	A	186	GLU	-1	-0.881	-0.925	24.477	-0.335	-0.335	0.000	0.000	0.000	0.000
158	A	187	PHE	0	-0.057	-0.042	20.978	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	188	LEU	0	-0.057	-0.034	25.845	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	189	ASP	-1	-0.866	-0.931	28.800	-0.233	-0.233	0.000	0.000	0.000	0.000
161	A	190	ASP	-1	-0.930	-0.978	29.166	-0.309	-0.309	0.000	0.000	0.000	0.000
162	A	191	TRP	0	0.019	0.000	29.678	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	192	ARG	1	0.884	0.967	22.491	0.365	0.365	0.000	0.000	0.000	0.000
164	A	193	VAL	0	0.077	0.028	24.569	-0.041	-0.041	0.000	0.000	0.000	0.000
165	A	194	ARG	1	0.968	0.987	24.616	0.270	0.270	0.000	0.000	0.000	0.000
166	A	195	SER	0	-0.008	-0.003	24.725	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	196	ILE	0	-0.033	-0.020	20.002	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	197	ILE	0	0.002	0.010	20.694	-0.073	-0.073	0.000	0.000	0.000	0.000
169	A	198	SER	0	0.015	0.014	21.388	-0.047	-0.047	0.000	0.000	0.000	0.000
170	A	199	LYS	1	0.844	0.931	17.359	0.715	0.715	0.000	0.000	0.000	0.000
171	A	200	TYR	0	0.015	-0.016	15.270	-0.058	-0.058	0.000	0.000	0.000	0.000
172	A	201	SER	0	0.003	-0.036	18.893	0.003	0.003	0.000	0.000	0.000	0.000
173	A	202	ASP	-1	-0.812	-0.879	21.220	-0.451	-0.451	0.000	0.000	0.000	0.000
174	A	203	HIS	0	-0.075	-0.024	15.050	0.022	0.022	0.000	0.000	0.000	0.000
175	A	204	ILE	0	-0.007	0.015	17.314	-0.049	-0.049	0.000	0.000	0.000	0.000
176	A	205	ALA	0	-0.005	-0.007	19.778	0.071	0.071	0.000	0.000	0.000	0.000
177	A	206	LEU	0	-0.020	-0.001	20.823	0.058	0.058	0.000	0.000	0.000	0.000
178	A	207	PRO	0	0.032	0.004	22.835	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	208	VAL	0	0.027	0.014	21.593	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	209	GLU	-1	-0.935	-0.980	24.749	-0.326	-0.326	0.000	0.000	0.000	0.000
181	A	210	ILE	0	-0.008	-0.016	26.659	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	211	GLU	-1	-0.829	-0.905	28.901	-0.257	-0.257	0.000	0.000	0.000	0.000
183	A	212	LYS	1	0.821	0.918	31.804	0.244	0.244	0.000	0.000	0.000	0.000
184	A	213	ARG	1	0.845	0.894	34.595	0.238	0.238	0.000	0.000	0.000	0.000
185	A	214	GLU	-1	-0.927	-0.964	37.659	-0.182	-0.182	0.000	0.000	0.000	0.000
186	A	215	GLU	-1	-0.916	-0.975	39.751	-0.186	-0.186	0.000	0.000	0.000	0.000
187	A	216	LYS	1	0.840	0.924	43.508	0.152	0.152	0.000	0.000	0.000	0.000
188	A	217	ASP	-1	-0.933	-0.978	47.112	-0.122	-0.122	0.000	0.000	0.000	0.000
189	A	218	GLY	0	-0.032	-0.008	48.366	0.005	0.005	0.000	0.000	0.000	0.000
190	A	219	GLU	-1	-0.949	-0.962	46.293	-0.143	-0.143	0.000	0.000	0.000	0.000
191	A	220	THR	0	0.006	0.000	40.889	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	221	VAL	0	0.005	0.010	41.086	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	222	ILE	0	0.026	0.020	35.624	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	223	SER	0	-0.052	-0.032	36.624	0.004	0.004	0.000	0.000	0.000	0.000
195	A	224	TRP	0	-0.017	-0.006	28.984	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	225	GLU	-1	-0.855	-0.907	32.092	-0.260	-0.260	0.000	0.000	0.000	0.000
197	A	226	LYS	1	0.952	0.974	28.522	0.313	0.313	0.000	0.000	0.000	0.000
198	A	227	ILE	0	-0.019	-0.009	26.251	0.024	0.024	0.000	0.000	0.000	0.000
199	A	228	ASN	0	-0.021	-0.014	22.877	0.021	0.021	0.000	0.000	0.000	0.000
200	A	229	LYS	1	0.812	0.893	25.674	0.449	0.449	0.000	0.000	0.000	0.000
201	A	230	ALA	0	-0.043	0.001	24.905	0.018	0.018	0.000	0.000	0.000	0.000
202	A	231	GLN	0	0.039	-0.011	24.688	0.044	0.044	0.000	0.000	0.000	0.000
203	A	232	ALA	0	0.021	0.018	22.548	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	233	LEU	0	0.054	0.052	19.679	0.048	0.048	0.000	0.000	0.000	0.000
205	A	234	TRP	0	-0.010	-0.029	19.980	0.029	0.029	0.000	0.000	0.000	0.000
206	A	235	THR	0	-0.038	-0.023	23.138	0.048	0.048	0.000	0.000	0.000	0.000
207	A	236	ARG	1	0.865	0.941	24.664	0.456	0.456	0.000	0.000	0.000	0.000
208	A	237	ASN	0	-0.030	-0.025	27.250	0.003	0.003	0.000	0.000	0.000	0.000
209	A	238	LYS	1	0.919	0.954	26.732	0.230	0.230	0.000	0.000	0.000	0.000
210	A	239	SER	0	-0.030	-0.011	27.509	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	240	GLU	-1	-0.878	-0.944	28.929	-0.272	-0.272	0.000	0.000	0.000	0.000
212	A	241	ILE	0	-0.102	-0.024	22.556	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	242	THR	0	0.016	0.026	22.713	0.023	0.023	0.000	0.000	0.000	0.000
214	A	243	ASP	-1	-0.813	-0.931	21.175	-0.353	-0.353	0.000	0.000	0.000	0.000
215	A	244	GLU	-1	-0.923	-0.969	19.309	-0.485	-0.485	0.000	0.000	0.000	0.000
216	A	245	GLU	-1	-0.805	-0.908	18.224	-0.532	-0.532	0.000	0.000	0.000	0.000
217	A	246	TYR	0	-0.008	-0.068	18.269	-0.063	-0.063	0.000	0.000	0.000	0.000
218	A	247	LYS	1	0.935	0.970	15.160	0.372	0.372	0.000	0.000	0.000	0.000
219	A	248	GLU	-1	-0.864	-0.958	13.704	-1.261	-1.261	0.000	0.000	0.000	0.000
220	A	249	PHE	0	-0.026	-0.009	13.630	-0.187	-0.187	0.000	0.000	0.000	0.000
221	A	250	TYR	0	-0.026	-0.061	8.092	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	251	LYS	1	0.888	0.986	9.291	1.188	1.188	0.000	0.000	0.000	0.000
223	A	252	HIS	0	-0.057	-0.021	9.165	-0.522	-0.522	0.000	0.000	0.000	0.000
224	A	253	ILE	0	-0.093	-0.029	11.206	-0.044	-0.044	0.000	0.000	0.000	0.000
225	A	254	ALA	0	-0.032	-0.014	8.258	0.107	0.107	0.000	0.000	0.000	0.000
226	A	255	HIS	0	0.000	0.009	4.977	-0.715	-0.715	0.000	0.000	0.000	0.000
227	A	256	ASP	-1	-0.766	-0.849	4.030	-5.907	-5.636	0.000	-0.062	-0.209	0.000
228	A	257	PHE	0	-0.072	-0.091	5.138	1.005	1.005	0.000	0.000	0.000	0.000
229	A	258	ASN	0	0.004	0.017	6.729	0.509	0.509	0.000	0.000	0.000	0.000
230	A	259	ASP	-1	-0.924	-0.974	9.106	-0.881	-0.881	0.000	0.000	0.000	0.000
231	A	260	PRO	0	-0.041	-0.011	12.201	0.132	0.132	0.000	0.000	0.000	0.000
232	A	261	LEU	0	-0.029	-0.013	13.157	0.068	0.068	0.000	0.000	0.000	0.000
233	A	262	THR	0	-0.052	-0.040	16.083	0.002	0.002	0.000	0.000	0.000	0.000
234	A	263	TRP	0	0.024	0.002	17.732	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	264	SER	0	-0.041	-0.040	19.371	0.061	0.061	0.000	0.000	0.000	0.000
236	A	265	HIS	0	-0.010	0.089	22.206	-0.025	-0.025	0.000	0.000	0.000	0.000
237	A	266	ASN	0	-0.071	-0.059	23.829	0.034	0.034	0.000	0.000	0.000	0.000
238	A	267	ARG	1	0.991	0.995	26.539	0.240	0.240	0.000	0.000	0.000	0.000
239	A	268	VAL	0	-0.078	-0.037	29.086	0.020	0.020	0.000	0.000	0.000	0.000
240	A	269	GLU	-1	-0.864	-0.902	31.701	-0.193	-0.193	0.000	0.000	0.000	0.000
241	A	270	GLY	0	-0.016	-0.012	34.916	0.011	0.011	0.000	0.000	0.000	0.000
242	A	271	LYS	1	0.875	0.931	37.022	0.110	0.110	0.000	0.000	0.000	0.000
243	A	272	GLN	0	-0.022	-0.022	31.877	0.000	0.000	0.000	0.000	0.000	0.000
244	A	273	GLU	-1	-0.869	-0.923	32.019	-0.201	-0.201	0.000	0.000	0.000	0.000
245	A	274	TYR	0	-0.009	-0.017	26.553	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	275	THR	0	-0.029	-0.013	24.696	0.017	0.017	0.000	0.000	0.000	0.000
247	A	276	SER	0	-0.063	-0.032	22.873	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	277	LEU	0	-0.010	0.002	18.457	0.039	0.039	0.000	0.000	0.000	0.000
249	A	278	LEU	0	-0.038	-0.005	17.728	-0.054	-0.054	0.000	0.000	0.000	0.000
250	A	279	TYR	0	0.026	-0.015	14.011	0.021	0.021	0.000	0.000	0.000	0.000
251	A	280	ILE	0	0.016	0.004	14.594	0.041	0.041	0.000	0.000	0.000	0.000
252	A	281	PRO	0	0.033	0.022	9.446	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	282	SER	0	-0.011	-0.001	11.030	0.191	0.191	0.000	0.000	0.000	0.000
254	A	283	GLN	0	0.028	-0.003	7.843	-0.339	-0.339	0.000	0.000	0.000	0.000
255	A	284	ALA	0	-0.027	0.000	8.442	-0.181	-0.181	0.000	0.000	0.000	0.000
256	A	285	PRO	0	-0.004	-0.009	5.314	0.626	0.626	0.000	0.000	0.000	0.000
257	A	286	TRP	0	0.019	0.003	3.164	-1.913	-1.001	0.026	-0.255	-0.684	0.000
258	A	287	ASP	-1	-0.940	-0.970	5.701	0.829	0.829	0.000	0.000	0.000	0.000
259	A	288	MET	0	-0.029	0.007	8.096	-0.567	-0.567	0.000	0.000	0.000	0.000
260	A	289	TRP	0	-0.030	-0.030	10.653	-0.336	-0.336	0.000	0.000	0.000	0.000
261	A	290	ASN	0	0.019	0.029	8.984	0.038	0.038	0.000	0.000	0.000	0.000
262	A	291	ARG	1	0.890	0.941	12.374	-0.378	-0.378	0.000	0.000	0.000	0.000
263	A	292	ASP	-1	-0.958	-1.000	10.720	0.133	0.133	0.000	0.000	0.000	0.000
264	A	293	HIS	0	-0.024	0.006	11.138	0.137	0.137	0.000	0.000	0.000	0.000
265	A	294	LYS	1	0.951	0.977	6.829	2.300	2.300	0.000	0.000	0.000	0.000
266	A	295	HIS	0	-0.032	-0.017	10.471	-0.211	-0.211	0.000	0.000	0.000	0.000
267	A	296	GLY	0	0.079	0.041	12.786	-0.034	-0.034	0.000	0.000	0.000	0.000
268	A	297	LEU	0	-0.086	-0.057	14.096	-0.094	-0.094	0.000	0.000	0.000	0.000
269	A	298	LYS	1	0.943	0.976	13.141	1.330	1.330	0.000	0.000	0.000	0.000
270	A	299	LEU	0	-0.016	-0.005	17.124	0.053	0.053	0.000	0.000	0.000	0.000
271	A	300	TYR	0	-0.040	-0.025	18.432	-0.033	-0.033	0.000	0.000	0.000	0.000
272	A	301	VAL	0	0.003	-0.008	23.016	0.033	0.033	0.000	0.000	0.000	0.000
273	A	302	GLN	0	0.012	0.006	26.729	0.010	0.010	0.000	0.000	0.000	0.000
274	A	303	ARG	1	0.858	0.936	25.369	0.360	0.360	0.000	0.000	0.000	0.000
275	A	304	VAL	0	-0.006	-0.002	24.544	-0.036	-0.036	0.000	0.000	0.000	0.000
276	A	305	PHE	0	0.001	0.003	16.164	0.027	0.027	0.000	0.000	0.000	0.000
277	A	306	ILE	0	-0.016	-0.009	20.919	0.042	0.042	0.000	0.000	0.000	0.000
278	A	307	MET	0	-0.059	-0.041	18.735	0.042	0.042	0.000	0.000	0.000	0.000
279	A	308	ASP	-1	-0.831	-0.922	12.810	-1.352	-1.352	0.000	0.000	0.000	0.000
280	A	309	ASP	-1	-0.901	-0.942	11.560	-1.241	-1.241	0.000	0.000	0.000	0.000
281	A	310	ALA	0	0.023	0.021	14.563	0.110	0.110	0.000	0.000	0.000	0.000
282	A	311	GLU	-1	-0.926	-0.968	16.179	-0.183	-0.183	0.000	0.000	0.000	0.000
283	A	312	GLN	0	-0.034	-0.015	18.644	0.026	0.026	0.000	0.000	0.000	0.000
284	A	313	PHE	0	-0.057	-0.048	20.773	0.041	0.041	0.000	0.000	0.000	0.000
285	A	314	MET	0	0.046	0.021	17.995	0.002	0.002	0.000	0.000	0.000	0.000
286	A	315	PRO	0	-0.018	0.013	20.659	0.011	0.011	0.000	0.000	0.000	0.000
287	A	316	ASN	0	0.063	0.026	19.618	-0.032	-0.032	0.000	0.000	0.000	0.000
288	A	317	TYR	0	0.041	0.032	19.337	0.040	0.040	0.000	0.000	0.000	0.000
289	A	318	LEU	0	-0.017	-0.032	18.756	0.013	0.013	0.000	0.000	0.000	0.000
290	A	319	ARG	1	0.806	0.899	14.420	-0.409	-0.409	0.000	0.000	0.000	0.000
291	A	320	PHE	0	-0.014	0.001	12.665	-0.051	-0.051	0.000	0.000	0.000	0.000
292	A	321	VAL	0	-0.051	-0.018	12.903	-0.094	-0.094	0.000	0.000	0.000	0.000
293	A	322	ARG	1	0.929	0.968	7.794	1.173	1.173	0.000	0.000	0.000	0.000
294	A	323	GLY	0	0.024	0.010	13.453	0.026	0.026	0.000	0.000	0.000	0.000
295	A	324	LEU	0	0.005	0.014	15.572	-0.019	-0.019	0.000	0.000	0.000	0.000
296	A	325	ILE	0	-0.045	-0.030	18.316	0.064	0.064	0.000	0.000	0.000	0.000
297	A	326	ASP	-1	-0.816	-0.894	22.019	-0.399	-0.399	0.000	0.000	0.000	0.000
298	A	327	SER	0	0.012	-0.005	24.781	0.036	0.036	0.000	0.000	0.000	0.000
299	A	328	SER	0	0.018	0.003	27.810	-0.019	-0.019	0.000	0.000	0.000	0.000
300	A	329	ASP	-1	-0.877	-0.945	30.937	-0.194	-0.194	0.000	0.000	0.000	0.000
301	A	330	LEU	0	-0.057	-0.027	26.967	0.013	0.013	0.000	0.000	0.000	0.000
302	A	331	PRO	0	0.000	-0.005	30.781	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	332	LEU	0	0.059	0.037	29.452	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	333	ASN	0	-0.045	-0.016	29.551	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	334	VAL	0	0.014	0.015	25.725	0.021	0.021	0.000	0.000	0.000	0.000
306	A	335	SER	0	0.066	0.030	25.746	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	336	ARG	1	1.009	0.981	20.828	0.158	0.158	0.000	0.000	0.000	0.000
308	A	337	GLU	-1	-0.933	-0.963	24.410	-0.094	-0.094	0.000	0.000	0.000	0.000
309	A	338	ILE	0	0.015	0.011	27.715	0.013	0.013	0.000	0.000	0.000	0.000
310	A	339	LEU	0	-0.037	-0.013	23.451	0.013	0.013	0.000	0.000	0.000	0.000
311	A	340	GLN	0	0.000	-0.010	25.287	0.007	0.007	0.000	0.000	0.000	0.000
312	A	341	ASP	-1	-0.892	-0.924	27.097	-0.062	-0.062	0.000	0.000	0.000	0.000
313	A	342	SER	0	-0.091	-0.028	30.593	0.011	0.011	0.000	0.000	0.000	0.000
314	A	343	THR	0	-0.003	-0.024	31.450	0.006	0.006	0.000	0.000	0.000	0.000
315	A	344	VAL	0	0.003	-0.006	30.146	0.005	0.005	0.000	0.000	0.000	0.000
316	A	345	THR	0	0.035	0.011	25.982	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	346	ARG	1	0.986	1.003	27.819	0.071	0.071	0.000	0.000	0.000	0.000
318	A	347	ASN	0	-0.036	-0.020	29.306	0.014	0.014	0.000	0.000	0.000	0.000
319	A	348	LEU	0	0.023	0.013	25.622	0.005	0.005	0.000	0.000	0.000	0.000
320	A	349	ARG	1	0.992	1.005	24.193	0.067	0.067	0.000	0.000	0.000	0.000
321	A	350	ASN	0	0.012	0.014	25.774	0.005	0.005	0.000	0.000	0.000	0.000
322	A	351	ALA	0	-0.056	-0.023	27.907	0.008	0.008	0.000	0.000	0.000	0.000
323	A	352	LEU	0	0.046	0.009	21.947	0.003	0.003	0.000	0.000	0.000	0.000
324	A	353	THR	0	0.016	-0.007	23.615	0.004	0.004	0.000	0.000	0.000	0.000
325	A	354	LYS	1	0.945	0.981	24.508	0.073	0.073	0.000	0.000	0.000	0.000
326	A	355	ARG	1	0.935	0.977	23.876	0.181	0.181	0.000	0.000	0.000	0.000
327	A	356	VAL	0	0.026	0.020	19.879	-0.011	-0.011	0.000	0.000	0.000	0.000
328	A	357	LEU	0	0.027	0.009	22.509	0.011	0.011	0.000	0.000	0.000	0.000
329	A	358	GLN	0	-0.061	-0.034	24.850	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	359	MET	0	-0.057	0.000	19.297	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	360	LEU	0	-0.005	0.017	19.520	0.001	0.001	0.000	0.000	0.000	0.000
332	A	361	GLU	-1	-0.908	-0.956	23.131	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	362	LYS	1	0.879	0.940	25.333	0.147	0.147	0.000	0.000	0.000	0.000
334	A	363	LEU	0	0.021	0.013	19.699	0.000	0.000	0.000	0.000	0.000	0.000
335	A	364	ALA	0	-0.060	-0.036	24.019	0.015	0.015	0.000	0.000	0.000	0.000
336	A	365	LYS	1	0.859	0.924	25.734	0.000	0.000	0.000	0.000	0.000	0.000
337	A	366	ASP	-1	-0.916	-0.938	25.930	-0.096	-0.096	0.000	0.000	0.000	0.000
338	A	367	ASP	-1	-0.883	-0.955	23.199	-0.046	-0.046	0.000	0.000	0.000	0.000
339	A	368	ALA	0	0.023	0.000	23.735	0.011	0.011	0.000	0.000	0.000	0.000
340	A	369	GLU	-1	-0.915	-0.947	21.915	0.114	0.114	0.000	0.000	0.000	0.000
341	A	370	LYS	1	0.938	0.968	19.190	0.191	0.191	0.000	0.000	0.000	0.000
342	A	371	TYR	0	-0.042	-0.025	19.302	0.025	0.025	0.000	0.000	0.000	0.000
343	A	372	GLN	0	0.005	0.013	20.694	0.014	0.014	0.000	0.000	0.000	0.000
344	A	373	THR	0	-0.007	-0.004	15.887	0.063	0.063	0.000	0.000	0.000	0.000
345	A	374	PHE	0	0.033	-0.005	16.391	0.075	0.075	0.000	0.000	0.000	0.000
346	A	375	TRP	0	0.014	0.014	17.189	0.060	0.060	0.000	0.000	0.000	0.000
347	A	376	GLN	0	-0.019	-0.025	17.390	0.021	0.021	0.000	0.000	0.000	0.000
348	A	377	GLN	0	-0.038	-0.005	11.789	0.213	0.213	0.000	0.000	0.000	0.000
349	A	378	PHE	0	0.019	0.008	11.232	0.097	0.097	0.000	0.000	0.000	0.000
350	A	379	GLY	0	0.004	0.011	16.289	-0.039	-0.039	0.000	0.000	0.000	0.000
351	A	380	LEU	0	-0.064	-0.044	17.113	-0.037	-0.037	0.000	0.000	0.000	0.000
352	A	381	VAL	0	0.010	0.015	15.271	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	382	LEU	0	0.035	0.015	18.632	-0.052	-0.052	0.000	0.000	0.000	0.000
354	A	383	LYS	1	0.859	0.939	21.365	-0.319	-0.319	0.000	0.000	0.000	0.000
355	A	384	GLU	-1	-0.817	-0.900	19.320	0.310	0.310	0.000	0.000	0.000	0.000
356	A	385	GLY	0	-0.031	-0.034	23.650	-0.022	-0.022	0.000	0.000	0.000	0.000
357	A	386	PRO	0	-0.052	-0.036	25.312	-0.017	-0.017	0.000	0.000	0.000	0.000
358	A	387	ALA	0	-0.002	0.013	27.706	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	388	GLU	-1	-0.955	-0.960	24.283	0.066	0.066	0.000	0.000	0.000	0.000
360	A	389	ASP	-1	-0.858	-0.937	26.884	-0.027	-0.027	0.000	0.000	0.000	0.000
361	A	390	PHE	0	0.026	0.014	28.741	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	391	ALA	0	-0.014	-0.009	31.708	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	392	ASN	0	-0.085	-0.061	29.047	-0.010	-0.010	0.000	0.000	0.000	0.000
364	A	393	GLN	0	0.059	0.032	30.528	0.002	0.002	0.000	0.000	0.000	0.000
365	A	394	GLU	-1	-0.941	-0.973	31.247	0.024	0.024	0.000	0.000	0.000	0.000
366	A	395	ALA	0	0.007	-0.006	29.679	0.006	0.006	0.000	0.000	0.000	0.000
367	A	396	ILE	0	0.015	0.000	25.779	0.004	0.004	0.000	0.000	0.000	0.000
368	A	397	ALA	0	0.039	0.023	27.602	0.015	0.015	0.000	0.000	0.000	0.000
369	A	398	LYS	1	0.908	0.967	29.529	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	399	LEU	0	-0.018	-0.013	24.127	0.001	0.001	0.000	0.000	0.000	0.000
371	A	400	LEU	0	-0.040	0.003	25.589	0.020	0.020	0.000	0.000	0.000	0.000
372	A	401	ARG	1	0.867	0.933	24.983	-0.114	-0.114	0.000	0.000	0.000	0.000
373	A	402	PHE	0	0.016	0.014	25.976	0.026	0.026	0.000	0.000	0.000	0.000
374	A	403	ALA	0	0.078	0.040	28.150	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	404	SER	0	0.023	0.005	29.936	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	405	THR	0	0.011	-0.005	33.704	0.001	0.001	0.000	0.000	0.000	0.000
377	A	406	HIS	0	-0.038	0.009	35.469	0.000	0.000	0.000	0.000	0.000	0.000
378	A	407	THR	0	-0.002	-0.020	33.195	-0.008	-0.008	0.000	0.000	0.000	0.000
379	A	408	ASP	-1	-0.983	-0.966	33.583	0.167	0.167	0.000	0.000	0.000	0.000
380	A	409	SER	0	0.025	-0.003	29.172	0.019	0.019	0.000	0.000	0.000	0.000
381	A	410	SER	0	-0.036	-0.036	26.182	-0.010	-0.010	0.000	0.000	0.000	0.000
382	A	411	ALA	0	0.010	0.008	25.415	0.016	0.016	0.000	0.000	0.000	0.000
383	A	412	GLN	0	-0.040	-0.026	21.970	-0.031	-0.031	0.000	0.000	0.000	0.000
384	A	413	THR	0	0.020	0.007	25.880	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	414	VAL	0	0.025	0.037	27.962	-0.017	-0.017	0.000	0.000	0.000	0.000
386	A	415	SER	0	0.050	0.006	29.583	0.007	0.007	0.000	0.000	0.000	0.000
387	A	416	LEU	0	0.036	0.007	31.264	0.000	0.000	0.000	0.000	0.000	0.000
388	A	417	GLU	-1	-0.900	-0.956	33.701	0.022	0.022	0.000	0.000	0.000	0.000
389	A	418	ASP	-1	-0.920	-0.957	33.266	0.073	0.073	0.000	0.000	0.000	0.000
390	A	419	TYR	0	-0.015	0.004	35.602	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	420	VAL	0	0.050	0.007	37.280	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	421	SER	0	-0.076	-0.035	38.851	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	422	ARG	1	0.828	0.920	35.316	-0.091	-0.091	0.000	0.000	0.000	0.000
394	A	423	MET	0	-0.103	-0.016	41.452	0.000	0.000	0.000	0.000	0.000	0.000
395	A	424	LYS	1	0.944	0.975	43.726	-0.068	-0.068	0.000	0.000	0.000	0.000
396	A	425	GLU	-1	-0.916	-0.965	47.367	0.044	0.044	0.000	0.000	0.000	0.000
397	A	426	GLY	0	-0.025	-0.015	50.132	0.003	0.003	0.000	0.000	0.000	0.000
398	A	427	GLN	0	-0.028	-0.010	42.153	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	428	GLU	-1	-0.922	-0.963	45.368	0.047	0.047	0.000	0.000	0.000	0.000
400	A	429	LYS	1	0.883	0.939	42.517	-0.071	-0.071	0.000	0.000	0.000	0.000
401	A	430	ILE	0	-0.001	0.005	36.575	0.001	0.001	0.000	0.000	0.000	0.000
402	A	431	TYR	0	-0.026	-0.010	39.130	0.003	0.003	0.000	0.000	0.000	0.000
403	A	432	TYR	0	0.025	0.015	34.148	0.001	0.001	0.000	0.000	0.000	0.000
404	A	433	ILE	0	-0.007	-0.007	34.359	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	434	THR	0	-0.003	0.005	32.122	0.005	0.005	0.000	0.000	0.000	0.000
406	A	435	ALA	0	-0.019	0.005	31.480	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	436	ASP	-1	-0.848	-0.915	28.455	0.288	0.288	0.000	0.000	0.000	0.000
408	A	437	SER	0	-0.034	-0.042	27.025	0.027	0.027	0.000	0.000	0.000	0.000
409	A	438	TYR	0	0.035	0.024	27.693	-0.023	-0.023	0.000	0.000	0.000	0.000
410	A	439	ALA	0	0.015	-0.001	29.545	-0.020	-0.020	0.000	0.000	0.000	0.000
411	A	440	ALA	0	0.049	0.042	31.315	-0.018	-0.018	0.000	0.000	0.000	0.000
412	A	441	ALA	0	0.069	0.033	32.426	-0.018	-0.018	0.000	0.000	0.000	0.000
413	A	442	LYS	1	0.862	0.939	33.650	-0.196	-0.196	0.000	0.000	0.000	0.000
414	A	443	SER	0	-0.105	-0.073	35.378	-0.012	-0.012	0.000	0.000	0.000	0.000
415	A	444	SER	0	0.031	0.023	37.229	-0.013	-0.013	0.000	0.000	0.000	0.000
416	A	445	PRO	0	0.063	0.024	39.104	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	446	HIS	0	-0.017	-0.014	40.643	-0.011	-0.011	0.000	0.000	0.000	0.000
418	A	447	LEU	0	-0.029	0.002	37.117	-0.008	-0.008	0.000	0.000	0.000	0.000
419	A	448	GLU	-1	-0.856	-0.937	41.522	0.109	0.109	0.000	0.000	0.000	0.000
420	A	449	LEU	0	-0.038	0.002	44.573	-0.007	-0.007	0.000	0.000	0.000	0.000
421	A	450	LEU	0	0.020	-0.008	41.956	-0.007	-0.007	0.000	0.000	0.000	0.000
422	A	451	ARG	1	0.919	0.978	38.136	-0.139	-0.139	0.000	0.000	0.000	0.000
423	A	452	LYS	1	0.921	0.983	44.067	-0.082	-0.082	0.000	0.000	0.000	0.000
424	A	453	LYS	1	0.846	0.921	47.776	-0.071	-0.071	0.000	0.000	0.000	0.000
425	A	454	GLY	0	0.006	0.018	46.218	-0.005	-0.005	0.000	0.000	0.000	0.000
426	A	455	ILE	0	-0.037	-0.024	42.652	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	456	GLU	-1	-0.882	-0.948	37.429	0.107	0.107	0.000	0.000	0.000	0.000
428	A	457	VAL	0	-0.010	-0.018	36.909	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	458	LEU	0	0.005	-0.006	32.331	0.007	0.007	0.000	0.000	0.000	0.000
430	A	459	LEU	0	-0.053	-0.048	31.234	0.000	0.000	0.000	0.000	0.000	0.000
431	A	460	LEU	0	-0.001	0.005	28.995	0.009	0.009	0.000	0.000	0.000	0.000
432	A	461	SER	0	-0.059	-0.038	26.263	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	462	ASP	-1	-0.879	-0.919	23.261	0.396	0.396	0.000	0.000	0.000	0.000
434	A	463	ARG	1	0.956	0.971	20.275	-0.476	-0.476	0.000	0.000	0.000	0.000
435	A	464	ILE	0	0.010	0.002	22.795	-0.021	-0.021	0.000	0.000	0.000	0.000
436	A	465	ASP	-1	-0.763	-0.897	25.196	0.247	0.247	0.000	0.000	0.000	0.000
437	A	466	GLU	-1	-0.912	-0.971	27.870	0.166	0.166	0.000	0.000	0.000	0.000
438	A	467	TRP	0	-0.019	0.008	25.050	-0.008	-0.008	0.000	0.000	0.000	0.000
439	A	468	MET	0	0.005	0.011	27.318	-0.017	-0.017	0.000	0.000	0.000	0.000
440	A	469	MET	0	0.007	0.001	29.244	-0.016	-0.016	0.000	0.000	0.000	0.000
441	A	470	ASN	0	-0.083	-0.031	32.627	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	471	TYR	0	-0.026	-0.021	31.186	-0.009	-0.009	0.000	0.000	0.000	0.000
443	A	472	LEU	0	-0.059	-0.014	30.720	-0.012	-0.012	0.000	0.000	0.000	0.000
444	A	473	THR	0	0.004	-0.006	33.469	0.001	0.001	0.000	0.000	0.000	0.000
445	A	474	GLU	-1	-0.957	-0.989	37.264	0.048	0.048	0.000	0.000	0.000	0.000
446	A	475	PHE	0	-0.029	-0.017	34.655	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	476	ASP	-1	-0.885	-0.938	37.564	0.035	0.035	0.000	0.000	0.000	0.000
448	A	477	GLY	0	-0.024	-0.004	39.735	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	478	LYS	1	0.921	0.968	41.133	-0.042	-0.042	0.000	0.000	0.000	0.000
450	A	479	PRO	0	0.037	0.016	40.149	0.005	0.005	0.000	0.000	0.000	0.000
451	A	480	PHE	0	0.043	0.016	34.885	0.004	0.004	0.000	0.000	0.000	0.000
452	A	481	GLN	0	-0.068	-0.040	39.087	0.004	0.004	0.000	0.000	0.000	0.000
453	A	482	SER	0	0.031	0.035	37.366	0.002	0.002	0.000	0.000	0.000	0.000
454	A	483	VAL	0	0.024	-0.005	38.819	-0.005	-0.005	0.000	0.000	0.000	0.000
455	A	484	SER	0	-0.075	-0.031	38.740	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	485	LYS	1	0.945	0.968	40.797	-0.109	-0.109	0.000	0.000	0.000	0.000
457	A	486	VAL	0	0.000	-0.016	43.649	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	487	ASP	-1	-0.791	-0.896	46.563	0.079	0.079	0.000	0.000	0.000	0.000
459	A	488	GLU	-1	-0.898	-0.955	48.885	0.061	0.061	0.000	0.000	0.000	0.000
460	A	489	SER	0	-0.062	-0.038	46.214	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	490	LEU	0	-0.001	-0.042	46.047	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	491	GLU	-1	-0.969	-0.946	49.742	0.064	0.064	0.000	0.000	0.000	0.000
463	A	492	LYS	1	0.884	0.956	51.672	-0.058	-0.058	0.000	0.000	0.000	0.000
464	A	493	LEU	0	-0.021	-0.002	49.015	0.002	0.002	0.000	0.000	0.000	0.000
465	A	501	ALA	0	0.039	0.004	62.162	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	502	LYS	1	0.905	0.917	61.627	-0.055	-0.055	0.000	0.000	0.000	0.000
467	A	503	GLU	-1	-0.796	-0.866	64.860	0.047	0.047	0.000	0.000	0.000	0.000
468	A	504	ALA	0	0.011	-0.011	62.979	0.000	0.000	0.000	0.000	0.000	0.000
469	A	505	GLU	-1	-0.742	-0.845	60.532	0.064	0.064	0.000	0.000	0.000	0.000
470	A	506	LYS	1	0.874	0.927	63.770	-0.046	-0.046	0.000	0.000	0.000	0.000
471	A	507	ALA	0	0.037	0.024	66.477	0.000	0.000	0.000	0.000	0.000	0.000
472	A	508	LEU	0	0.043	0.018	60.280	0.001	0.001	0.000	0.000	0.000	0.000
473	A	509	THR	0	-0.106	-0.047	63.345	0.001	0.001	0.000	0.000	0.000	0.000
474	A	510	PRO	0	0.017	0.014	65.507	0.000	0.000	0.000	0.000	0.000	0.000
475	A	511	PHE	0	0.014	0.005	59.674	0.001	0.001	0.000	0.000	0.000	0.000
476	A	512	ILE	0	0.011	-0.008	60.354	0.002	0.002	0.000	0.000	0.000	0.000
477	A	513	ASP	-1	-0.930	-0.959	62.459	0.060	0.060	0.000	0.000	0.000	0.000
478	A	514	ARG	1	0.925	0.965	64.293	-0.062	-0.062	0.000	0.000	0.000	0.000
479	A	515	VAL	0	0.017	0.011	58.012	0.002	0.002	0.000	0.000	0.000	0.000
480	A	516	LYS	1	0.910	0.946	60.564	-0.065	-0.065	0.000	0.000	0.000	0.000
481	A	517	ALA	0	-0.028	-0.008	61.749	0.000	0.000	0.000	0.000	0.000	0.000
482	A	518	LEU	0	-0.034	0.002	59.343	0.000	0.000	0.000	0.000	0.000	0.000
483	A	519	LEU	0	-0.030	-0.011	55.294	0.002	0.002	0.000	0.000	0.000	0.000
484	A	520	GLY	0	0.028	0.022	59.212	0.000	0.000	0.000	0.000	0.000	0.000
485	A	521	GLU	-1	-0.981	-0.991	57.928	0.072	0.072	0.000	0.000	0.000	0.000
486	A	522	ARG	1	0.887	0.926	51.737	-0.098	-0.098	0.000	0.000	0.000	0.000
487	A	523	VAL	0	-0.024	-0.005	52.468	0.004	0.004	0.000	0.000	0.000	0.000
488	A	524	LYS	1	0.914	0.962	53.242	-0.085	-0.085	0.000	0.000	0.000	0.000
489	A	525	ASP	-1	-0.866	-0.939	55.089	0.069	0.069	0.000	0.000	0.000	0.000
490	A	526	VAL	0	-0.018	-0.012	55.407	0.004	0.004	0.000	0.000	0.000	0.000
491	A	527	ARG	1	0.933	0.973	53.630	-0.081	-0.081	0.000	0.000	0.000	0.000
492	A	528	LEU	0	0.015	0.001	56.119	0.002	0.002	0.000	0.000	0.000	0.000
493	A	529	THR	0	-0.005	0.012	52.455	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	530	HIS	1	0.837	0.881	53.969	-0.070	-0.070	0.000	0.000	0.000	0.000
495	A	531	ARG	1	0.957	0.993	47.916	-0.097	-0.097	0.000	0.000	0.000	0.000
496	A	532	LEU	0	-0.060	-0.042	50.178	0.002	0.002	0.000	0.000	0.000	0.000
497	A	533	THR	0	0.003	0.002	45.789	0.003	0.003	0.000	0.000	0.000	0.000
498	A	534	ASP	-1	-0.825	-0.895	47.004	0.101	0.101	0.000	0.000	0.000	0.000
499	A	535	THR	0	-0.048	-0.044	45.511	0.004	0.004	0.000	0.000	0.000	0.000
500	A	536	PRO	0	-0.073	-0.030	47.932	-0.004	-0.004	0.000	0.000	0.000	0.000
501	A	537	ALA	0	0.025	-0.014	49.611	-0.005	-0.005	0.000	0.000	0.000	0.000
502	A	538	ILE	0	0.012	0.002	45.763	0.006	0.006	0.000	0.000	0.000	0.000
503	A	539	VAL	0	-0.001	0.008	45.463	-0.006	-0.006	0.000	0.000	0.000	0.000
504	A	540	SER	0	0.045	0.035	46.230	0.003	0.003	0.000	0.000	0.000	0.000
505	A	541	THR	0	-0.040	-0.059	45.376	0.002	0.002	0.000	0.000	0.000	0.000
506	A	542	ASP	-1	-0.907	-0.941	47.434	0.083	0.083	0.000	0.000	0.000	0.000
507	A	543	ALA	0	-0.040	-0.013	45.334	0.007	0.007	0.000	0.000	0.000	0.000
508	A	565	LYS	1	0.897	0.944	48.577	-0.088	-0.088	0.000	0.000	0.000	0.000
509	A	566	TYR	0	0.018	0.011	42.955	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	567	ILE	0	-0.023	-0.008	49.414	-0.005	-0.005	0.000	0.000	0.000	0.000
511	A	568	PHE	0	0.039	0.028	50.690	0.003	0.003	0.000	0.000	0.000	0.000
512	A	569	GLU	-1	-0.916	-0.951	49.823	0.090	0.090	0.000	0.000	0.000	0.000
513	A	570	LEU	0	0.009	-0.007	52.149	0.003	0.003	0.000	0.000	0.000	0.000
514	A	571	ASN	0	0.077	0.035	51.967	-0.007	-0.007	0.000	0.000	0.000	0.000
515	A	572	PRO	0	-0.045	-0.027	54.517	0.000	0.000	0.000	0.000	0.000	0.000
516	A	573	ASP	-1	-0.902	-0.956	55.535	0.073	0.073	0.000	0.000	0.000	0.000
517	A	574	HIS	0	0.016	0.022	50.201	-0.003	-0.003	0.000	0.000	0.000	0.000
518	A	575	VAL	0	0.017	0.000	54.946	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	576	LEU	0	-0.021	-0.018	51.422	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	577	VAL	0	0.025	0.018	54.902	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	578	LYS	1	0.968	0.979	57.373	-0.068	-0.068	0.000	0.000	0.000	0.000
522	A	579	ARG	1	0.932	0.970	57.837	-0.084	-0.084	0.000	0.000	0.000	0.000
523	A	580	ALA	0	0.021	0.016	58.128	0.000	0.000	0.000	0.000	0.000	0.000
524	A	581	ALA	0	-0.073	-0.032	60.211	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	582	ASP	-1	-0.969	-0.975	63.059	0.063	0.063	0.000	0.000	0.000	0.000
526	A	583	THR	0	-0.117	-0.041	62.572	0.000	0.000	0.000	0.000	0.000	0.000
527	A	584	GLU	-1	-0.959	-0.976	64.937	0.056	0.056	0.000	0.000	0.000	0.000
528	A	585	ASP	-1	-0.890	-0.957	65.620	0.068	0.068	0.000	0.000	0.000	0.000
529	A	586	GLU	-1	-0.856	-0.960	65.108	0.068	0.068	0.000	0.000	0.000	0.000
530	A	587	ALA	0	-0.014	0.010	63.497	0.003	0.003	0.000	0.000	0.000	0.000
531	A	588	LYS	1	0.939	0.957	57.994	-0.084	-0.084	0.000	0.000	0.000	0.000
532	A	589	PHE	0	0.002	0.026	60.076	0.003	0.003	0.000	0.000	0.000	0.000
533	A	590	SER	0	0.023	0.000	60.026	0.003	0.003	0.000	0.000	0.000	0.000
534	A	591	GLU	-1	-0.936	-0.958	56.442	0.097	0.097	0.000	0.000	0.000	0.000
535	A	592	TRP	0	-0.039	-0.037	55.067	0.006	0.006	0.000	0.000	0.000	0.000
536	A	593	VAL	0	-0.006	-0.005	54.979	0.004	0.004	0.000	0.000	0.000	0.000
537	A	594	GLU	-1	-0.798	-0.897	53.924	0.103	0.103	0.000	0.000	0.000	0.000
538	A	595	LEU	0	-0.021	-0.003	50.617	0.005	0.005	0.000	0.000	0.000	0.000
539	A	596	LEU	0	-0.023	-0.020	50.309	0.005	0.005	0.000	0.000	0.000	0.000
540	A	597	LEU	0	-0.005	-0.005	49.958	0.004	0.004	0.000	0.000	0.000	0.000
541	A	598	ASP	-1	-0.886	-0.960	48.144	0.124	0.124	0.000	0.000	0.000	0.000
542	A	599	GLN	0	-0.005	-0.003	46.020	0.008	0.008	0.000	0.000	0.000	0.000
543	A	600	ALA	0	-0.015	-0.007	45.051	0.007	0.007	0.000	0.000	0.000	0.000
544	A	601	LEU	0	-0.038	-0.011	44.705	0.004	0.004	0.000	0.000	0.000	0.000
545	A	602	LEU	0	-0.021	-0.005	40.051	0.007	0.007	0.000	0.000	0.000	0.000
546	A	603	ALA	0	-0.072	-0.043	40.455	0.010	0.010	0.000	0.000	0.000	0.000
547	A	604	GLU	-1	-0.909	-0.945	40.258	0.152	0.152	0.000	0.000	0.000	0.000
548	A	605	ARG	1	0.879	0.932	38.982	-0.148	-0.148	0.000	0.000	0.000	0.000
549	A	606	GLY	0	0.017	0.037	37.227	0.009	0.009	0.000	0.000	0.000	0.000
550	A	607	THR	0	-0.079	-0.057	37.693	0.010	0.010	0.000	0.000	0.000	0.000
551	A	608	LEU	0	-0.036	-0.021	39.995	-0.007	-0.007	0.000	0.000	0.000	0.000
552	A	609	GLU	-1	-0.915	-0.955	43.382	0.136	0.136	0.000	0.000	0.000	0.000
553	A	610	ASP	-1	-0.855	-0.930	45.464	0.130	0.130	0.000	0.000	0.000	0.000
554	A	611	PRO	0	0.014	-0.003	42.440	-0.003	-0.003	0.000	0.000	0.000	0.000
555	A	612	ASN	0	-0.010	-0.021	44.449	-0.002	-0.002	0.000	0.000	0.000	0.000
556	A	613	LEU	0	-0.011	0.022	46.729	-0.005	-0.005	0.000	0.000	0.000	0.000
557	A	614	PHE	0	0.024	0.019	45.723	-0.004	-0.004	0.000	0.000	0.000	0.000
558	A	615	ILE	0	-0.007	-0.008	43.009	-0.003	-0.003	0.000	0.000	0.000	0.000
559	A	616	ARG	1	0.916	0.962	47.342	-0.118	-0.118	0.000	0.000	0.000	0.000
560	A	617	ARG	1	0.904	0.959	50.808	-0.110	-0.110	0.000	0.000	0.000	0.000
561	A	618	MET	0	0.051	0.021	45.329	-0.003	-0.003	0.000	0.000	0.000	0.000
562	A	619	ASN	0	-0.009	-0.018	47.553	-0.002	-0.002	0.000	0.000	0.000	0.000
563	A	620	GLN	0	-0.031	-0.005	50.942	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	621	LEU	0	-0.007	-0.027	53.854	-0.003	-0.003	0.000	0.000	0.000	0.000
565	A	622	LEU	0	-0.080	-0.015	48.846	-0.002	-0.002	0.000	0.000	0.000	0.000
566	A	623	VAL	0	-0.038	0.003	53.575	-0.003	-0.003	0.000	0.000	0.000	0.000
567	A	624	SER	0	-0.045	-0.019	55.660	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:GLN)