FMO DATABASE

FMODB ID: 98322

Calculation Name: 2VK9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VK9

Chain ID: A

ChEMBL ID:

UniProt ID: Q46149

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	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	540
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11470820.762535
FMO2-HF: Nuclear repulsion	11251919.735092
FMO2-HF: Total energy	-218901.027443
FMO2-MP2: Total energy	-219543.212744

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:2:LEU)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-14.63	-8.587	11.425	-6.226	-11.243	-0.05

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.017

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	4	THR	0	-0.015	-0.017	2.807	-1.069	0.812	0.455	-0.604	-1.732	-0.002
4	A	5	ARG	1	1.014	1.005	5.235	0.082	0.082	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.809	-0.915	7.042	-0.162	-0.162	0.000	0.000	0.000	0.000
6	A	7	GLN	0	-0.041	-0.057	9.630	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.066	-0.033	7.576	0.007	0.007	0.000	0.000	0.000	0.000
8	A	9	MET	0	0.073	0.066	9.706	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.859	0.946	11.476	0.105	0.105	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.028	0.025	13.383	0.036	0.036	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.001	-0.006	15.389	0.004	0.004	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.099	-0.041	17.073	0.028	0.028	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.046	0.020	19.836	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.042	0.003	23.476	0.007	0.007	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.013	0.015	26.030	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.914	0.981	23.674	0.140	0.140	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.960	0.966	24.022	0.057	0.057	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.943	0.976	18.117	0.081	0.081	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.730	-0.832	21.666	-0.144	-0.144	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.027	0.008	20.629	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.767	-0.887	19.588	-0.145	-0.145	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.027	-0.012	15.100	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	ASN	0	0.025	-0.020	15.779	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.033	0.041	15.358	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.012	0.009	11.715	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.070	-0.044	11.194	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.843	-0.914	11.334	-0.109	-0.109	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.053	-0.033	10.699	0.005	0.005	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.058	-0.035	5.342	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.952	-0.963	6.495	0.072	0.072	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.021	-0.028	7.915	0.097	0.097	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.029	-0.002	2.103	0.719	-1.946	6.235	-1.123	-2.447	0.002
33	A	34	ASN	0	0.013	-0.006	2.762	-2.383	-0.698	0.649	-0.766	-1.567	-0.006
34	A	35	ARG	1	0.867	0.964	3.488	-0.287	0.287	0.032	-0.168	-0.438	-0.001
35	A	36	ASP	-1	-0.925	-0.979	6.201	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.017	-0.016	2.408	-0.629	-0.433	1.409	-0.280	-1.326	-0.001
37	A	38	GLU	-1	-0.922	-0.959	6.193	0.450	0.450	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.054	-0.024	9.000	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.006	0.011	8.768	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.029	0.001	11.805	0.038	0.038	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.025	0.000	11.216	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.907	0.947	11.580	0.118	0.118	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.909	-0.948	12.255	-0.271	-0.271	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.001	0.018	6.191	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.044	-0.073	8.785	-0.065	-0.065	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.010	-0.002	11.108	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.952	0.968	8.217	0.386	0.386	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.004	0.006	5.183	0.029	0.029	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.012	0.009	9.081	0.032	0.032	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.948	0.973	12.131	0.313	0.313	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.003	0.006	7.137	0.041	0.041	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.048	0.025	11.453	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.928	-0.953	13.411	-0.227	-0.227	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.051	-0.029	13.135	0.034	0.034	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.007	-0.003	13.049	0.033	0.033	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.813	-0.906	15.905	-0.293	-0.293	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.016	-0.018	19.089	0.029	0.029	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.093	-0.030	18.460	0.027	0.027	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.057	-0.045	18.907	0.022	0.022	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.029	0.002	21.595	0.019	0.019	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.891	0.958	23.746	0.142	0.142	0.000	0.000	0.000	0.000
62	A	63	TYR	0	-0.131	-0.099	22.672	0.024	0.024	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.085	0.051	24.500	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.044	-0.032	26.110	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.054	-0.041	22.284	0.009	0.009	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.020	0.002	23.848	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.779	0.865	18.607	0.155	0.155	0.000	0.000	0.000	0.000
68	A	69	ASN	0	0.047	0.018	18.373	-0.039	-0.039	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.047	0.031	18.580	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.004	0.002	15.835	-0.036	-0.036	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.001	-0.013	13.642	-0.070	-0.070	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.822	-0.891	14.186	-0.451	-0.451	0.000	0.000	0.000	0.000
73	A	74	ASN	0	0.014	0.001	13.657	-0.047	-0.047	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.015	-0.007	7.109	-0.120	-0.120	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.865	0.953	9.901	0.226	0.226	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.873	-0.932	11.015	-0.722	-0.722	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.135	-0.104	7.079	-0.143	-0.143	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.042	0.016	6.907	-0.495	-0.495	0.000	0.000	0.000	0.000
79	A	80	TYR	0	0.040	0.028	8.018	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.061	-0.036	7.193	0.186	0.186	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.826	-0.916	2.476	-11.864	-7.559	2.646	-3.284	-3.668	-0.042
82	A	83	LEU	0	-0.053	-0.012	5.837	0.353	0.353	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.901	0.935	9.084	0.856	0.856	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.938	-0.962	4.699	-0.303	-0.236	-0.001	-0.001	-0.065	0.000
85	A	86	LEU	0	0.013	0.026	7.645	0.333	0.333	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.018	0.005	8.844	0.201	0.201	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.939	0.961	10.645	0.522	0.522	0.000	0.000	0.000	0.000
88	A	89	ASN	0	0.008	0.011	9.145	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.026	0.002	11.963	0.067	0.067	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.881	0.961	13.642	0.242	0.242	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.003	-0.007	14.944	0.020	0.020	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.052	-0.043	16.947	0.004	0.004	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.015	0.018	18.434	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	ILE	0	0.001	-0.007	20.978	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.001	0.009	24.024	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.007	-0.009	26.196	0.011	0.011	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.849	0.933	29.336	0.014	0.014	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.049	-0.022	32.264	0.009	0.009	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.016	0.018	33.082	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.027	-0.016	35.272	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.043	0.018	36.857	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.012	0.007	37.983	0.002	0.002	0.000	0.000	0.000	0.000
103	A	104	TRP	0	-0.021	-0.010	41.549	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.004	-0.005	43.544	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.041	0.016	46.613	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	GLY	0	-0.025	-0.014	49.724	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.007	0.013	51.410	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.051	0.040	46.708	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.032	0.015	49.416	0.002	0.002	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.799	-0.913	50.604	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.002	0.006	48.467	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.047	0.026	46.202	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.008	-0.008	46.253	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.819	-0.901	48.150	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	116	TYR	0	0.004	-0.022	42.414	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	TYR	0	-0.008	-0.002	42.114	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	ASN	0	0.013	0.000	43.429	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	MET	0	0.005	0.018	41.722	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	TRP	0	-0.020	-0.022	34.592	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.941	0.969	40.004	0.029	0.029	0.000	0.000	0.000	0.000
121	A	122	MET	0	-0.076	-0.027	42.458	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.010	-0.010	38.410	0.003	0.003	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.012	0.006	35.404	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.974	0.978	38.020	0.010	0.010	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.872	-0.928	34.279	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	127	TYR	0	-0.041	-0.039	30.739	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.028	-0.001	36.511	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.022	-0.014	37.488	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.904	0.958	37.170	0.044	0.044	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.025	0.016	40.472	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.015	-0.011	38.523	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	TYR	0	0.014	-0.032	43.136	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.715	-0.839	46.039	-0.046	-0.046	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.952	0.982	47.791	0.031	0.031	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.014	-0.005	50.500	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.054	-0.053	49.193	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.026	0.010	50.509	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.024	-0.015	52.997	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	VAL	0	0.037	0.024	49.386	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.002	0.000	51.561	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.032	-0.027	52.869	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.012	0.009	53.634	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.972	0.990	48.896	0.054	0.054	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.016	-0.011	54.185	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.011	0.019	56.786	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.011	0.015	55.541	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.028	-0.007	53.357	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	GLN	0	0.000	-0.017	57.779	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.875	-0.938	61.076	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.043	-0.042	59.396	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.036	-0.034	60.496	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.954	0.994	62.453	0.029	0.029	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.026	0.017	65.213	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.007	0.004	62.728	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.035	-0.015	64.224	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.924	-0.972	67.233	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	158	GLN	0	-0.053	-0.019	67.803	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.088	-0.054	67.594	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	GLN	0	0.011	0.015	70.649	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	SER	0	0.058	0.019	72.885	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.025	-0.012	70.516	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.004	-0.001	68.871	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.047	-0.015	69.651	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.934	-0.972	66.816	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.020	0.011	69.156	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.002	-0.004	67.754	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	TYR	0	-0.093	-0.070	64.003	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.074	0.047	64.146	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	HIS	0	0.009	-0.002	55.713	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.041	-0.029	57.545	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.977	1.006	58.655	0.037	0.037	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.003	-0.013	59.102	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.027	0.005	55.342	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.013	-0.001	56.659	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.818	-0.912	57.742	-0.039	-0.039	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.888	0.950	55.201	0.044	0.044	0.000	0.000	0.000	0.000
177	A	178	MET	0	-0.026	0.009	51.965	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.918	0.969	56.492	0.041	0.041	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.021	0.006	58.605	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	ILE	0	0.008	-0.004	54.261	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.045	-0.030	52.702	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	ARG	1	1.004	0.986	55.797	0.038	0.038	0.000	0.000	0.000	0.000
183	A	184	TYR	0	0.026	0.021	57.896	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.882	0.970	49.818	0.055	0.055	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.860	0.917	54.717	0.044	0.044	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.900	-0.955	56.102	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.034	0.004	53.895	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.906	0.956	49.369	0.053	0.053	0.000	0.000	0.000	0.000
189	A	190	MET	0	0.002	-0.007	54.544	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.017	0.013	57.546	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.004	-0.010	49.680	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.907	-0.964	51.251	-0.048	-0.048	0.000	0.000	0.000	0.000
193	A	194	ASN	0	-0.010	-0.002	54.883	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	MET	0	-0.011	-0.001	57.352	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.867	0.944	49.892	0.048	0.048	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.062	-0.026	52.443	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	198	ASN	0	-0.006	-0.003	55.153	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.050	-0.009	56.537	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	SER	0	0.005	0.013	53.757	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.052	-0.005	50.038	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.714	-0.859	53.453	-0.037	-0.037	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.889	-0.930	55.983	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.021	-0.011	54.448	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.019	-0.006	53.625	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	ILE	0	-0.026	-0.018	57.986	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	ASN	0	-0.013	-0.011	61.074	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	PHE	0	0.057	0.020	59.047	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.003	-0.007	59.278	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.042	-0.003	62.750	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.048	-0.039	65.068	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.055	-0.009	63.504	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.032	-0.014	60.726	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.920	0.971	66.332	0.025	0.025	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.053	-0.026	62.543	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.871	-0.955	66.892	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	217	ILE	0	0.042	0.014	65.442	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.023	0.026	65.626	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.959	0.971	65.643	0.024	0.024	0.000	0.000	0.000	0.000
219	A	220	LEU	0	0.007	0.014	60.555	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	ASN	0	0.009	-0.011	61.485	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	ASN	0	-0.020	-0.009	62.295	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	GLN	0	0.036	0.016	59.259	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	LYS	1	1.000	1.009	57.300	0.029	0.029	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.927	-0.943	57.577	-0.026	-0.026	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.043	-0.010	58.756	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	ASN	0	-0.024	-0.031	54.464	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	ASN	0	0.081	0.041	53.743	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	229	ASN	0	0.014	-0.001	54.668	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.797	0.890	53.285	0.031	0.031	0.000	0.000	0.000	0.000
230	A	231	MET	0	-0.007	-0.010	47.886	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.000	-0.006	50.961	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.041	-0.012	52.877	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	ILE	0	-0.063	-0.020	48.400	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	GLY	0	-0.031	-0.007	48.494	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.030	-0.010	46.447	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	237	THR	0	-0.005	-0.009	43.489	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.784	-0.909	45.489	-0.041	-0.041	0.000	0.000	0.000	0.000
238	A	239	ILE	0	-0.016	-0.017	42.273	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.154	-0.097	44.294	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	241	THR	0	-0.042	0.001	46.528	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.903	-0.950	41.808	-0.038	-0.038	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.071	-0.038	40.033	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	244	ILE	0	-0.021	0.000	37.389	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.027	0.016	37.580	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	246	THR	0	0.018	-0.007	36.676	0.004	0.004	0.000	0.000	0.000	0.000
246	A	247	ASN	0	-0.024	-0.017	36.652	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	248	LYS	1	1.032	1.012	35.062	0.093	0.093	0.000	0.000	0.000	0.000
248	A	249	LEU	0	0.081	0.043	33.443	0.002	0.002	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.951	0.983	37.678	0.055	0.055	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.018	-0.005	40.982	0.004	0.004	0.000	0.000	0.000	0.000
251	A	252	TYR	0	-0.030	-0.058	35.734	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	TYR	0	-0.037	-0.035	41.003	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	TYR	0	0.028	0.000	42.276	0.002	0.002	0.000	0.000	0.000	0.000
254	A	255	GLN	0	-0.023	0.005	42.415	0.003	0.003	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.736	-0.842	41.457	-0.072	-0.072	0.000	0.000	0.000	0.000
256	A	257	LEU	0	-0.028	-0.004	44.804	0.002	0.002	0.000	0.000	0.000	0.000
257	A	258	ILE	0	-0.044	-0.017	47.575	0.002	0.002	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.077	-0.051	46.737	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	260	THR	0	-0.038	-0.042	44.953	0.002	0.002	0.000	0.000	0.000	0.000
260	A	261	ASN	0	-0.039	-0.022	48.229	0.001	0.001	0.000	0.000	0.000	0.000
261	A	262	ASN	0	0.021	0.008	42.887	0.003	0.003	0.000	0.000	0.000	0.000
262	A	263	LEU	0	0.050	0.011	44.353	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.035	0.026	41.349	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.034	0.027	39.759	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.004	-0.001	39.589	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	267	SER	0	0.016	-0.005	40.217	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.811	-0.879	35.976	-0.092	-0.092	0.000	0.000	0.000	0.000
268	A	269	ILE	0	-0.033	-0.015	35.291	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.018	-0.012	35.869	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.875	0.917	33.358	0.085	0.085	0.000	0.000	0.000	0.000
271	A	272	ILE	0	0.007	0.010	30.469	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	273	ALA	0	-0.012	-0.004	32.063	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	274	ILE	0	-0.019	-0.006	34.232	0.002	0.002	0.000	0.000	0.000	0.000
274	A	275	LEU	0	0.003	0.001	29.259	0.002	0.002	0.000	0.000	0.000	0.000
275	A	276	LYS	1	0.959	0.981	28.385	0.109	0.109	0.000	0.000	0.000	0.000
276	A	277	LYS	1	0.906	0.968	30.728	0.056	0.056	0.000	0.000	0.000	0.000
277	A	278	TYR	0	-0.048	-0.040	32.962	0.003	0.003	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.003	0.020	29.360	0.002	0.002	0.000	0.000	0.000	0.000
279	A	280	GLY	0	-0.025	-0.017	28.730	0.008	0.008	0.000	0.000	0.000	0.000
280	A	281	VAL	0	0.007	-0.008	29.144	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.029	-0.016	31.157	0.007	0.007	0.000	0.000	0.000	0.000
282	A	283	CYS	0	-0.043	-0.034	32.876	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	284	ASP	-1	-0.846	-0.918	35.471	-0.066	-0.066	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.028	-0.031	38.116	0.002	0.002	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.793	-0.873	40.354	-0.053	-0.053	0.000	0.000	0.000	0.000
286	A	287	PHE	0	-0.049	-0.019	33.815	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	LEU	0	-0.021	-0.001	38.069	0.003	0.003	0.000	0.000	0.000	0.000
288	A	289	PRO	0	0.042	0.011	36.173	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.029	0.031	33.767	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	VAL	0	0.018	0.015	34.807	0.005	0.005	0.000	0.000	0.000	0.000
291	A	292	ASN	0	0.008	-0.010	34.384	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.003	-0.026	34.895	0.003	0.003	0.000	0.000	0.000	0.000
293	A	294	SER	0	0.016	0.017	31.674	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	295	LEU	0	-0.040	-0.007	34.782	0.002	0.002	0.000	0.000	0.000	0.000
295	A	296	PHE	0	-0.045	-0.021	37.853	0.003	0.003	0.000	0.000	0.000	0.000
296	A	297	ASN	0	0.030	0.010	33.831	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.956	-0.949	38.284	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	299	ILE	0	-0.075	-0.059	41.207	0.002	0.002	0.000	0.000	0.000	0.000
299	A	300	SER	0	0.007	0.008	42.221	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.883	0.944	40.896	0.043	0.043	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.014	0.002	43.809	0.000	0.000	0.000	0.000	0.000	0.000
302	A	303	ASN	0	0.021	-0.011	45.902	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	304	GLY	0	0.001	0.011	46.077	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	305	MET	0	-0.023	0.004	44.573	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.816	-0.895	41.569	-0.058	-0.058	0.000	0.000	0.000	0.000
306	A	307	SER	0	-0.014	-0.034	38.040	0.003	0.003	0.000	0.000	0.000	0.000
307	A	308	ASN	0	0.020	0.021	38.021	0.000	0.000	0.000	0.000	0.000	0.000
308	A	309	TYR	0	0.035	0.012	40.310	0.002	0.002	0.000	0.000	0.000	0.000
309	A	310	TRP	0	0.021	0.006	40.266	0.003	0.003	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.862	-0.942	36.307	-0.054	-0.054	0.000	0.000	0.000	0.000
311	A	312	ALA	0	-0.004	-0.006	40.774	0.002	0.002	0.000	0.000	0.000	0.000
312	A	313	ALA	0	-0.028	-0.014	43.081	0.002	0.002	0.000	0.000	0.000	0.000
313	A	314	ILE	0	-0.001	0.009	40.831	0.003	0.003	0.000	0.000	0.000	0.000
314	A	315	PHE	0	0.026	0.011	41.607	0.002	0.002	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.750	-0.860	43.494	-0.030	-0.030	0.000	0.000	0.000	0.000
316	A	317	ALA	0	0.029	0.033	46.353	0.002	0.002	0.000	0.000	0.000	0.000
317	A	318	ILE	0	-0.008	0.002	41.533	0.002	0.002	0.000	0.000	0.000	0.000
318	A	319	ALA	0	-0.016	-0.013	45.787	0.002	0.002	0.000	0.000	0.000	0.000
319	A	320	ASN	0	-0.056	-0.045	47.247	0.002	0.002	0.000	0.000	0.000	0.000
320	A	321	GLU	-1	-0.896	-0.952	49.304	-0.012	-0.012	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.796	0.894	45.817	0.011	0.011	0.000	0.000	0.000	0.000
322	A	323	LYS	1	0.903	0.953	48.949	0.011	0.011	0.000	0.000	0.000	0.000
323	A	324	LEU	0	-0.021	-0.012	44.168	0.000	0.000	0.000	0.000	0.000	0.000
324	A	325	MET	0	-0.036	-0.015	45.543	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	326	ASN	0	-0.016	-0.010	50.025	0.002	0.002	0.000	0.000	0.000	0.000
326	A	327	ASN	0	-0.071	-0.019	52.311	0.001	0.001	0.000	0.000	0.000	0.000
327	A	328	TYR	0	0.018	0.003	44.661	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	329	PRO	0	0.043	0.025	50.892	0.001	0.001	0.000	0.000	0.000	0.000
329	A	330	TYR	0	0.047	0.013	50.059	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	331	LYS	1	0.937	0.976	50.005	0.037	0.037	0.000	0.000	0.000	0.000
331	A	332	TYR	0	-0.037	-0.038	47.165	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	333	MET	0	-0.036	-0.012	47.269	0.000	0.000	0.000	0.000	0.000	0.000
333	A	334	GLU	-1	-0.942	-0.966	50.540	-0.026	-0.026	0.000	0.000	0.000	0.000
334	A	335	GLN	0	-0.035	-0.022	48.870	0.000	0.000	0.000	0.000	0.000	0.000
335	A	336	VAL	0	-0.063	-0.015	48.133	0.000	0.000	0.000	0.000	0.000	0.000
336	A	337	PRO	0	0.064	0.032	51.096	0.001	0.001	0.000	0.000	0.000	0.000
337	A	338	SER	0	0.030	-0.014	53.188	0.000	0.000	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.918	-0.948	54.013	-0.014	-0.014	0.000	0.000	0.000	0.000
339	A	340	ILE	0	0.004	0.001	48.002	0.001	0.001	0.000	0.000	0.000	0.000
340	A	341	LYS	1	1.003	1.006	49.745	0.020	0.020	0.000	0.000	0.000	0.000
341	A	342	GLU	-1	-0.868	-0.948	50.901	-0.012	-0.012	0.000	0.000	0.000	0.000
342	A	343	ARG	1	0.925	0.980	46.051	0.015	0.015	0.000	0.000	0.000	0.000
343	A	344	ILE	0	-0.012	0.000	45.088	0.001	0.001	0.000	0.000	0.000	0.000
344	A	345	LEU	0	-0.005	-0.008	47.491	0.001	0.001	0.000	0.000	0.000	0.000
345	A	346	SER	0	-0.047	-0.020	50.115	0.001	0.001	0.000	0.000	0.000	0.000
346	A	347	PHE	0	0.007	-0.002	41.264	0.002	0.002	0.000	0.000	0.000	0.000
347	A	348	VAL	0	-0.021	-0.017	45.064	0.001	0.001	0.000	0.000	0.000	0.000
348	A	349	ARG	1	0.879	0.949	46.425	0.011	0.011	0.000	0.000	0.000	0.000
349	A	350	ASN	0	-0.032	-0.007	47.649	0.002	0.002	0.000	0.000	0.000	0.000
350	A	351	HIS	1	0.895	0.973	40.597	0.007	0.007	0.000	0.000	0.000	0.000
351	A	352	ASP	-1	-0.819	-0.914	42.015	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	353	ILE	0	0.008	-0.010	42.340	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	354	ASN	0	-0.034	-0.026	39.030	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	355	ASP	-1	-0.904	-0.943	37.722	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	356	LEU	0	-0.052	-0.019	37.654	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	357	ILE	0	-0.055	-0.011	38.068	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	358	LEU	0	0.003	-0.013	31.296	0.003	0.003	0.000	0.000	0.000	0.000
358	A	359	PRO	0	-0.025	0.005	33.437	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	360	LEU	0	-0.023	-0.024	30.989	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	361	GLY	0	0.016	0.021	29.819	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	362	ASP	-1	-0.891	-0.928	26.870	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	363	ILE	0	0.020	0.003	24.066	0.000	0.000	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.924	0.956	20.018	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	365	ILE	0	-0.023	-0.005	19.988	-0.013	-0.013	0.000	0.000	0.000	0.000
365	A	366	SER	0	-0.010	-0.021	14.744	0.005	0.005	0.000	0.000	0.000	0.000
366	A	367	GLN	0	0.057	0.012	15.824	0.002	0.002	0.000	0.000	0.000	0.000
367	A	368	LEU	0	0.016	0.000	12.282	0.003	0.003	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.821	-0.874	16.901	-0.245	-0.245	0.000	0.000	0.000	0.000
369	A	370	ILE	0	-0.021	-0.009	19.076	0.025	0.025	0.000	0.000	0.000	0.000
370	A	371	LEU	0	-0.017	-0.011	20.362	-0.014	-0.014	0.000	0.000	0.000	0.000
371	A	372	LEU	0	0.013	0.002	23.800	0.015	0.015	0.000	0.000	0.000	0.000
372	A	373	SER	0	0.027	0.037	26.289	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	374	ARG	1	0.911	0.942	24.456	0.175	0.175	0.000	0.000	0.000	0.000
374	A	375	LEU	0	0.014	0.028	28.577	0.005	0.005	0.000	0.000	0.000	0.000
375	A	376	LYS	1	0.938	0.961	31.727	0.074	0.074	0.000	0.000	0.000	0.000
376	A	377	ALA	0	0.044	0.030	33.116	0.004	0.004	0.000	0.000	0.000	0.000
377	A	378	ALA	0	0.013	-0.004	35.241	0.002	0.002	0.000	0.000	0.000	0.000
378	A	379	THR	0	0.001	-0.001	34.092	0.000	0.000	0.000	0.000	0.000	0.000
379	A	380	GLY	0	0.031	0.029	34.453	0.001	0.001	0.000	0.000	0.000	0.000
380	A	381	LYS	1	0.919	0.969	29.400	0.147	0.147	0.000	0.000	0.000	0.000
381	A	382	LYS	1	0.885	0.926	26.397	0.130	0.130	0.000	0.000	0.000	0.000
382	A	383	THR	0	-0.035	-0.020	28.722	-0.014	-0.014	0.000	0.000	0.000	0.000
383	A	384	PHE	0	0.042	0.020	22.505	0.008	0.008	0.000	0.000	0.000	0.000
384	A	385	SER	0	-0.011	0.002	28.635	0.006	0.006	0.000	0.000	0.000	0.000
385	A	386	ASN	0	-0.019	-0.017	30.387	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	387	ALA	0	0.047	0.030	32.130	0.004	0.004	0.000	0.000	0.000	0.000
387	A	388	PHE	0	0.039	0.002	28.870	0.007	0.007	0.000	0.000	0.000	0.000
388	A	389	ILE	0	-0.031	-0.009	27.681	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	390	ILE	0	0.004	0.013	25.475	0.011	0.011	0.000	0.000	0.000	0.000
390	A	391	SER	0	0.037	-0.007	24.678	-0.022	-0.022	0.000	0.000	0.000	0.000
391	A	392	ASN	0	0.036	0.038	23.281	0.019	0.019	0.000	0.000	0.000	0.000
392	A	393	ASN	0	0.002	-0.003	25.380	-0.015	-0.015	0.000	0.000	0.000	0.000
393	A	394	ASP	-1	-0.928	-0.947	22.984	-0.122	-0.122	0.000	0.000	0.000	0.000
394	A	395	SER	0	0.006	-0.003	21.196	-0.021	-0.021	0.000	0.000	0.000	0.000
395	A	396	LEU	0	-0.037	-0.020	16.092	0.010	0.010	0.000	0.000	0.000	0.000
396	A	397	THR	0	0.039	-0.024	19.097	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	398	LEU	0	-0.006	0.017	21.276	0.011	0.011	0.000	0.000	0.000	0.000
398	A	399	ASN	0	-0.025	-0.027	22.996	0.023	0.023	0.000	0.000	0.000	0.000
399	A	400	ASN	0	0.000	0.000	19.540	0.021	0.021	0.000	0.000	0.000	0.000
400	A	401	LEU	0	-0.003	0.004	23.934	0.006	0.006	0.000	0.000	0.000	0.000
401	A	402	ILE	0	-0.032	-0.019	26.750	0.010	0.010	0.000	0.000	0.000	0.000
402	A	403	SER	0	0.005	0.013	26.091	0.009	0.009	0.000	0.000	0.000	0.000
403	A	404	GLN	0	-0.034	-0.027	25.095	0.022	0.022	0.000	0.000	0.000	0.000
404	A	405	LEU	0	-0.037	-0.008	28.789	0.008	0.008	0.000	0.000	0.000	0.000
405	A	406	GLU	-1	-0.938	-0.993	31.587	-0.104	-0.104	0.000	0.000	0.000	0.000
406	A	407	ASN	0	-0.027	-0.006	30.282	0.009	0.009	0.000	0.000	0.000	0.000
407	A	408	ARG	1	0.827	0.906	28.738	0.154	0.154	0.000	0.000	0.000	0.000
408	A	409	TYR	0	-0.039	-0.041	34.189	0.005	0.005	0.000	0.000	0.000	0.000
409	A	410	GLU	-1	-0.893	-0.907	35.653	-0.080	-0.080	0.000	0.000	0.000	0.000
410	A	411	ILE	0	0.023	0.025	33.372	0.005	0.005	0.000	0.000	0.000	0.000
411	A	412	LEU	0	0.013	0.029	37.614	0.004	0.004	0.000	0.000	0.000	0.000
412	A	413	ASN	0	-0.020	-0.046	40.185	0.006	0.006	0.000	0.000	0.000	0.000
413	A	414	SER	0	-0.097	-0.056	40.269	0.004	0.004	0.000	0.000	0.000	0.000
414	A	415	ILE	0	0.047	0.026	41.633	0.003	0.003	0.000	0.000	0.000	0.000
415	A	416	ILE	0	-0.028	-0.014	43.974	0.004	0.004	0.000	0.000	0.000	0.000
416	A	417	GLN	0	0.066	0.056	44.963	0.005	0.005	0.000	0.000	0.000	0.000
417	A	418	GLU	-1	-0.956	-0.984	47.431	-0.052	-0.052	0.000	0.000	0.000	0.000
418	A	419	LYS	1	0.997	0.997	48.624	0.062	0.062	0.000	0.000	0.000	0.000
419	A	420	PHE	0	0.010	0.014	50.093	0.002	0.002	0.000	0.000	0.000	0.000
420	A	421	LYS	1	0.943	0.976	51.924	0.049	0.049	0.000	0.000	0.000	0.000
421	A	422	ILE	0	-0.009	0.008	53.635	0.002	0.002	0.000	0.000	0.000	0.000
422	A	423	CYS	0	-0.050	0.015	54.459	0.001	0.001	0.000	0.000	0.000	0.000
423	A	424	GLU	-1	-0.880	-0.933	56.325	-0.038	-0.038	0.000	0.000	0.000	0.000
424	A	425	THR	0	-0.072	-0.045	58.636	0.001	0.001	0.000	0.000	0.000	0.000
425	A	426	TYR	0	0.071	0.018	50.742	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	427	ASP	-1	-0.877	-0.934	55.060	-0.046	-0.046	0.000	0.000	0.000	0.000
427	A	428	SER	0	-0.032	-0.027	55.893	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	429	TYR	0	0.041	-0.010	47.933	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	430	ILE	0	0.009	-0.008	50.907	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	431	ASN	0	-0.022	0.001	51.221	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	432	SER	0	-0.026	-0.011	51.802	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	433	VAL	0	0.027	0.006	46.395	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	434	SER	0	-0.026	-0.017	47.082	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	435	GLU	-1	-0.926	-0.970	47.271	-0.061	-0.061	0.000	0.000	0.000	0.000
435	A	436	LEU	0	0.050	0.021	45.178	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	437	VAL	0	-0.021	0.010	42.040	-0.004	-0.004	0.000	0.000	0.000	0.000
437	A	438	LEU	0	-0.064	-0.026	42.527	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	439	GLU	-1	-0.928	-0.944	44.296	-0.065	-0.065	0.000	0.000	0.000	0.000
439	A	440	THR	0	-0.068	-0.047	40.722	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	441	THR	0	-0.083	-0.043	37.518	-0.006	-0.006	0.000	0.000	0.000	0.000
441	A	442	PRO	0	-0.013	-0.004	34.115	0.001	0.001	0.000	0.000	0.000	0.000
442	A	443	LYS	1	0.957	0.975	35.382	0.102	0.102	0.000	0.000	0.000	0.000
443	A	444	ASN	0	-0.034	-0.020	31.535	0.005	0.005	0.000	0.000	0.000	0.000
444	A	445	LEU	0	-0.003	0.011	31.168	-0.009	-0.009	0.000	0.000	0.000	0.000
445	A	446	SER	0	0.015	-0.009	28.213	0.010	0.010	0.000	0.000	0.000	0.000
446	A	447	MET	0	0.024	-0.005	30.373	0.010	0.010	0.000	0.000	0.000	0.000
447	A	448	ASP	-1	-0.868	-0.934	28.859	-0.161	-0.161	0.000	0.000	0.000	0.000
448	A	449	GLY	0	0.011	-0.002	30.785	0.007	0.007	0.000	0.000	0.000	0.000
449	A	450	SER	0	0.002	-0.010	32.053	0.011	0.011	0.000	0.000	0.000	0.000
450	A	451	SER	0	0.014	0.002	34.385	0.009	0.009	0.000	0.000	0.000	0.000
451	A	452	PHE	0	-0.063	-0.014	33.688	0.006	0.006	0.000	0.000	0.000	0.000
452	A	453	TYR	0	0.078	0.021	34.190	0.007	0.007	0.000	0.000	0.000	0.000
453	A	454	GLN	0	-0.027	-0.011	38.227	0.007	0.007	0.000	0.000	0.000	0.000
454	A	455	GLN	0	-0.069	-0.040	38.718	0.009	0.009	0.000	0.000	0.000	0.000
455	A	456	ILE	0	-0.029	0.006	38.823	0.004	0.004	0.000	0.000	0.000	0.000
456	A	457	ILE	0	0.026	0.017	42.171	0.004	0.004	0.000	0.000	0.000	0.000
457	A	458	GLY	0	-0.011	0.004	44.749	0.004	0.004	0.000	0.000	0.000	0.000
458	A	459	TYR	0	-0.006	-0.035	41.805	0.002	0.002	0.000	0.000	0.000	0.000
459	A	460	LEU	0	-0.007	-0.006	44.725	0.002	0.002	0.000	0.000	0.000	0.000
460	A	461	SER	0	-0.023	-0.018	47.866	0.002	0.002	0.000	0.000	0.000	0.000
461	A	462	SER	0	0.055	0.029	44.574	0.000	0.000	0.000	0.000	0.000	0.000
462	A	463	GLY	0	-0.043	-0.005	46.760	0.001	0.001	0.000	0.000	0.000	0.000
463	A	464	PHE	0	-0.034	-0.029	48.467	0.003	0.003	0.000	0.000	0.000	0.000
464	A	465	LYS	1	0.958	0.961	50.195	0.060	0.060	0.000	0.000	0.000	0.000
465	A	466	PRO	0	-0.049	-0.025	49.675	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	467	GLU	-1	-0.922	-0.956	46.201	-0.065	-0.065	0.000	0.000	0.000	0.000
467	A	468	VAL	0	-0.038	0.000	45.110	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	469	ASN	0	0.000	-0.014	41.109	0.000	0.000	0.000	0.000	0.000	0.000
469	A	470	SER	0	0.107	0.031	40.652	-0.005	-0.005	0.000	0.000	0.000	0.000
470	A	471	THR	0	0.008	0.006	39.108	-0.003	-0.003	0.000	0.000	0.000	0.000
471	A	472	VAL	0	0.015	0.020	34.564	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	473	PHE	0	0.025	0.000	34.326	-0.008	-0.008	0.000	0.000	0.000	0.000
473	A	474	PHE	0	0.000	0.001	34.163	-0.006	-0.006	0.000	0.000	0.000	0.000
474	A	475	SER	0	-0.001	-0.020	34.502	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	476	GLY	0	0.044	0.041	34.095	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	477	PRO	0	0.010	-0.020	31.294	-0.008	-0.008	0.000	0.000	0.000	0.000
477	A	478	ASN	0	0.019	0.014	29.753	-0.012	-0.012	0.000	0.000	0.000	0.000
478	A	479	ILE	0	-0.025	0.006	28.934	-0.013	-0.013	0.000	0.000	0.000	0.000
479	A	480	TYR	0	0.013	0.001	27.044	-0.008	-0.008	0.000	0.000	0.000	0.000
480	A	481	SER	0	0.012	-0.004	24.951	-0.014	-0.014	0.000	0.000	0.000	0.000
481	A	482	SER	0	-0.009	-0.001	24.039	-0.014	-0.014	0.000	0.000	0.000	0.000
482	A	483	ALA	0	0.023	0.024	23.558	-0.014	-0.014	0.000	0.000	0.000	0.000
483	A	484	THR	0	-0.038	-0.028	20.384	-0.017	-0.017	0.000	0.000	0.000	0.000
484	A	485	CYS	0	-0.079	-0.033	19.380	-0.038	-0.038	0.000	0.000	0.000	0.000
485	A	486	ASP	-1	-0.755	-0.887	19.218	-0.256	-0.256	0.000	0.000	0.000	0.000
486	A	487	THR	0	-0.015	-0.004	15.990	-0.020	-0.020	0.000	0.000	0.000	0.000
487	A	488	TYR	0	-0.011	0.016	13.180	-0.084	-0.084	0.000	0.000	0.000	0.000
488	A	489	HIS	0	-0.024	-0.019	14.149	-0.038	-0.038	0.000	0.000	0.000	0.000
489	A	490	PHE	0	-0.022	0.002	9.933	0.004	0.004	0.000	0.000	0.000	0.000
490	A	491	ILE	0	0.010	0.023	15.747	0.029	0.029	0.000	0.000	0.000	0.000
491	A	492	LYS	1	0.952	0.960	19.495	0.191	0.191	0.000	0.000	0.000	0.000
492	A	493	ASN	0	-0.042	-0.017	22.734	0.005	0.005	0.000	0.000	0.000	0.000
493	A	494	THR	0	0.043	0.057	22.619	0.019	0.019	0.000	0.000	0.000	0.000
494	A	495	PHE	0	0.007	-0.016	25.593	0.008	0.008	0.000	0.000	0.000	0.000
495	A	496	ASP	-1	-0.848	-0.903	24.209	-0.209	-0.209	0.000	0.000	0.000	0.000
496	A	497	MET	0	-0.029	-0.017	25.089	0.000	0.000	0.000	0.000	0.000	0.000
497	A	498	LEU	0	0.013	0.018	18.812	-0.013	-0.013	0.000	0.000	0.000	0.000
498	A	499	SER	0	0.049	0.021	20.208	0.023	0.023	0.000	0.000	0.000	0.000
499	A	500	SER	0	0.006	-0.022	21.831	-0.008	-0.008	0.000	0.000	0.000	0.000
500	A	501	GLN	0	0.014	0.004	16.271	-0.042	-0.042	0.000	0.000	0.000	0.000
501	A	502	ASN	0	0.054	0.022	16.409	-0.043	-0.043	0.000	0.000	0.000	0.000
502	A	503	GLN	0	-0.074	-0.035	18.561	0.008	0.008	0.000	0.000	0.000	0.000
503	A	504	GLU	-1	-0.963	-0.972	18.994	-0.202	-0.202	0.000	0.000	0.000	0.000
504	A	505	ILE	0	-0.028	-0.002	14.535	0.010	0.010	0.000	0.000	0.000	0.000
505	A	506	PHE	0	-0.025	-0.009	17.123	0.010	0.010	0.000	0.000	0.000	0.000
506	A	507	GLU	-1	-0.854	-0.934	20.473	-0.131	-0.131	0.000	0.000	0.000	0.000
507	A	508	ALA	0	-0.016	-0.006	22.487	0.003	0.003	0.000	0.000	0.000	0.000
508	A	509	SER	0	0.017	-0.014	24.347	0.004	0.004	0.000	0.000	0.000	0.000
509	A	510	ASN	0	0.051	-0.003	25.763	0.001	0.001	0.000	0.000	0.000	0.000
510	A	511	ASN	0	-0.028	0.003	27.330	0.004	0.004	0.000	0.000	0.000	0.000
511	A	512	LEU	0	-0.016	-0.002	26.411	0.005	0.005	0.000	0.000	0.000	0.000
512	A	513	TYR	0	-0.036	-0.012	29.194	0.001	0.001	0.000	0.000	0.000	0.000
513	A	514	PHE	0	0.009	0.009	33.279	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	515	SER	0	0.022	-0.003	35.082	0.001	0.001	0.000	0.000	0.000	0.000
515	A	516	LYS	1	0.831	0.940	35.117	0.065	0.065	0.000	0.000	0.000	0.000
516	A	517	THR	0	0.034	-0.011	39.870	0.004	0.004	0.000	0.000	0.000	0.000
517	A	518	HIS	1	0.781	0.857	42.726	0.034	0.034	0.000	0.000	0.000	0.000
518	A	519	ASP	-1	-0.886	-0.952	44.953	-0.042	-0.042	0.000	0.000	0.000	0.000
519	A	520	GLU	-1	-0.893	-0.938	39.199	-0.071	-0.071	0.000	0.000	0.000	0.000
520	A	521	PHE	0	-0.038	-0.029	41.032	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	522	LYS	1	0.882	0.940	44.373	0.040	0.040	0.000	0.000	0.000	0.000
522	A	523	SER	0	0.070	0.031	42.909	0.001	0.001	0.000	0.000	0.000	0.000
523	A	524	SER	0	-0.013	-0.004	41.728	-0.003	-0.003	0.000	0.000	0.000	0.000
524	A	525	TRP	0	-0.090	-0.045	43.784	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	526	LEU	0	-0.031	-0.003	43.006	0.001	0.001	0.000	0.000	0.000	0.000
526	A	527	LEU	0	-0.008	0.018	41.051	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	528	ARG	1	0.883	0.935	44.420	0.059	0.059	0.000	0.000	0.000	0.000
528	A	529	SER	0	0.083	0.047	48.013	0.000	0.000	0.000	0.000	0.000	0.000
529	A	530	ASN	0	0.002	-0.001	50.503	0.000	0.000	0.000	0.000	0.000	0.000
530	A	531	ILE	0	0.050	0.017	50.994	0.001	0.001	0.000	0.000	0.000	0.000
531	A	532	ALA	0	-0.016	-0.013	54.050	0.001	0.001	0.000	0.000	0.000	0.000
532	A	533	GLU	-1	-0.907	-0.947	56.493	-0.038	-0.038	0.000	0.000	0.000	0.000
533	A	534	LYS	1	0.963	0.985	58.492	0.037	0.037	0.000	0.000	0.000	0.000
534	A	535	GLU	-1	-0.995	-1.025	60.080	-0.033	-0.033	0.000	0.000	0.000	0.000
535	A	536	PHE	0	0.053	0.032	60.337	0.001	0.001	0.000	0.000	0.000	0.000
536	A	537	GLN	0	0.035	-0.009	58.966	0.001	0.001	0.000	0.000	0.000	0.000
537	A	538	LYS	1	0.896	0.962	63.527	0.033	0.033	0.000	0.000	0.000	0.000
538	A	539	LEU	0	0.006	0.014	66.138	0.001	0.001	0.000	0.000	0.000	0.000
539	A	540	ILE	0	-0.037	0.004	63.085	0.001	0.001	0.000	0.000	0.000	0.000
540	A	541	LYS	1	0.964	0.991	67.291	0.028	0.028	0.000	0.000	0.000	0.000

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