FMO DATABASE

FMODB ID: 98J12

Calculation Name: 4RG6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RG6

Chain ID: A

ChEMBL ID:

UniProt ID: Q96DE5

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	474
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8998226.280239
FMO2-HF: Nuclear repulsion	8805649.554185
FMO2-HF: Total energy	-192576.726054
FMO2-MP2: Total energy	-193130.626701

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:5:GLN)

Summations of interaction energy for fragment #1(A:5: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.
-17.764	-8.419	4.596	-5.268	-8.676	0.005

Interaction energy analysis for fragmet #1(A:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.001

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	7	PRO	0	0.076	0.035	2.519	-3.724	-1.070	0.351	-1.174	-1.831	0.003
4	A	8	VAL	0	-0.015	-0.006	2.246	-0.627	0.361	2.031	-1.111	-1.908	0.002
5	A	9	GLN	0	0.040	-0.006	2.504	-9.927	-5.914	1.621	-2.347	-3.287	0.001
6	A	10	ALA	0	0.016	0.023	5.651	0.586	0.586	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.029	0.015	7.499	0.098	0.098	0.000	0.000	0.000	0.000
8	A	12	ILE	0	-0.036	-0.009	6.518	0.142	0.142	0.000	0.000	0.000	0.000
9	A	13	TRP	0	0.017	-0.003	9.094	-0.092	-0.092	0.000	0.000	0.000	0.000
10	A	14	GLN	0	-0.003	0.008	11.499	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.027	0.018	12.629	0.004	0.004	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.043	-0.033	12.863	0.006	0.006	0.000	0.000	0.000	0.000
13	A	17	ASN	0	-0.052	-0.030	15.568	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	18	HIS	0	-0.055	-0.019	17.003	0.006	0.006	0.000	0.000	0.000	0.000
15	A	19	TYR	0	-0.043	-0.017	18.543	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.021	0.031	16.710	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	21	TYR	0	0.033	-0.016	16.178	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.932	0.963	16.154	0.193	0.193	0.000	0.000	0.000	0.000
19	A	23	ASP	-1	-0.845	-0.929	14.467	-0.294	-0.294	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.015	0.011	11.700	-0.101	-0.101	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.014	-0.019	11.259	-0.090	-0.090	0.000	0.000	0.000	0.000
22	A	26	PHE	0	-0.003	0.007	12.208	-0.080	-0.080	0.000	0.000	0.000	0.000
23	A	27	LEU	0	0.038	0.009	7.714	-0.120	-0.120	0.000	0.000	0.000	0.000
24	A	28	ALA	0	0.037	0.011	7.932	-0.262	-0.262	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.841	-0.911	9.206	-0.611	-0.611	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.823	0.926	8.557	0.822	0.822	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.016	-0.003	2.837	-1.152	-0.366	0.524	-0.353	-0.959	-0.002
28	A	32	TYR	0	-0.055	-0.052	6.174	-0.360	-0.360	0.000	0.000	0.000	0.000
29	A	33	ALA	0	-0.026	-0.006	8.516	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.983	-0.964	5.653	-2.501	-2.501	0.000	0.000	0.000	0.000
31	A	35	VAL	0	0.007	0.004	3.275	-1.008	-0.212	0.070	-0.282	-0.585	0.001
32	A	36	HIS	0	-0.006	-0.013	6.239	0.513	0.513	0.000	0.000	0.000	0.000
33	A	37	SER	0	-0.065	-0.049	4.879	0.258	0.258	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.749	-0.876	7.123	0.172	0.172	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.845	-0.925	4.850	0.140	0.248	-0.001	-0.001	-0.106	0.000
36	A	40	ALA	0	-0.001	0.008	5.806	0.222	0.222	0.000	0.000	0.000	0.000
37	A	41	LEU	0	0.017	0.022	7.435	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	42	PHE	0	0.026	0.002	11.132	0.011	0.011	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.004	0.015	6.942	-0.051	-0.051	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.045	0.031	10.519	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.019	0.005	12.182	0.015	0.015	0.000	0.000	0.000	0.000
42	A	46	THR	0	-0.013	-0.021	13.306	0.023	0.023	0.000	0.000	0.000	0.000
43	A	47	CYS	0	-0.057	-0.021	12.267	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	48	TYR	0	-0.086	-0.089	15.211	0.002	0.002	0.000	0.000	0.000	0.000
45	A	49	TYR	0	-0.063	-0.051	17.835	0.010	0.010	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.964	0.986	16.618	-0.267	-0.267	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.094	-0.033	18.760	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.039	0.020	20.583	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.856	0.932	22.216	0.105	0.105	0.000	0.000	0.000	0.000
50	A	54	ALA	0	0.120	0.053	22.274	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	55	TYR	0	0.038	0.011	22.955	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.879	0.962	18.791	0.254	0.254	0.000	0.000	0.000	0.000
53	A	57	ALA	0	0.051	0.030	18.623	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	58	TYR	0	-0.037	-0.061	19.616	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.924	0.957	22.247	0.143	0.143	0.000	0.000	0.000	0.000
56	A	60	LEU	0	0.001	0.017	14.609	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	61	LEU	0	0.025	-0.001	15.832	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	62	LYS	1	0.825	0.908	18.780	0.069	0.069	0.000	0.000	0.000	0.000
59	A	63	GLY	0	-0.047	-0.026	21.256	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	64	HIS	0	-0.003	0.023	15.745	-0.069	-0.069	0.000	0.000	0.000	0.000
61	A	65	SER	0	0.011	-0.001	17.061	0.038	0.038	0.000	0.000	0.000	0.000
62	A	66	CYS	0	-0.072	-0.018	13.724	0.012	0.012	0.000	0.000	0.000	0.000
63	A	67	THR	0	-0.026	-0.020	15.901	0.039	0.039	0.000	0.000	0.000	0.000
64	A	68	THR	0	0.078	0.033	12.262	0.048	0.048	0.000	0.000	0.000	0.000
65	A	69	PRO	0	0.041	0.020	15.746	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	70	GLN	0	0.070	0.024	12.787	-0.125	-0.125	0.000	0.000	0.000	0.000
67	A	71	CYS	0	-0.016	-0.019	14.128	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	72	LYS	1	0.850	0.937	16.788	-0.168	-0.168	0.000	0.000	0.000	0.000
69	A	73	TYR	0	0.026	0.009	19.757	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	74	LEU	0	0.012	0.017	16.595	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	75	LEU	0	0.025	0.013	20.169	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	76	ALA	0	0.036	0.021	21.927	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.867	0.923	23.138	-0.111	-0.111	0.000	0.000	0.000	0.000
74	A	78	CYS	0	-0.051	-0.024	21.967	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	79	CYS	0	-0.088	-0.038	24.857	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	80	VAL	0	0.016	0.007	27.752	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.779	-0.858	26.120	0.056	0.056	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.093	-0.043	26.413	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	83	SER	0	0.000	0.001	30.335	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.790	0.902	28.822	0.045	0.045	0.000	0.000	0.000	0.000
81	A	85	LEU	0	0.033	0.009	31.240	0.004	0.004	0.000	0.000	0.000	0.000
82	A	86	ALA	0	0.075	0.033	32.408	0.006	0.006	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.742	-0.823	27.456	-0.045	-0.045	0.000	0.000	0.000	0.000
84	A	88	GLY	0	0.045	0.002	27.731	0.005	0.005	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.785	-0.890	28.191	0.059	0.059	0.000	0.000	0.000	0.000
86	A	90	GLN	0	-0.015	-0.009	29.595	0.003	0.003	0.000	0.000	0.000	0.000
87	A	91	ILE	0	-0.069	-0.024	23.386	0.003	0.003	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.036	-0.018	24.347	0.015	0.015	0.000	0.000	0.000	0.000
89	A	93	SER	0	0.014	0.001	26.628	0.011	0.011	0.000	0.000	0.000	0.000
90	A	94	GLY	0	-0.010	0.004	28.588	0.003	0.003	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.013	-0.012	29.313	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.055	-0.007	30.798	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	97	PHE	0	0.002	-0.012	28.199	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	98	ASN	0	-0.029	-0.003	25.702	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	99	LYS	1	0.875	0.923	29.455	-0.099	-0.099	0.000	0.000	0.000	0.000
96	A	100	GLN	0	0.012	-0.003	30.449	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.793	0.904	24.067	-0.126	-0.126	0.000	0.000	0.000	0.000
98	A	102	SER	0	0.018	0.016	30.911	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	103	HIS	0	0.022	-0.025	30.589	0.020	0.020	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.849	-0.917	30.235	0.166	0.166	0.000	0.000	0.000	0.000
101	A	105	ASP	-1	-0.782	-0.873	27.840	0.135	0.135	0.000	0.000	0.000	0.000
102	A	106	ILE	0	-0.015	-0.009	26.164	0.019	0.019	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.008	-0.008	25.100	0.024	0.024	0.000	0.000	0.000	0.000
104	A	108	THR	0	-0.033	-0.013	23.915	0.031	0.031	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.827	-0.893	21.042	0.179	0.179	0.000	0.000	0.000	0.000
106	A	110	PHE	0	-0.036	-0.036	20.460	0.039	0.039	0.000	0.000	0.000	0.000
107	A	111	GLY	0	0.096	0.054	21.397	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.898	-0.954	19.979	0.537	0.537	0.000	0.000	0.000	0.000
109	A	113	SER	0	-0.076	-0.050	19.681	0.019	0.019	0.000	0.000	0.000	0.000
110	A	114	ALA	0	-0.020	0.006	21.979	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	115	CYS	0	0.042	0.053	25.139	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	116	PHE	0	0.043	0.038	22.800	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	117	THR	0	-0.023	-0.015	23.106	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	118	LEU	0	0.032	0.024	26.077	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	119	SER	0	0.011	-0.006	29.251	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	120	LEU	0	-0.063	-0.012	26.131	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	121	LEU	0	0.023	-0.010	29.401	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	122	GLY	0	0.011	0.008	31.405	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	123	HIS	0	0.031	0.024	32.529	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	124	VAL	0	-0.007	-0.002	32.131	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	125	TYR	0	-0.046	-0.010	33.830	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	126	CYS	0	-0.023	-0.001	37.201	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.829	0.916	36.992	-0.046	-0.046	0.000	0.000	0.000	0.000
124	A	128	THR	0	-0.096	-0.075	37.321	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	129	ASP	-1	-0.930	-0.954	39.998	0.028	0.028	0.000	0.000	0.000	0.000
126	A	130	ARG	1	0.828	0.908	36.937	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	131	LEU	0	0.060	0.010	40.736	0.006	0.006	0.000	0.000	0.000	0.000
128	A	132	ALA	0	0.026	0.031	41.895	0.005	0.005	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.916	0.949	37.065	-0.071	-0.071	0.000	0.000	0.000	0.000
130	A	134	GLY	0	0.039	0.013	36.838	0.008	0.008	0.000	0.000	0.000	0.000
131	A	135	SER	0	0.018	-0.018	37.140	0.009	0.009	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.829	-0.895	37.264	0.096	0.096	0.000	0.000	0.000	0.000
133	A	137	CYS	0	-0.089	-0.039	33.184	0.009	0.009	0.000	0.000	0.000	0.000
134	A	138	TYR	0	0.027	0.003	33.740	0.015	0.015	0.000	0.000	0.000	0.000
135	A	139	GLN	0	0.031	0.006	34.830	0.008	0.008	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.879	0.942	32.092	-0.150	-0.150	0.000	0.000	0.000	0.000
137	A	141	SER	0	-0.056	-0.055	29.989	0.019	0.019	0.000	0.000	0.000	0.000
138	A	142	LEU	0	-0.001	-0.009	31.244	0.015	0.015	0.000	0.000	0.000	0.000
139	A	143	SER	0	-0.057	-0.015	33.467	0.002	0.002	0.000	0.000	0.000	0.000
140	A	144	LEU	0	-0.055	-0.022	28.003	0.010	0.010	0.000	0.000	0.000	0.000
141	A	145	ASN	0	-0.007	-0.033	26.674	0.015	0.015	0.000	0.000	0.000	0.000
142	A	146	PRO	0	0.058	0.036	30.098	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	147	PHE	0	-0.039	-0.029	29.358	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.059	-0.016	27.954	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	149	TRP	0	0.018	0.001	32.011	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	150	SER	0	0.023	0.013	32.760	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	151	PRO	0	-0.027	-0.005	32.676	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	152	PHE	0	0.053	0.025	35.428	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	153	GLU	-1	-0.808	-0.906	36.706	0.101	0.101	0.000	0.000	0.000	0.000
150	A	154	SER	0	0.016	0.004	37.059	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.068	-0.037	38.603	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	156	CYS	0	-0.037	-0.019	41.378	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.885	-0.920	42.021	0.069	0.069	0.000	0.000	0.000	0.000
154	A	158	ILE	0	-0.071	-0.029	40.431	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	159	GLY	0	-0.048	-0.043	44.801	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	160	GLU	-1	-0.908	-0.911	43.164	0.073	0.073	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.890	0.932	45.922	-0.069	-0.069	0.000	0.000	0.000	0.000
158	A	162	PRO	0	-0.003	0.016	41.981	0.001	0.001	0.000	0.000	0.000	0.000
159	A	163	ASP	-1	-0.847	-0.943	43.918	0.091	0.091	0.000	0.000	0.000	0.000
160	A	164	PRO	0	-0.003	-0.002	42.443	0.007	0.007	0.000	0.000	0.000	0.000
161	A	165	ASP	-1	-0.928	-0.977	41.949	0.114	0.114	0.000	0.000	0.000	0.000
162	A	166	GLN	0	-0.048	-0.027	42.237	0.007	0.007	0.000	0.000	0.000	0.000
163	A	167	THR	0	-0.026	-0.003	38.350	0.004	0.004	0.000	0.000	0.000	0.000
164	A	168	PHE	0	-0.035	-0.009	36.608	0.012	0.012	0.000	0.000	0.000	0.000
165	A	169	LYS	1	0.913	0.925	37.062	-0.156	-0.156	0.000	0.000	0.000	0.000
166	A	170	PHE	0	-0.025	-0.019	29.146	0.003	0.003	0.000	0.000	0.000	0.000
167	A	171	THR	0	0.025	0.028	31.878	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	460	LEU	0	0.011	-0.005	27.716	0.004	0.004	0.000	0.000	0.000	0.000
169	A	461	GLN	0	0.015	0.018	30.724	-0.027	-0.027	0.000	0.000	0.000	0.000
170	A	462	LYS	1	0.898	0.935	31.480	-0.175	-0.175	0.000	0.000	0.000	0.000
171	A	463	ALA	0	0.015	0.007	33.909	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	464	ALA	0	0.033	0.005	32.908	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	465	ALA	0	0.022	0.010	33.136	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	466	GLU	-1	-0.754	-0.850	34.921	0.153	0.153	0.000	0.000	0.000	0.000
175	A	467	GLY	0	0.028	0.024	38.126	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	468	LEU	0	0.021	0.004	33.587	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	469	MET	0	0.012	-0.001	33.902	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	470	SER	0	-0.017	0.002	38.709	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	471	LEU	0	-0.012	0.002	39.545	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	472	LEU	0	-0.001	0.003	35.530	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	473	ARG	1	0.857	0.939	40.256	-0.146	-0.146	0.000	0.000	0.000	0.000
182	A	474	GLU	-1	-0.787	-0.864	42.904	0.089	0.089	0.000	0.000	0.000	0.000
183	A	475	MET	0	-0.014	-0.012	39.912	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	476	GLY	0	0.028	0.012	43.071	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	477	LYS	1	0.821	0.885	43.599	-0.095	-0.095	0.000	0.000	0.000	0.000
186	A	478	GLY	0	0.011	-0.013	47.053	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	479	TYR	0	-0.070	-0.066	42.740	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	480	LEU	0	0.033	0.005	45.730	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	481	ALA	0	-0.035	-0.017	47.125	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	482	LEU	0	0.004	0.003	47.866	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	483	CYS	0	-0.030	-0.001	46.348	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	484	SER	0	-0.012	-0.007	49.049	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	485	TYR	0	-0.018	-0.006	51.610	0.001	0.001	0.000	0.000	0.000	0.000
194	A	486	ASN	0	-0.056	-0.015	53.772	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	487	CYS	0	-0.026	-0.018	54.455	0.002	0.002	0.000	0.000	0.000	0.000
196	A	488	LYS	1	0.853	0.902	55.372	-0.044	-0.044	0.000	0.000	0.000	0.000
197	A	489	GLU	-1	-0.873	-0.921	53.923	0.067	0.067	0.000	0.000	0.000	0.000
198	A	490	ALA	0	0.044	0.016	50.916	0.003	0.003	0.000	0.000	0.000	0.000
199	A	491	ILE	0	0.003	-0.003	51.488	0.003	0.003	0.000	0.000	0.000	0.000
200	A	492	ASN	0	-0.021	0.004	53.412	0.001	0.001	0.000	0.000	0.000	0.000
201	A	493	ILE	0	-0.026	0.007	49.081	0.002	0.002	0.000	0.000	0.000	0.000
202	A	494	LEU	0	0.012	-0.001	46.987	0.003	0.003	0.000	0.000	0.000	0.000
203	A	495	SER	0	-0.073	-0.064	49.525	0.002	0.002	0.000	0.000	0.000	0.000
204	A	496	HIS	0	-0.061	-0.014	52.058	0.001	0.001	0.000	0.000	0.000	0.000
205	A	497	LEU	0	-0.014	0.015	45.418	0.004	0.004	0.000	0.000	0.000	0.000
206	A	498	PRO	0	0.000	-0.011	45.426	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	499	SER	0	0.068	0.023	47.308	0.002	0.002	0.000	0.000	0.000	0.000
208	A	500	HIS	0	-0.011	-0.008	43.236	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	501	HIS	0	0.002	-0.009	39.408	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	502	TYR	0	-0.014	0.026	44.124	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	503	ASN	0	-0.035	-0.052	46.632	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	504	THR	0	-0.005	0.020	40.695	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	505	GLY	0	0.088	0.031	42.563	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	506	TRP	0	0.030	0.008	40.148	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	507	VAL	0	0.072	0.028	42.665	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	508	LEU	0	0.024	0.017	45.545	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	509	CYS	0	-0.050	0.013	45.014	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	510	GLN	0	0.054	0.041	43.209	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	511	ILE	0	-0.004	0.001	47.740	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	512	GLY	0	0.005	-0.017	50.290	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	513	ARG	1	0.852	0.906	48.661	-0.050	-0.050	0.000	0.000	0.000	0.000
222	A	514	ALA	0	0.026	0.004	51.254	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	515	TYR	0	-0.005	-0.021	53.461	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	516	PHE	0	-0.029	-0.015	53.317	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	517	GLU	-1	-0.700	-0.823	53.054	0.039	0.039	0.000	0.000	0.000	0.000
226	A	518	LEU	0	-0.030	-0.007	56.653	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	519	SER	0	-0.071	-0.028	58.848	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	520	GLU	-1	-0.826	-0.898	59.917	0.041	0.041	0.000	0.000	0.000	0.000
229	A	521	TYR	0	0.000	-0.017	58.833	0.001	0.001	0.000	0.000	0.000	0.000
230	A	522	MET	0	0.025	0.009	58.746	0.001	0.001	0.000	0.000	0.000	0.000
231	A	523	GLN	0	0.029	0.028	58.460	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	524	ALA	0	0.029	0.011	55.159	0.002	0.002	0.000	0.000	0.000	0.000
233	A	525	GLU	-1	-0.780	-0.886	54.702	0.033	0.033	0.000	0.000	0.000	0.000
234	A	526	ARG	1	0.846	0.937	55.459	-0.041	-0.041	0.000	0.000	0.000	0.000
235	A	527	ILE	0	0.020	0.011	51.871	0.001	0.001	0.000	0.000	0.000	0.000
236	A	528	PHE	0	0.024	0.019	48.121	0.002	0.002	0.000	0.000	0.000	0.000
237	A	529	SER	0	-0.030	-0.033	50.451	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	530	GLU	-1	-0.818	-0.858	50.197	0.055	0.055	0.000	0.000	0.000	0.000
239	A	531	VAL	0	0.022	0.011	45.290	0.002	0.002	0.000	0.000	0.000	0.000
240	A	532	ARG	1	0.824	0.888	45.544	-0.036	-0.036	0.000	0.000	0.000	0.000
241	A	533	ARG	1	0.806	0.873	46.673	-0.055	-0.055	0.000	0.000	0.000	0.000
242	A	534	ILE	0	-0.077	-0.016	45.160	0.001	0.001	0.000	0.000	0.000	0.000
243	A	535	GLU	-1	-0.858	-0.907	40.580	0.086	0.086	0.000	0.000	0.000	0.000
244	A	536	ASN	0	-0.040	-0.023	42.543	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	537	TYR	0	0.006	-0.034	38.306	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	538	ARG	1	0.772	0.859	39.424	-0.076	-0.076	0.000	0.000	0.000	0.000
247	A	539	VAL	0	0.037	-0.006	39.850	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	540	GLU	-1	-0.819	-0.878	38.264	0.078	0.078	0.000	0.000	0.000	0.000
249	A	541	GLY	0	0.047	0.019	41.848	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	542	MET	0	-0.028	-0.032	45.299	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	543	GLU	-1	-0.754	-0.830	45.621	0.040	0.040	0.000	0.000	0.000	0.000
252	A	544	ILE	0	-0.042	0.011	48.017	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	545	TYR	0	-0.007	-0.007	50.014	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	546	SER	0	0.011	0.002	50.967	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	547	THR	0	0.066	0.026	52.801	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	548	THR	0	-0.093	-0.043	54.758	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	549	LEU	0	0.021	0.002	54.330	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	550	TRP	0	-0.047	-0.004	57.126	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	551	HIS	1	0.856	0.930	58.563	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	552	LEU	0	-0.041	-0.026	59.060	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	553	GLN	0	-0.021	0.001	61.668	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	554	LYS	1	0.840	0.910	59.780	-0.030	-0.030	0.000	0.000	0.000	0.000
263	A	555	ASH	0	0.015	-0.004	59.419	0.001	0.001	0.000	0.000	0.000	0.000
264	A	556	VAL	0	0.040	0.014	58.716	0.000	0.000	0.000	0.000	0.000	0.000
265	A	557	ALA	0	0.010	0.005	56.844	0.000	0.000	0.000	0.000	0.000	0.000
266	A	558	LEU	0	0.018	0.018	53.766	0.001	0.001	0.000	0.000	0.000	0.000
267	A	559	SER	0	0.024	0.002	53.803	0.000	0.000	0.000	0.000	0.000	0.000
268	A	560	VAL	0	-0.007	-0.007	52.378	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	561	LEU	0	-0.016	0.009	48.865	0.001	0.001	0.000	0.000	0.000	0.000
270	A	562	SER	0	0.035	0.000	48.959	0.001	0.001	0.000	0.000	0.000	0.000
271	A	563	LYS	1	0.856	0.934	48.404	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	564	ASP	-1	-0.803	-0.889	46.863	0.026	0.026	0.000	0.000	0.000	0.000
273	A	565	LEU	0	-0.020	-0.005	44.549	0.002	0.002	0.000	0.000	0.000	0.000
274	A	566	THR	0	-0.054	-0.052	43.487	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	567	ASP	-1	-0.899	-0.937	43.528	0.008	0.008	0.000	0.000	0.000	0.000
276	A	568	MET	0	-0.089	-0.019	40.249	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	569	ASP	-1	-0.762	-0.869	37.790	0.026	0.026	0.000	0.000	0.000	0.000
278	A	570	LYS	1	0.894	0.958	39.759	0.000	0.000	0.000	0.000	0.000	0.000
279	A	571	ASN	0	-0.101	-0.053	36.413	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	572	SER	0	0.054	0.021	38.338	0.006	0.006	0.000	0.000	0.000	0.000
281	A	573	PRO	0	-0.002	0.000	40.442	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	574	GLU	-1	-0.797	-0.910	41.347	0.040	0.040	0.000	0.000	0.000	0.000
283	A	575	ALA	0	0.002	-0.002	43.830	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	576	TRP	0	-0.075	-0.044	42.715	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	577	CYS	0	-0.055	-0.028	46.916	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	578	ALA	0	-0.011	0.003	48.776	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	579	ALA	0	0.049	0.016	49.697	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	580	GLY	0	0.007	0.004	51.093	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	581	ASN	0	-0.026	-0.039	52.790	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	582	CYS	0	-0.004	-0.010	54.355	0.000	0.000	0.000	0.000	0.000	0.000
291	A	583	PHE	0	-0.003	0.000	54.636	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	584	SER	0	0.004	0.021	57.639	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	585	LEU	0	-0.057	-0.010	59.169	0.000	0.000	0.000	0.000	0.000	0.000
294	A	586	GLN	0	-0.038	-0.035	60.510	0.000	0.000	0.000	0.000	0.000	0.000
295	A	587	ARG	1	0.883	0.950	61.492	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	588	GLU	-1	-0.875	-0.928	60.119	0.001	0.001	0.000	0.000	0.000	0.000
297	A	589	HIS	1	0.849	0.875	59.351	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	590	ASP	-1	-0.845	-0.906	58.504	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	591	ILE	0	-0.021	-0.008	54.902	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	592	ALA	0	0.022	0.021	54.342	0.000	0.000	0.000	0.000	0.000	0.000
301	A	593	ILE	0	0.014	0.018	53.711	0.001	0.001	0.000	0.000	0.000	0.000
302	A	594	LYS	1	0.835	0.913	52.028	0.006	0.006	0.000	0.000	0.000	0.000
303	A	595	PHE	0	-0.006	-0.002	49.579	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	596	PHE	0	0.060	0.021	48.690	0.001	0.001	0.000	0.000	0.000	0.000
305	A	597	GLN	0	-0.017	-0.013	48.703	0.001	0.001	0.000	0.000	0.000	0.000
306	A	598	ARG	1	0.916	0.957	43.590	0.009	0.009	0.000	0.000	0.000	0.000
307	A	599	ALA	0	0.003	0.008	44.235	0.001	0.001	0.000	0.000	0.000	0.000
308	A	600	ILE	0	-0.016	0.007	43.900	0.002	0.002	0.000	0.000	0.000	0.000
309	A	601	GLN	0	-0.049	-0.027	42.893	0.000	0.000	0.000	0.000	0.000	0.000
310	A	602	VAL	0	-0.055	-0.026	39.709	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	603	ASP	-1	-0.792	-0.897	38.793	0.038	0.038	0.000	0.000	0.000	0.000
312	A	604	PRO	0	-0.011	0.022	39.264	0.001	0.001	0.000	0.000	0.000	0.000
313	A	605	ASN	0	-0.047	-0.029	38.607	0.000	0.000	0.000	0.000	0.000	0.000
314	A	606	TYR	0	0.068	-0.009	41.579	0.003	0.003	0.000	0.000	0.000	0.000
315	A	607	ALA	0	0.001	-0.016	43.532	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	608	TYR	0	-0.013	-0.017	46.929	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	609	ALA	0	0.094	0.043	46.880	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	610	TYR	0	-0.088	-0.063	44.668	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	611	THR	0	-0.026	-0.044	50.379	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	612	LEU	0	-0.043	-0.019	50.586	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	613	LEU	0	0.013	0.019	51.465	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	614	GLY	0	0.030	0.005	54.179	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	615	HIS	0	-0.006	-0.022	56.406	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	616	GLU	-1	-0.766	-0.869	56.706	0.009	0.009	0.000	0.000	0.000	0.000
325	A	617	PHE	0	0.001	-0.012	55.119	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	618	VAL	0	-0.055	-0.020	60.046	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	619	LEU	0	-0.033	-0.022	62.439	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	620	THR	0	-0.048	-0.018	61.544	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	621	GLU	-1	-0.823	-0.896	64.257	0.005	0.005	0.000	0.000	0.000	0.000
330	A	622	GLU	-1	-0.820	-0.885	61.024	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	623	LEU	0	-0.008	-0.019	61.389	0.001	0.001	0.000	0.000	0.000	0.000
332	A	624	ASP	-1	-0.912	-0.955	61.320	0.001	0.001	0.000	0.000	0.000	0.000
333	A	625	LYS	1	0.878	0.923	57.411	0.004	0.004	0.000	0.000	0.000	0.000
334	A	626	ALA	0	0.025	0.009	56.896	0.001	0.001	0.000	0.000	0.000	0.000
335	A	627	LEU	0	-0.022	-0.004	57.276	0.002	0.002	0.000	0.000	0.000	0.000
336	A	628	ALA	0	0.018	0.016	54.255	0.002	0.002	0.000	0.000	0.000	0.000
337	A	629	CYS	0	-0.058	-0.007	52.758	0.001	0.001	0.000	0.000	0.000	0.000
338	A	630	PHE	0	0.047	0.011	52.450	0.002	0.002	0.000	0.000	0.000	0.000
339	A	631	ARG	1	0.947	0.962	53.484	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	632	ASN	0	-0.020	-0.004	48.923	0.002	0.002	0.000	0.000	0.000	0.000
341	A	633	ALA	0	0.022	0.010	48.782	0.002	0.002	0.000	0.000	0.000	0.000
342	A	634	ILE	0	-0.024	-0.010	49.085	0.003	0.003	0.000	0.000	0.000	0.000
343	A	635	ARG	1	0.872	0.942	44.195	-0.013	-0.013	0.000	0.000	0.000	0.000
344	A	636	VAL	0	-0.088	-0.023	43.044	0.002	0.002	0.000	0.000	0.000	0.000
345	A	637	ASN	0	0.021	-0.004	44.606	0.004	0.004	0.000	0.000	0.000	0.000
346	A	638	PRO	0	0.097	0.055	46.770	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	639	ARG	1	0.961	0.975	48.154	-0.054	-0.054	0.000	0.000	0.000	0.000
348	A	640	HIS	0	0.001	0.036	49.284	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	641	TYR	0	-0.020	-0.050	51.084	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	642	ASN	0	-0.052	-0.026	53.304	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	643	ALA	0	0.041	0.030	53.575	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	644	TRP	0	0.010	0.002	53.101	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	645	TYR	0	0.049	-0.005	57.547	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	646	GLY	0	0.000	-0.006	58.761	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	647	LEU	0	-0.034	0.000	57.062	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	648	GLY	0	0.024	0.006	60.724	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	649	MET	0	-0.012	0.002	63.280	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	650	ILE	0	0.005	0.010	62.572	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	651	TYR	0	0.001	-0.007	61.764	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	652	TYR	0	0.014	0.000	66.765	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	653	LYS	1	0.778	0.885	68.384	-0.008	-0.008	0.000	0.000	0.000	0.000
362	A	654	GLN	0	-0.044	-0.016	66.468	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	655	GLU	-1	-0.829	-0.912	71.146	0.008	0.008	0.000	0.000	0.000	0.000
364	A	656	LYS	1	0.876	0.957	68.569	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	657	PHE	0	0.072	0.024	68.783	0.001	0.001	0.000	0.000	0.000	0.000
366	A	658	SER	0	0.073	0.035	68.875	0.001	0.001	0.000	0.000	0.000	0.000
367	A	659	LEU	0	0.008	0.005	64.945	0.001	0.001	0.000	0.000	0.000	0.000
368	A	660	ALA	0	0.001	-0.008	64.682	0.001	0.001	0.000	0.000	0.000	0.000
369	A	661	GLU	-1	-0.772	-0.890	64.793	0.022	0.022	0.000	0.000	0.000	0.000
370	A	662	MET	0	-0.015	0.009	62.409	0.001	0.001	0.000	0.000	0.000	0.000
371	A	663	HIS	0	-0.011	0.001	59.977	0.003	0.003	0.000	0.000	0.000	0.000
372	A	664	PHE	0	0.017	-0.005	60.409	0.001	0.001	0.000	0.000	0.000	0.000
373	A	665	GLN	0	0.028	0.016	61.792	0.001	0.001	0.000	0.000	0.000	0.000
374	A	666	LYS	1	0.930	0.982	53.139	-0.032	-0.032	0.000	0.000	0.000	0.000
375	A	667	ALA	0	-0.044	-0.046	57.293	0.002	0.002	0.000	0.000	0.000	0.000
376	A	668	LEU	0	-0.070	-0.150	57.917	0.002	0.002	0.000	0.000	0.000	0.000
377	A	669	ASP	-1	-0.900	-0.954	57.094	0.040	0.040	0.000	0.000	0.000	0.000
378	A	670	ILE	0	-0.134	-0.040	53.047	0.002	0.002	0.000	0.000	0.000	0.000
379	A	671	ASN	0	-0.027	-0.047	55.441	0.004	0.004	0.000	0.000	0.000	0.000
380	A	672	PRO	0	0.096	0.216	57.588	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	673	GLN	0	-0.015	-0.034	60.386	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	674	SER	0	0.084	0.050	59.042	0.000	0.000	0.000	0.000	0.000	0.000
383	A	675	SER	0	-0.016	-0.031	60.399	0.000	0.000	0.000	0.000	0.000	0.000
384	A	676	VAL	0	0.019	0.016	62.384	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	677	LEU	0	0.051	0.034	57.481	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	678	LEU	0	0.007	-0.012	58.380	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	679	CYS	0	-0.045	-0.010	62.016	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	680	HIS	0	-0.018	-0.014	63.445	0.000	0.000	0.000	0.000	0.000	0.000
389	A	681	ILE	0	-0.041	-0.010	58.913	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	682	GLY	0	0.058	0.028	63.296	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	683	VAL	0	-0.031	-0.011	66.440	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	684	VAL	0	0.009	0.013	62.987	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	685	GLN	0	0.026	0.005	61.595	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	686	HIS	1	0.859	0.919	66.144	-0.012	-0.012	0.000	0.000	0.000	0.000
395	A	687	ALA	0	-0.011	0.016	69.197	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	688	LEU	0	-0.073	-0.019	64.522	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	697	THR	0	-0.011	-0.017	79.467	0.000	0.000	0.000	0.000	0.000	0.000
398	A	698	LEU	0	0.027	0.000	78.950	0.000	0.000	0.000	0.000	0.000	0.000
399	A	699	ASN	0	0.014	0.006	79.326	0.000	0.000	0.000	0.000	0.000	0.000
400	A	700	LYS	1	0.895	0.926	78.228	-0.008	-0.008	0.000	0.000	0.000	0.000
401	A	701	ALA	0	0.003	0.003	75.210	0.000	0.000	0.000	0.000	0.000	0.000
402	A	702	ILE	0	0.071	0.045	76.800	0.000	0.000	0.000	0.000	0.000	0.000
403	A	703	VAL	0	0.022	0.011	78.821	0.000	0.000	0.000	0.000	0.000	0.000
404	A	704	ILE	0	-0.071	-0.045	74.360	0.000	0.000	0.000	0.000	0.000	0.000
405	A	705	ASP	-1	-0.775	-0.925	73.984	0.017	0.017	0.000	0.000	0.000	0.000
406	A	706	PRO	0	-0.092	-0.024	76.088	0.001	0.001	0.000	0.000	0.000	0.000
407	A	707	LYS	1	0.807	0.918	75.248	-0.014	-0.014	0.000	0.000	0.000	0.000
408	A	708	ASN	0	-0.068	-0.044	71.003	0.000	0.000	0.000	0.000	0.000	0.000
409	A	709	PRO	0	0.107	0.062	70.026	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	710	LEU	0	0.028	0.016	65.153	0.000	0.000	0.000	0.000	0.000	0.000
411	A	711	CYS	0	-0.093	-0.039	68.592	0.000	0.000	0.000	0.000	0.000	0.000
412	A	712	LYS	1	0.826	0.910	70.346	-0.018	-0.018	0.000	0.000	0.000	0.000
413	A	713	PHE	0	-0.004	-0.012	66.517	0.000	0.000	0.000	0.000	0.000	0.000
414	A	714	HIS	0	0.069	0.058	66.556	0.002	0.002	0.000	0.000	0.000	0.000
415	A	715	ARG	1	0.903	0.957	69.425	-0.015	-0.015	0.000	0.000	0.000	0.000
416	A	716	ALA	0	0.031	0.031	72.681	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	717	SER	0	0.003	-0.007	68.057	0.001	0.001	0.000	0.000	0.000	0.000
418	A	718	VAL	0	-0.033	-0.022	69.389	0.000	0.000	0.000	0.000	0.000	0.000
419	A	719	LEU	0	-0.058	-0.017	70.811	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	720	PHE	0	-0.029	-0.029	68.561	0.000	0.000	0.000	0.000	0.000	0.000
421	A	721	ALA	0	-0.003	0.017	68.622	0.000	0.000	0.000	0.000	0.000	0.000
422	A	722	ASN	0	-0.087	-0.047	70.327	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	723	GLU	-1	-0.745	-0.865	73.320	0.020	0.020	0.000	0.000	0.000	0.000
424	A	724	LYS	1	0.898	0.945	76.056	-0.014	-0.014	0.000	0.000	0.000	0.000
425	A	725	TYR	0	0.049	0.000	73.991	0.000	0.000	0.000	0.000	0.000	0.000
426	A	726	LYS	1	0.955	0.973	78.283	-0.018	-0.018	0.000	0.000	0.000	0.000
427	A	727	SER	0	0.026	0.002	79.794	0.000	0.000	0.000	0.000	0.000	0.000
428	A	728	ALA	0	0.048	0.030	75.707	0.000	0.000	0.000	0.000	0.000	0.000
429	A	729	LEU	0	0.033	0.019	77.697	0.000	0.000	0.000	0.000	0.000	0.000
430	A	730	GLN	0	-0.034	-0.010	79.513	0.000	0.000	0.000	0.000	0.000	0.000
431	A	731	GLU	-1	-0.856	-0.930	76.603	0.017	0.017	0.000	0.000	0.000	0.000
432	A	732	LEU	0	-0.003	-0.008	73.458	0.000	0.000	0.000	0.000	0.000	0.000
433	A	733	GLU	-1	-0.804	-0.880	77.404	0.022	0.022	0.000	0.000	0.000	0.000
434	A	734	GLU	-1	-0.895	-0.932	80.186	0.016	0.016	0.000	0.000	0.000	0.000
435	A	735	LEU	0	0.011	0.005	72.736	0.000	0.000	0.000	0.000	0.000	0.000
436	A	736	LYS	1	0.814	0.896	76.210	-0.022	-0.022	0.000	0.000	0.000	0.000
437	A	737	GLN	0	-0.070	-0.042	77.269	0.000	0.000	0.000	0.000	0.000	0.000
438	A	738	ILE	0	-0.024	-0.003	75.744	0.000	0.000	0.000	0.000	0.000	0.000
439	A	739	VAL	0	-0.017	-0.016	71.255	0.000	0.000	0.000	0.000	0.000	0.000
440	A	740	PRO	0	-0.005	0.019	74.379	0.001	0.001	0.000	0.000	0.000	0.000
441	A	741	LYS	1	0.955	0.948	70.635	-0.030	-0.030	0.000	0.000	0.000	0.000
442	A	742	GLU	-1	-0.834	-0.912	67.186	0.030	0.030	0.000	0.000	0.000	0.000
443	A	743	SER	0	0.087	0.028	66.494	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	744	LEU	0	-0.012	-0.011	64.162	0.000	0.000	0.000	0.000	0.000	0.000
445	A	745	VAL	0	0.017	0.004	67.833	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	746	TYR	0	0.004	0.001	71.478	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	747	PHE	0	0.051	0.025	64.910	0.000	0.000	0.000	0.000	0.000	0.000
448	A	748	LEU	0	-0.056	-0.028	68.814	0.000	0.000	0.000	0.000	0.000	0.000
449	A	749	ILE	0	0.033	0.020	71.024	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	750	GLY	0	0.039	0.023	72.203	0.000	0.000	0.000	0.000	0.000	0.000
451	A	751	LYS	1	0.850	0.932	66.859	-0.030	-0.030	0.000	0.000	0.000	0.000
452	A	752	VAL	0	-0.040	-0.014	71.763	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	753	TYR	0	0.008	0.007	74.858	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	754	LYS	1	0.987	0.993	69.929	-0.030	-0.030	0.000	0.000	0.000	0.000
455	A	755	LYS	1	0.751	0.882	72.957	-0.021	-0.021	0.000	0.000	0.000	0.000
456	A	756	LEU	0	-0.031	-0.006	75.077	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	757	GLY	0	0.026	0.018	78.265	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	758	GLN	0	-0.008	-0.012	79.802	0.001	0.001	0.000	0.000	0.000	0.000
459	A	759	THR	0	0.008	0.002	77.170	0.001	0.001	0.000	0.000	0.000	0.000
460	A	760	HIS	0	0.049	0.009	77.335	0.001	0.001	0.000	0.000	0.000	0.000
461	A	761	LEU	0	0.024	0.022	79.210	0.000	0.000	0.000	0.000	0.000	0.000
462	A	762	ALA	0	-0.011	-0.002	74.288	0.000	0.000	0.000	0.000	0.000	0.000
463	A	763	LEU	0	-0.003	0.003	73.764	0.001	0.001	0.000	0.000	0.000	0.000
464	A	764	MET	0	0.015	0.011	74.042	0.001	0.001	0.000	0.000	0.000	0.000
465	A	765	ASN	0	-0.030	-0.016	74.399	0.000	0.000	0.000	0.000	0.000	0.000
466	A	766	PHE	0	0.009	-0.009	69.029	0.000	0.000	0.000	0.000	0.000	0.000
467	A	767	SER	0	-0.036	-0.028	69.966	0.001	0.001	0.000	0.000	0.000	0.000
468	A	768	TRP	0	0.108	0.053	70.724	0.001	0.001	0.000	0.000	0.000	0.000
469	A	769	ALA	0	-0.054	-0.021	69.640	0.000	0.000	0.000	0.000	0.000	0.000
470	A	770	MET	0	-0.062	-0.032	65.560	0.001	0.001	0.000	0.000	0.000	0.000
471	A	771	ASP	-1	-0.893	-0.929	66.893	0.040	0.040	0.000	0.000	0.000	0.000
472	A	772	LEU	0	-0.160	-0.061	69.220	0.000	0.000	0.000	0.000	0.000	0.000
473	A	773	ASP	-1	-0.941	-0.978	62.623	0.041	0.041	0.000	0.000	0.000	0.000
474	A	774	PRO	0	-0.060	-0.012	60.110	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN)