FMO DATABASE

FMODB ID: 2NMNR

Calculation Name: 2GRV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GRV

Chain ID: A

ChEMBL ID:

UniProt ID: A0R2I8

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	515
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9697511.488839
FMO2-HF: Nuclear repulsion	9507420.55829
FMO2-HF: Total energy	-190090.93055
FMO2-MP2: Total energy	-190653.379337

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:25:ALA)

Summations of interaction energy for fragment #1(A:25:ALA)

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.
-2.15	-0.924	-0.008	-0.581	-0.636	0.003

Interaction energy analysis for fragmet #1(A:25:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.000

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	27	THR	0	-0.003	-0.021	3.898	-0.067	1.159	-0.008	-0.581	-0.636	0.003
4	A	28	GLN	0	-0.033	-0.013	5.805	0.689	0.689	0.000	0.000	0.000	0.000
5	A	29	ILE	0	-0.005	0.012	7.827	0.116	0.116	0.000	0.000	0.000	0.000
6	A	30	ILE	0	-0.044	-0.016	9.579	0.032	0.032	0.000	0.000	0.000	0.000
7	A	31	MET	0	0.000	0.008	13.131	0.019	0.019	0.000	0.000	0.000	0.000
8	A	32	ALA	0	-0.006	0.002	16.956	0.020	0.020	0.000	0.000	0.000	0.000
9	A	33	ILE	0	0.010	-0.002	19.649	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	34	ASP	-1	-0.796	-0.872	22.650	-0.101	-0.101	0.000	0.000	0.000	0.000
11	A	35	SER	0	-0.029	-0.021	24.609	0.013	0.013	0.000	0.000	0.000	0.000
12	A	36	ILE	0	-0.030	-0.015	22.067	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	37	GLY	0	0.025	0.030	24.616	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	38	PRO	0	0.011	0.015	28.357	0.003	0.003	0.000	0.000	0.000	0.000
15	A	39	GLY	0	-0.024	-0.007	29.112	0.008	0.008	0.000	0.000	0.000	0.000
16	A	40	PHE	0	-0.007	-0.004	24.436	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	41	ASN	0	0.035	0.011	28.271	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	42	PRO	0	-0.019	-0.010	29.705	0.009	0.009	0.000	0.000	0.000	0.000
19	A	43	HIS	1	0.808	0.904	32.418	0.122	0.122	0.000	0.000	0.000	0.000
20	A	44	LEU	0	0.028	0.036	34.685	0.007	0.007	0.000	0.000	0.000	0.000
21	A	45	LEU	0	-0.005	-0.006	36.163	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	46	SER	0	-0.084	-0.065	35.518	0.001	0.001	0.000	0.000	0.000	0.000
23	A	47	ASP	-1	-0.799	-0.887	31.951	-0.090	-0.090	0.000	0.000	0.000	0.000
24	A	48	GLN	0	-0.045	-0.011	31.894	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	49	SER	0	0.035	0.002	28.634	0.004	0.004	0.000	0.000	0.000	0.000
26	A	50	PRO	0	0.031	0.022	27.397	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	51	VAL	0	0.029	0.016	23.047	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	52	ASN	0	-0.003	-0.012	24.875	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	53	ALA	0	0.035	0.020	26.632	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	54	ALA	0	0.005	-0.003	22.990	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	55	ILE	0	0.000	-0.009	20.111	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	56	ALA	0	0.026	0.005	22.943	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	57	SER	0	-0.020	-0.005	25.176	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	58	LEU	0	0.002	0.008	19.074	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	59	VAL	0	-0.040	-0.020	19.931	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	60	LEU	0	-0.005	0.004	22.501	0.014	0.014	0.000	0.000	0.000	0.000
37	A	61	PRO	0	0.017	0.038	26.246	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	62	SER	0	-0.045	-0.031	28.648	0.012	0.012	0.000	0.000	0.000	0.000
39	A	63	SER	0	0.057	0.015	31.674	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	64	PHE	0	-0.042	-0.023	34.395	0.002	0.002	0.000	0.000	0.000	0.000
41	A	65	ARG	1	0.813	0.895	26.627	0.212	0.212	0.000	0.000	0.000	0.000
42	A	66	PRO	0	-0.006	0.018	31.356	0.006	0.006	0.000	0.000	0.000	0.000
43	A	67	VAL	0	0.003	-0.006	32.243	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	68	PRO	0	0.001	-0.018	32.787	0.009	0.009	0.000	0.000	0.000	0.000
45	A	69	ASP	-1	-0.802	-0.879	35.935	-0.103	-0.103	0.000	0.000	0.000	0.000
46	A	70	PRO	0	-0.005	-0.015	39.445	0.004	0.004	0.000	0.000	0.000	0.000
47	A	71	THR	0	-0.055	-0.034	42.332	0.006	0.006	0.000	0.000	0.000	0.000
48	A	72	SER	0	-0.041	-0.011	41.901	0.006	0.006	0.000	0.000	0.000	0.000
49	A	73	PRO	0	0.014	-0.007	44.010	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	74	THR	0	0.005	0.000	40.007	0.003	0.003	0.000	0.000	0.000	0.000
51	A	75	GLY	0	-0.022	-0.023	40.241	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	76	SER	0	-0.044	-0.014	36.632	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	77	ARG	1	0.837	0.926	37.504	0.117	0.117	0.000	0.000	0.000	0.000
54	A	78	TRP	0	0.007	-0.012	33.910	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	79	GLU	-1	-0.900	-0.960	35.212	-0.127	-0.127	0.000	0.000	0.000	0.000
56	A	80	LEU	0	0.001	0.000	34.578	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	81	ASP	-1	-0.740	-0.857	29.364	-0.219	-0.219	0.000	0.000	0.000	0.000
58	A	82	THR	0	0.013	0.000	30.444	0.003	0.003	0.000	0.000	0.000	0.000
59	A	83	THR	0	-0.009	0.015	25.746	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	84	LEU	0	-0.009	0.005	28.560	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	85	LEU	0	-0.066	-0.029	30.460	0.010	0.010	0.000	0.000	0.000	0.000
62	A	86	GLU	-1	-0.921	-0.966	33.686	-0.130	-0.130	0.000	0.000	0.000	0.000
63	A	87	SER	0	-0.097	-0.090	36.123	0.001	0.001	0.000	0.000	0.000	0.000
64	A	88	ALA	0	0.052	0.017	38.756	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	89	GLU	-1	-0.858	-0.880	40.548	-0.094	-0.094	0.000	0.000	0.000	0.000
66	A	90	VAL	0	0.019	0.018	44.316	0.002	0.002	0.000	0.000	0.000	0.000
67	A	91	THR	0	-0.061	-0.026	47.404	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	92	GLN	0	-0.020	-0.018	49.580	0.003	0.003	0.000	0.000	0.000	0.000
69	A	93	GLU	-1	-0.895	-0.954	52.333	-0.063	-0.063	0.000	0.000	0.000	0.000
70	A	94	ASN	0	-0.071	-0.020	54.779	0.001	0.001	0.000	0.000	0.000	0.000
71	A	95	PRO	0	0.030	0.024	54.531	0.001	0.001	0.000	0.000	0.000	0.000
72	A	96	PHE	0	0.031	0.012	48.739	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	97	THR	0	-0.016	-0.036	48.734	0.000	0.000	0.000	0.000	0.000	0.000
74	A	98	VAL	0	0.031	0.008	43.493	0.000	0.000	0.000	0.000	0.000	0.000
75	A	99	THR	0	-0.031	-0.021	44.021	0.000	0.000	0.000	0.000	0.000	0.000
76	A	100	TYR	0	0.032	0.000	38.464	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	101	LYS	1	0.856	0.928	38.678	0.096	0.096	0.000	0.000	0.000	0.000
78	A	102	ILE	0	0.003	-0.003	33.120	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	103	ARG	1	0.891	0.949	29.880	0.180	0.180	0.000	0.000	0.000	0.000
80	A	104	PRO	0	-0.029	-0.018	32.143	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	105	GLU	-1	-0.850	-0.933	27.510	-0.166	-0.166	0.000	0.000	0.000	0.000
82	A	106	ALA	0	-0.020	0.011	27.382	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	107	GLN	0	-0.040	-0.033	23.219	0.036	0.036	0.000	0.000	0.000	0.000
84	A	108	TRP	0	0.013	-0.007	25.533	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	109	THR	0	-0.038	-0.023	20.132	0.006	0.006	0.000	0.000	0.000	0.000
86	A	110	ASP	-1	-0.773	-0.883	22.068	-0.135	-0.135	0.000	0.000	0.000	0.000
87	A	111	ASN	0	-0.039	-0.028	23.729	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	112	ALA	0	-0.021	0.013	26.189	0.008	0.008	0.000	0.000	0.000	0.000
89	A	113	PRO	0	-0.005	-0.007	29.020	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	114	ILE	0	-0.018	-0.001	27.455	0.006	0.006	0.000	0.000	0.000	0.000
91	A	115	ALA	0	0.009	0.002	31.580	0.001	0.001	0.000	0.000	0.000	0.000
92	A	116	ALA	0	0.011	-0.001	35.411	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	117	ASP	-1	-0.863	-0.921	37.543	-0.076	-0.076	0.000	0.000	0.000	0.000
94	A	118	ASP	-1	-0.755	-0.884	33.384	-0.113	-0.113	0.000	0.000	0.000	0.000
95	A	119	TYR	0	-0.029	-0.027	35.280	0.000	0.000	0.000	0.000	0.000	0.000
96	A	120	TRP	0	-0.013	-0.011	38.589	0.004	0.004	0.000	0.000	0.000	0.000
97	A	121	TYR	0	0.029	0.004	35.292	0.003	0.003	0.000	0.000	0.000	0.000
98	A	122	LEU	0	0.019	0.013	35.560	0.003	0.003	0.000	0.000	0.000	0.000
99	A	123	TRP	0	0.018	0.012	38.528	0.003	0.003	0.000	0.000	0.000	0.000
100	A	124	ARG	1	0.898	0.954	42.199	0.061	0.061	0.000	0.000	0.000	0.000
101	A	125	GLN	0	-0.034	0.010	37.907	0.005	0.005	0.000	0.000	0.000	0.000
102	A	126	MET	0	-0.006	-0.001	39.351	0.002	0.002	0.000	0.000	0.000	0.000
103	A	127	VAL	0	-0.033	0.001	41.971	0.002	0.002	0.000	0.000	0.000	0.000
104	A	128	SER	0	-0.080	-0.073	43.932	0.004	0.004	0.000	0.000	0.000	0.000
105	A	129	GLN	0	-0.052	-0.011	39.979	0.003	0.003	0.000	0.000	0.000	0.000
106	A	130	PRO	0	0.030	0.010	43.024	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	131	GLY	0	0.009	-0.007	41.895	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	132	VAL	0	-0.025	-0.003	39.645	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	133	VAL	0	-0.048	-0.032	37.217	0.004	0.004	0.000	0.000	0.000	0.000
110	A	134	ASP	-1	-0.804	-0.893	40.450	-0.073	-0.073	0.000	0.000	0.000	0.000
111	A	135	PRO	0	0.057	0.044	43.468	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	136	ALA	0	0.030	0.023	44.423	0.000	0.000	0.000	0.000	0.000	0.000
113	A	137	GLY	0	0.031	0.000	45.295	0.002	0.002	0.000	0.000	0.000	0.000
114	A	138	TYR	0	0.025	-0.016	38.537	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	139	ASP	-1	-0.827	-0.919	45.143	-0.057	-0.057	0.000	0.000	0.000	0.000
116	A	140	LEU	0	-0.052	-0.005	48.530	0.003	0.003	0.000	0.000	0.000	0.000
117	A	141	ILE	0	-0.042	0.001	44.157	0.001	0.001	0.000	0.000	0.000	0.000
118	A	142	THR	0	-0.027	-0.025	48.541	0.002	0.002	0.000	0.000	0.000	0.000
119	A	143	GLY	0	-0.018	-0.018	48.846	0.003	0.003	0.000	0.000	0.000	0.000
120	A	144	VAL	0	0.005	0.009	42.280	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	145	GLN	0	-0.042	-0.015	45.449	0.004	0.004	0.000	0.000	0.000	0.000
122	A	146	SER	0	0.014	-0.015	40.793	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	147	VAL	0	-0.020	-0.019	42.395	0.005	0.005	0.000	0.000	0.000	0.000
124	A	148	GLU	-1	-0.884	-0.948	41.184	-0.078	-0.078	0.000	0.000	0.000	0.000
125	A	149	GLY	0	-0.029	-0.012	39.905	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	150	GLY	0	0.018	0.024	38.480	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	151	LYS	1	0.778	0.893	31.431	0.132	0.132	0.000	0.000	0.000	0.000
128	A	152	GLN	0	0.014	0.011	37.601	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	153	ALA	0	0.015	0.008	39.564	0.005	0.005	0.000	0.000	0.000	0.000
130	A	154	VAL	0	-0.026	-0.014	41.500	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	155	VAL	0	0.024	0.017	42.743	0.002	0.002	0.000	0.000	0.000	0.000
132	A	156	THR	0	-0.026	0.010	45.998	0.000	0.000	0.000	0.000	0.000	0.000
133	A	157	PHE	0	-0.030	-0.018	45.322	0.000	0.000	0.000	0.000	0.000	0.000
134	A	158	SER	0	-0.025	-0.016	51.097	0.002	0.002	0.000	0.000	0.000	0.000
135	A	159	GLN	0	-0.019	-0.006	53.164	0.005	0.005	0.000	0.000	0.000	0.000
136	A	160	PRO	0	0.031	0.010	52.566	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	161	TYR	0	0.031	0.013	44.522	0.000	0.000	0.000	0.000	0.000	0.000
138	A	162	PRO	0	0.018	0.010	47.975	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	163	ALA	0	0.003	0.011	44.080	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	164	TRP	0	-0.005	-0.014	41.866	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	165	ARG	1	0.919	0.963	39.749	0.095	0.095	0.000	0.000	0.000	0.000
142	A	166	GLU	-1	-0.775	-0.874	38.489	-0.108	-0.108	0.000	0.000	0.000	0.000
143	A	167	LEU	0	-0.067	-0.015	38.196	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	168	PHE	0	-0.036	-0.019	36.883	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	169	ASN	0	0.059	0.032	33.431	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	170	ASP	-1	-0.862	-0.942	30.081	-0.143	-0.143	0.000	0.000	0.000	0.000
147	A	171	ILE	0	-0.026	0.012	31.137	0.011	0.011	0.000	0.000	0.000	0.000
148	A	172	LEU	0	0.017	-0.009	29.508	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	173	PRO	0	0.016	0.022	28.175	0.007	0.007	0.000	0.000	0.000	0.000
150	A	174	ALA	0	0.050	0.016	31.293	0.008	0.008	0.000	0.000	0.000	0.000
151	A	175	HIS	0	-0.125	-0.077	29.412	0.010	0.010	0.000	0.000	0.000	0.000
152	A	176	ILE	0	-0.009	0.001	28.497	0.004	0.004	0.000	0.000	0.000	0.000
153	A	177	VAL	0	-0.003	-0.016	30.936	0.007	0.007	0.000	0.000	0.000	0.000
154	A	178	LYS	1	0.833	0.915	33.204	0.059	0.059	0.000	0.000	0.000	0.000
155	A	179	ASP	-1	-0.865	-0.926	34.544	-0.050	-0.050	0.000	0.000	0.000	0.000
156	A	180	ILE	0	-0.027	0.011	28.555	0.005	0.005	0.000	0.000	0.000	0.000
157	A	181	PRO	0	0.000	-0.019	31.523	0.002	0.002	0.000	0.000	0.000	0.000
158	A	182	GLY	0	0.030	0.017	33.142	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	183	GLY	0	0.013	0.008	35.041	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	184	PHE	0	0.049	0.006	34.157	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	185	GLY	0	0.032	0.022	35.089	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	186	ALA	0	-0.007	-0.015	34.406	0.002	0.002	0.000	0.000	0.000	0.000
163	A	187	GLY	0	-0.014	0.012	31.938	0.000	0.000	0.000	0.000	0.000	0.000
164	A	188	LEU	0	-0.002	-0.004	28.254	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	189	ALA	0	0.014	0.017	28.710	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	190	ARG	1	0.827	0.881	26.248	0.080	0.080	0.000	0.000	0.000	0.000
167	A	191	ALA	0	-0.001	0.013	24.469	0.000	0.000	0.000	0.000	0.000	0.000
168	A	192	MET	0	0.048	0.020	22.737	0.005	0.005	0.000	0.000	0.000	0.000
169	A	193	PRO	0	-0.021	-0.004	22.827	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	194	VAL	0	-0.007	0.000	23.224	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	195	THR	0	-0.004	0.001	21.630	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	196	GLY	0	0.043	-0.002	24.026	0.004	0.004	0.000	0.000	0.000	0.000
173	A	197	GLY	0	0.020	0.033	22.886	0.014	0.014	0.000	0.000	0.000	0.000
174	A	198	GLN	0	0.000	-0.004	18.560	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	199	PHE	0	-0.031	-0.017	14.422	-0.069	-0.069	0.000	0.000	0.000	0.000
176	A	200	ARG	1	0.763	0.846	12.450	0.555	0.555	0.000	0.000	0.000	0.000
177	A	201	VAL	0	0.017	-0.006	16.843	-0.045	-0.045	0.000	0.000	0.000	0.000
178	A	202	GLU	-1	-0.840	-0.871	12.403	-0.369	-0.369	0.000	0.000	0.000	0.000
179	A	203	THR	0	-0.063	-0.049	14.788	0.046	0.046	0.000	0.000	0.000	0.000
180	A	204	ILE	0	0.050	0.019	17.301	-0.026	-0.026	0.000	0.000	0.000	0.000
181	A	205	ASP	-1	-0.844	-0.919	19.168	0.008	0.008	0.000	0.000	0.000	0.000
182	A	206	PRO	0	0.037	0.005	20.966	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	207	GLN	0	-0.061	-0.029	22.161	0.013	0.013	0.000	0.000	0.000	0.000
184	A	208	ARG	1	0.776	0.856	15.606	0.026	0.026	0.000	0.000	0.000	0.000
185	A	209	ASP	-1	-0.783	-0.868	20.909	-0.085	-0.085	0.000	0.000	0.000	0.000
186	A	210	GLU	-1	-0.861	-0.907	15.722	-0.118	-0.118	0.000	0.000	0.000	0.000
187	A	211	ILE	0	0.016	0.003	17.806	0.023	0.023	0.000	0.000	0.000	0.000
188	A	212	LEU	0	-0.023	0.013	10.464	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	213	LEU	0	0.018	0.016	14.552	0.034	0.034	0.000	0.000	0.000	0.000
190	A	214	ALA	0	0.024	0.005	12.213	-0.121	-0.121	0.000	0.000	0.000	0.000
191	A	215	ARG	1	0.868	0.927	9.363	1.357	1.357	0.000	0.000	0.000	0.000
192	A	216	ASN	0	0.007	0.005	14.375	0.031	0.031	0.000	0.000	0.000	0.000
193	A	217	ASP	-1	-0.887	-0.945	12.994	-0.720	-0.720	0.000	0.000	0.000	0.000
194	A	218	ARG	1	0.806	0.908	15.977	0.226	0.226	0.000	0.000	0.000	0.000
195	A	219	PHE	0	-0.014	0.005	19.255	0.038	0.038	0.000	0.000	0.000	0.000
196	A	220	TRP	0	-0.021	-0.014	21.108	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	221	SER	0	-0.008	-0.005	22.453	0.017	0.017	0.000	0.000	0.000	0.000
198	A	222	VAL	0	-0.008	-0.010	20.535	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	223	PRO	0	0.028	0.013	16.021	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	224	ALA	0	0.028	0.023	15.135	0.016	0.016	0.000	0.000	0.000	0.000
201	A	225	LYS	1	0.767	0.874	13.878	0.479	0.479	0.000	0.000	0.000	0.000
202	A	226	PRO	0	-0.001	0.019	10.627	-0.211	-0.211	0.000	0.000	0.000	0.000
203	A	227	ASP	-1	-0.801	-0.876	6.884	-2.852	-2.852	0.000	0.000	0.000	0.000
204	A	228	LEU	0	-0.021	-0.014	6.842	0.200	0.200	0.000	0.000	0.000	0.000
205	A	229	VAL	0	0.018	0.005	10.380	-0.073	-0.073	0.000	0.000	0.000	0.000
206	A	230	LEU	0	-0.036	0.001	11.769	0.075	0.075	0.000	0.000	0.000	0.000
207	A	231	PHE	0	0.042	0.017	13.633	0.018	0.018	0.000	0.000	0.000	0.000
208	A	232	ARG	1	0.926	0.941	13.974	0.195	0.195	0.000	0.000	0.000	0.000
209	A	233	ARG	1	0.851	0.909	18.240	0.046	0.046	0.000	0.000	0.000	0.000
210	A	234	GLY	0	-0.011	-0.002	20.346	0.002	0.002	0.000	0.000	0.000	0.000
211	A	235	GLY	0	-0.009	0.002	21.813	0.009	0.009	0.000	0.000	0.000	0.000
212	A	236	ALA	0	0.017	0.003	24.173	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	237	PRO	0	0.042	0.013	25.710	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	238	ALA	0	0.030	0.015	26.012	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	239	ALA	0	-0.010	0.001	22.761	0.001	0.001	0.000	0.000	0.000	0.000
216	A	240	LEU	0	0.015	0.022	20.756	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	241	ALA	0	0.014	-0.014	21.277	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	242	ASP	-1	-0.851	-0.915	21.587	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	243	SER	0	-0.025	-0.028	16.163	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	244	ILE	0	-0.038	-0.021	16.934	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	245	ARG	1	0.837	0.916	18.778	0.051	0.051	0.000	0.000	0.000	0.000
222	A	246	ASN	0	-0.065	-0.033	16.533	0.002	0.002	0.000	0.000	0.000	0.000
223	A	247	GLY	0	0.024	0.029	14.902	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	248	ASP	-1	-0.855	-0.911	12.002	-0.173	-0.173	0.000	0.000	0.000	0.000
225	A	249	THR	0	-0.039	-0.024	12.819	-0.055	-0.055	0.000	0.000	0.000	0.000
226	A	250	GLN	0	-0.049	-0.024	11.488	-0.113	-0.113	0.000	0.000	0.000	0.000
227	A	251	VAL	0	0.030	0.009	15.551	0.021	0.021	0.000	0.000	0.000	0.000
228	A	252	ALA	0	-0.005	-0.008	18.559	0.009	0.009	0.000	0.000	0.000	0.000
229	A	253	GLN	0	-0.014	-0.013	21.442	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	254	VAL	0	-0.023	-0.003	23.892	0.001	0.001	0.000	0.000	0.000	0.000
231	A	255	HIS	1	0.793	0.853	26.659	0.100	0.100	0.000	0.000	0.000	0.000
232	A	256	GLY	0	0.056	0.008	29.238	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	257	GLY	0	0.063	0.060	31.323	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	258	ALA	0	0.007	-0.014	33.401	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	259	ALA	0	0.001	0.001	34.430	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	260	THR	0	0.030	0.012	28.584	0.002	0.002	0.000	0.000	0.000	0.000
237	A	261	PHE	0	-0.001	0.011	29.421	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	262	ALA	0	0.025	0.010	30.173	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	263	GLN	0	-0.041	-0.029	27.915	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	264	LEU	0	-0.001	0.000	24.073	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	265	SER	0	0.006	-0.007	26.519	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	266	ALA	0	-0.044	-0.007	29.008	0.001	0.001	0.000	0.000	0.000	0.000
243	A	267	ILE	0	-0.081	-0.022	22.577	0.010	0.010	0.000	0.000	0.000	0.000
244	A	268	PRO	0	0.010	-0.013	24.284	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	269	ASP	-1	-0.909	-0.957	22.991	-0.151	-0.151	0.000	0.000	0.000	0.000
246	A	270	VAL	0	-0.058	-0.017	21.549	-0.023	-0.023	0.000	0.000	0.000	0.000
247	A	271	ARG	1	0.846	0.935	21.004	0.271	0.271	0.000	0.000	0.000	0.000
248	A	272	THR	0	0.009	-0.014	24.697	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	273	ALA	0	0.005	0.003	27.332	0.005	0.005	0.000	0.000	0.000	0.000
250	A	274	ARG	1	0.868	0.910	29.561	0.091	0.091	0.000	0.000	0.000	0.000
251	A	275	ILE	0	-0.009	0.006	28.456	0.001	0.001	0.000	0.000	0.000	0.000
252	A	276	VAL	0	0.016	0.008	32.302	0.004	0.004	0.000	0.000	0.000	0.000
253	A	277	THR	0	0.002	0.002	31.383	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	278	PRO	0	0.020	0.024	31.952	0.009	0.009	0.000	0.000	0.000	0.000
255	A	279	ARG	1	0.803	0.883	33.432	0.095	0.095	0.000	0.000	0.000	0.000
256	A	280	VAL	0	0.024	0.008	36.831	0.000	0.000	0.000	0.000	0.000	0.000
257	A	281	MET	0	-0.020	0.012	39.425	0.002	0.002	0.000	0.000	0.000	0.000
258	A	282	GLN	0	0.017	-0.006	41.635	0.002	0.002	0.000	0.000	0.000	0.000
259	A	283	LEU	0	0.043	0.043	45.190	0.001	0.001	0.000	0.000	0.000	0.000
260	A	284	THR	0	-0.062	-0.044	47.843	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	285	LEU	0	0.013	0.007	49.986	0.001	0.001	0.000	0.000	0.000	0.000
262	A	286	ARG	1	0.840	0.920	51.271	0.033	0.033	0.000	0.000	0.000	0.000
263	A	287	ALA	0	0.031	0.011	54.971	0.002	0.002	0.000	0.000	0.000	0.000
264	A	288	GLN	0	-0.001	0.011	54.365	0.001	0.001	0.000	0.000	0.000	0.000
265	A	289	GLN	0	-0.027	-0.013	56.573	0.001	0.001	0.000	0.000	0.000	0.000
266	A	290	PRO	0	0.010	-0.016	59.618	0.000	0.000	0.000	0.000	0.000	0.000
267	A	291	LYS	1	0.794	0.880	57.741	0.023	0.023	0.000	0.000	0.000	0.000
268	A	292	LEU	0	-0.018	-0.003	56.697	0.000	0.000	0.000	0.000	0.000	0.000
269	A	293	ALA	0	0.042	0.036	61.054	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	294	ASP	-1	-0.797	-0.894	63.302	-0.025	-0.025	0.000	0.000	0.000	0.000
271	A	295	PRO	0	-0.023	-0.021	62.531	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	296	GLN	0	0.017	0.010	62.706	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	297	VAL	0	0.011	0.007	61.248	0.000	0.000	0.000	0.000	0.000	0.000
274	A	298	ARG	1	0.788	0.885	58.311	0.031	0.031	0.000	0.000	0.000	0.000
275	A	299	LYS	1	0.876	0.932	58.622	0.030	0.030	0.000	0.000	0.000	0.000
276	A	300	ALA	0	0.016	0.018	59.719	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	301	ILE	0	-0.012	-0.020	55.679	0.000	0.000	0.000	0.000	0.000	0.000
278	A	302	LEU	0	-0.028	-0.022	53.331	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	303	GLY	0	0.024	0.019	55.687	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	304	LEU	0	-0.091	-0.044	57.682	0.001	0.001	0.000	0.000	0.000	0.000
281	A	305	ILE	0	-0.040	-0.019	51.206	0.000	0.000	0.000	0.000	0.000	0.000
282	A	306	ASP	-1	-0.888	-0.925	51.131	-0.035	-0.035	0.000	0.000	0.000	0.000
283	A	307	VAL	0	0.030	0.003	48.117	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	308	ASP	-1	-0.858	-0.931	47.375	-0.047	-0.047	0.000	0.000	0.000	0.000
285	A	309	LEU	0	-0.029	-0.004	46.383	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	310	LEU	0	-0.018	-0.002	45.647	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	311	ALA	0	0.008	-0.004	43.167	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	312	SER	0	-0.081	-0.056	41.799	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	313	VAL	0	-0.013	-0.009	41.034	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	314	GLY	0	-0.006	-0.012	39.672	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	315	ALA	0	-0.095	-0.038	37.437	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	316	GLY	0	0.032	0.015	36.227	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	317	ASP	-1	-0.934	-0.972	37.849	-0.040	-0.040	0.000	0.000	0.000	0.000
294	A	318	ASP	-1	-1.019	-1.012	32.671	-0.060	-0.060	0.000	0.000	0.000	0.000
295	A	319	ASN	0	0.016	0.001	33.240	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	320	THR	0	-0.059	-0.042	35.199	0.002	0.002	0.000	0.000	0.000	0.000
297	A	321	VAL	0	0.045	0.038	37.748	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	322	THR	0	-0.043	-0.029	39.451	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	323	LEU	0	0.052	0.033	41.293	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	324	ALA	0	-0.020	-0.006	43.597	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	325	GLN	0	0.020	-0.003	45.437	0.002	0.002	0.000	0.000	0.000	0.000
302	A	326	ALA	0	-0.008	0.000	48.318	0.002	0.002	0.000	0.000	0.000	0.000
303	A	327	GLN	0	-0.050	-0.020	48.300	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	328	VAL	0	-0.035	-0.021	48.001	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	329	ARG	1	0.872	0.952	45.867	0.061	0.061	0.000	0.000	0.000	0.000
306	A	330	SER	0	0.000	-0.006	41.408	0.003	0.003	0.000	0.000	0.000	0.000
307	A	331	PRO	0	-0.028	-0.029	41.131	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	332	SER	0	-0.056	-0.032	38.239	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	333	ASP	-1	-0.807	-0.870	40.048	-0.089	-0.089	0.000	0.000	0.000	0.000
310	A	334	PRO	0	0.002	-0.009	41.837	0.004	0.004	0.000	0.000	0.000	0.000
311	A	335	GLY	0	0.011	0.020	44.435	0.002	0.002	0.000	0.000	0.000	0.000
312	A	336	TYR	0	-0.042	-0.014	45.305	0.005	0.005	0.000	0.000	0.000	0.000
313	A	337	VAL	0	-0.005	-0.006	47.296	0.000	0.000	0.000	0.000	0.000	0.000
314	A	338	PRO	0	-0.029	-0.009	49.480	0.000	0.000	0.000	0.000	0.000	0.000
315	A	339	THR	0	-0.019	-0.039	51.364	0.002	0.002	0.000	0.000	0.000	0.000
316	A	340	ALA	0	-0.013	0.001	52.583	0.002	0.002	0.000	0.000	0.000	0.000
317	A	341	PRO	0	-0.031	-0.018	54.568	0.001	0.001	0.000	0.000	0.000	0.000
318	A	342	PRO	0	-0.021	-0.015	57.288	0.000	0.000	0.000	0.000	0.000	0.000
319	A	343	ALA	0	0.006	0.011	56.541	0.000	0.000	0.000	0.000	0.000	0.000
320	A	344	MET	0	-0.014	0.014	58.343	0.001	0.001	0.000	0.000	0.000	0.000
321	A	345	THR	0	-0.007	0.006	59.696	0.000	0.000	0.000	0.000	0.000	0.000
322	A	346	ARG	1	0.910	0.932	59.732	0.021	0.021	0.000	0.000	0.000	0.000
323	A	347	ASP	-1	-0.830	-0.924	61.421	-0.019	-0.019	0.000	0.000	0.000	0.000
324	A	348	ASP	-1	-0.843	-0.917	64.149	-0.024	-0.024	0.000	0.000	0.000	0.000
325	A	349	ALA	0	-0.001	0.003	61.562	0.000	0.000	0.000	0.000	0.000	0.000
326	A	350	LEU	0	-0.042	-0.022	63.367	0.000	0.000	0.000	0.000	0.000	0.000
327	A	351	GLU	-1	-0.855	-0.906	65.730	-0.017	-0.017	0.000	0.000	0.000	0.000
328	A	352	LEU	0	0.022	0.003	64.208	0.000	0.000	0.000	0.000	0.000	0.000
329	A	353	LEU	0	-0.024	-0.011	62.627	0.000	0.000	0.000	0.000	0.000	0.000
330	A	354	ARG	1	0.848	0.914	66.852	0.018	0.018	0.000	0.000	0.000	0.000
331	A	355	ASP	-1	-0.904	-0.939	70.137	-0.019	-0.019	0.000	0.000	0.000	0.000
332	A	356	ALA	0	-0.077	-0.024	67.511	0.000	0.000	0.000	0.000	0.000	0.000
333	A	357	GLY	0	-0.030	-0.015	69.432	0.000	0.000	0.000	0.000	0.000	0.000
334	A	358	TYR	0	-0.069	-0.042	64.797	0.001	0.001	0.000	0.000	0.000	0.000
335	A	359	VAL	0	-0.009	-0.009	69.451	0.000	0.000	0.000	0.000	0.000	0.000
336	A	360	SER	0	-0.063	-0.057	68.025	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	361	GLU	-1	-0.801	-0.875	68.805	-0.011	-0.011	0.000	0.000	0.000	0.000
338	A	362	PRO	0	0.056	0.017	68.610	0.000	0.000	0.000	0.000	0.000	0.000
339	A	363	VAL	0	-0.032	-0.010	64.349	0.000	0.000	0.000	0.000	0.000	0.000
340	A	364	PRO	0	0.002	-0.001	67.449	0.001	0.001	0.000	0.000	0.000	0.000
341	A	365	PRO	0	-0.010	-0.007	67.801	0.000	0.000	0.000	0.000	0.000	0.000
342	A	366	PRO	0	-0.027	0.003	65.214	0.000	0.000	0.000	0.000	0.000	0.000
343	A	379	ARG	1	0.935	0.959	58.890	0.010	0.010	0.000	0.000	0.000	0.000
344	A	380	GLU	-1	-0.854	-0.908	64.523	-0.012	-0.012	0.000	0.000	0.000	0.000
345	A	381	ARG	1	0.766	0.862	64.050	0.012	0.012	0.000	0.000	0.000	0.000
346	A	382	ILE	0	0.043	0.021	63.290	0.000	0.000	0.000	0.000	0.000	0.000
347	A	383	VAL	0	-0.055	-0.022	65.108	0.000	0.000	0.000	0.000	0.000	0.000
348	A	384	LYS	1	0.893	0.928	67.671	0.018	0.018	0.000	0.000	0.000	0.000
349	A	385	ASP	-1	-0.933	-0.965	69.821	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	386	GLY	0	0.012	0.016	71.299	0.000	0.000	0.000	0.000	0.000	0.000
351	A	387	VAL	0	-0.040	-0.019	65.639	0.000	0.000	0.000	0.000	0.000	0.000
352	A	388	PRO	0	-0.014	-0.013	63.287	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	389	LEU	0	0.018	0.020	60.953	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	390	THR	0	-0.036	-0.030	57.514	0.000	0.000	0.000	0.000	0.000	0.000
355	A	391	ILE	0	-0.032	-0.012	54.105	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	392	VAL	0	-0.001	0.001	51.007	0.000	0.000	0.000	0.000	0.000	0.000
357	A	393	LEU	0	0.021	0.009	48.391	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	394	GLY	0	0.023	0.010	47.119	0.001	0.001	0.000	0.000	0.000	0.000
359	A	395	VAL	0	-0.013	-0.001	41.400	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	396	ALA	0	0.040	0.019	38.132	0.002	0.002	0.000	0.000	0.000	0.000
361	A	397	SER	0	-0.025	-0.041	38.354	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	398	ASN	0	-0.065	-0.045	32.299	0.003	0.003	0.000	0.000	0.000	0.000
363	A	399	ASP	-1	-0.779	-0.854	33.888	-0.071	-0.071	0.000	0.000	0.000	0.000
364	A	400	PRO	0	0.034	0.003	33.681	0.003	0.003	0.000	0.000	0.000	0.000
365	A	401	THR	0	0.021	0.033	35.403	0.002	0.002	0.000	0.000	0.000	0.000
366	A	402	SER	0	0.001	-0.039	37.534	0.003	0.003	0.000	0.000	0.000	0.000
367	A	403	VAL	0	-0.013	-0.010	39.622	0.004	0.004	0.000	0.000	0.000	0.000
368	A	404	ALA	0	-0.011	0.012	40.047	0.003	0.003	0.000	0.000	0.000	0.000
369	A	405	VAL	0	0.032	0.019	41.471	0.002	0.002	0.000	0.000	0.000	0.000
370	A	406	ALA	0	0.005	-0.005	43.807	0.002	0.002	0.000	0.000	0.000	0.000
371	A	407	ASN	0	-0.064	-0.047	44.111	0.004	0.004	0.000	0.000	0.000	0.000
372	A	408	THR	0	0.060	0.032	45.954	0.001	0.001	0.000	0.000	0.000	0.000
373	A	409	ALA	0	0.006	0.003	47.829	0.001	0.001	0.000	0.000	0.000	0.000
374	A	410	ALA	0	-0.017	-0.014	49.685	0.001	0.001	0.000	0.000	0.000	0.000
375	A	411	ASP	-1	-0.876	-0.945	48.715	-0.022	-0.022	0.000	0.000	0.000	0.000
376	A	412	GLN	0	0.015	0.007	51.676	0.000	0.000	0.000	0.000	0.000	0.000
377	A	413	LEU	0	0.029	0.017	53.928	0.001	0.001	0.000	0.000	0.000	0.000
378	A	414	ARG	1	0.790	0.876	54.148	0.019	0.019	0.000	0.000	0.000	0.000
379	A	415	ASN	0	-0.117	-0.070	54.607	0.002	0.002	0.000	0.000	0.000	0.000
380	A	416	VAL	0	-0.045	-0.014	57.915	0.001	0.001	0.000	0.000	0.000	0.000
381	A	417	GLY	0	-0.003	0.009	60.322	0.000	0.000	0.000	0.000	0.000	0.000
382	A	418	ILE	0	0.011	0.011	58.094	0.001	0.001	0.000	0.000	0.000	0.000
383	A	419	ASP	-1	-0.800	-0.872	58.142	-0.016	-0.016	0.000	0.000	0.000	0.000
384	A	420	ALA	0	-0.013	-0.002	53.775	0.000	0.000	0.000	0.000	0.000	0.000
385	A	421	SER	0	-0.038	-0.013	51.883	0.001	0.001	0.000	0.000	0.000	0.000
386	A	422	VAL	0	0.037	0.017	45.469	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	423	LEU	0	-0.037	-0.017	47.372	0.002	0.002	0.000	0.000	0.000	0.000
388	A	424	ALA	0	0.012	0.000	41.733	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	425	LEU	0	-0.033	-0.018	42.602	0.003	0.003	0.000	0.000	0.000	0.000
390	A	426	ASP	-1	-0.822	-0.894	38.483	-0.038	-0.038	0.000	0.000	0.000	0.000
391	A	427	PRO	0	0.004	-0.012	36.143	0.001	0.001	0.000	0.000	0.000	0.000
392	A	428	VAL	0	0.046	0.021	38.479	0.001	0.001	0.000	0.000	0.000	0.000
393	A	429	ALA	0	0.018	0.018	41.128	0.001	0.001	0.000	0.000	0.000	0.000
394	A	430	LEU	0	-0.015	0.002	42.077	0.002	0.002	0.000	0.000	0.000	0.000
395	A	431	TYR	0	0.034	-0.004	40.943	0.002	0.002	0.000	0.000	0.000	0.000
396	A	432	GLY	0	0.025	0.009	44.785	0.000	0.000	0.000	0.000	0.000	0.000
397	A	433	ASP	-1	-0.830	-0.871	46.235	-0.026	-0.026	0.000	0.000	0.000	0.000
398	A	434	ALA	0	-0.030	-0.019	47.589	0.002	0.002	0.000	0.000	0.000	0.000
399	A	435	LEU	0	0.014	0.014	47.234	0.001	0.001	0.000	0.000	0.000	0.000
400	A	436	VAL	0	-0.017	0.003	49.466	0.001	0.001	0.000	0.000	0.000	0.000
401	A	437	ASN	0	-0.072	-0.052	51.518	0.002	0.002	0.000	0.000	0.000	0.000
402	A	438	ASN	0	-0.039	-0.016	53.475	0.000	0.000	0.000	0.000	0.000	0.000
403	A	439	ARG	1	0.813	0.879	50.253	0.027	0.027	0.000	0.000	0.000	0.000
404	A	440	VAL	0	-0.010	0.005	48.801	0.001	0.001	0.000	0.000	0.000	0.000
405	A	441	ASP	-1	-0.774	-0.863	52.199	-0.026	-0.026	0.000	0.000	0.000	0.000
406	A	442	ALA	0	-0.014	-0.017	50.885	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	443	VAL	0	-0.001	0.004	45.022	0.001	0.001	0.000	0.000	0.000	0.000
408	A	444	VAL	0	0.020	0.014	42.855	0.000	0.000	0.000	0.000	0.000	0.000
409	A	445	GLY	0	0.016	0.001	40.898	0.000	0.000	0.000	0.000	0.000	0.000
410	A	446	TRP	0	-0.037	-0.030	36.694	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	447	ARG	1	0.915	0.958	39.828	0.060	0.060	0.000	0.000	0.000	0.000
412	A	448	GLN	0	0.012	0.004	35.573	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	449	ALA	0	-0.023	-0.005	37.697	0.006	0.006	0.000	0.000	0.000	0.000
414	A	450	GLY	0	0.034	0.012	37.362	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	451	GLY	0	0.025	0.016	38.217	-0.006	-0.006	0.000	0.000	0.000	0.000
416	A	452	ASP	-1	-0.792	-0.875	40.356	-0.072	-0.072	0.000	0.000	0.000	0.000
417	A	453	LEU	0	-0.002	-0.003	43.897	0.004	0.004	0.000	0.000	0.000	0.000
418	A	454	ALA	0	0.014	0.004	46.578	0.004	0.004	0.000	0.000	0.000	0.000
419	A	455	THR	0	0.005	-0.031	44.273	0.003	0.003	0.000	0.000	0.000	0.000
420	A	456	VAL	0	-0.021	0.019	43.931	0.003	0.003	0.000	0.000	0.000	0.000
421	A	457	LEU	0	-0.023	-0.006	46.557	0.003	0.003	0.000	0.000	0.000	0.000
422	A	458	ALA	0	0.007	-0.014	49.999	0.003	0.003	0.000	0.000	0.000	0.000
423	A	459	SER	0	-0.035	-0.021	46.720	0.002	0.002	0.000	0.000	0.000	0.000
424	A	460	ARG	1	0.786	0.860	42.129	0.074	0.074	0.000	0.000	0.000	0.000
425	A	461	TYR	0	-0.018	-0.034	49.241	0.002	0.002	0.000	0.000	0.000	0.000
426	A	462	GLY	0	0.008	0.021	52.574	0.002	0.002	0.000	0.000	0.000	0.000
427	A	463	CYS	0	-0.039	-0.035	54.470	0.000	0.000	0.000	0.000	0.000	0.000
428	A	464	ARG	1	0.907	0.937	54.156	0.049	0.049	0.000	0.000	0.000	0.000
429	A	465	ALA	0	0.035	0.037	50.729	0.000	0.000	0.000	0.000	0.000	0.000
430	A	466	LEU	0	-0.065	-0.028	51.999	0.000	0.000	0.000	0.000	0.000	0.000
431	A	467	GLU	-1	-1.005	-0.996	54.751	-0.039	-0.039	0.000	0.000	0.000	0.000
432	A	468	ALA	0	-0.025	-0.001	52.870	0.000	0.000	0.000	0.000	0.000	0.000
433	A	516	GLN	0	-0.032	-0.024	48.963	0.001	0.001	0.000	0.000	0.000	0.000
434	A	517	ALA	0	-0.037	-0.024	46.750	0.003	0.003	0.000	0.000	0.000	0.000
435	A	518	PRO	0	-0.030	0.002	48.566	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	519	SER	0	0.022	-0.016	46.597	0.000	0.000	0.000	0.000	0.000	0.000
437	A	520	ASN	0	-0.045	-0.024	47.994	0.000	0.000	0.000	0.000	0.000	0.000
438	A	521	ILE	0	0.008	-0.021	46.728	0.003	0.003	0.000	0.000	0.000	0.000
439	A	522	THR	0	0.026	0.009	50.602	0.003	0.003	0.000	0.000	0.000	0.000
440	A	523	GLY	0	-0.013	-0.005	53.326	0.002	0.002	0.000	0.000	0.000	0.000
441	A	524	ILE	0	-0.051	-0.022	56.022	0.002	0.002	0.000	0.000	0.000	0.000
442	A	526	ASP	-1	-0.717	-0.817	58.488	-0.034	-0.034	0.000	0.000	0.000	0.000
443	A	527	ARG	1	0.962	0.949	60.767	0.036	0.036	0.000	0.000	0.000	0.000
444	A	528	SER	0	-0.109	-0.066	62.684	0.000	0.000	0.000	0.000	0.000	0.000
445	A	529	ILE	0	0.059	0.027	57.484	0.000	0.000	0.000	0.000	0.000	0.000
446	A	530	GLN	0	0.011	0.003	55.812	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	531	PRO	0	-0.005	-0.010	58.797	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	532	ARG	1	0.793	0.876	58.511	0.046	0.046	0.000	0.000	0.000	0.000
449	A	533	ILE	0	-0.013	-0.003	53.677	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	534	ASP	-1	-0.807	-0.891	54.576	-0.049	-0.049	0.000	0.000	0.000	0.000
451	A	535	ALA	0	0.015	0.011	55.570	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	536	ALA	0	-0.004	0.004	52.850	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	537	LEU	0	-0.053	-0.018	49.055	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	538	ASP	-1	-0.864	-0.930	51.267	-0.056	-0.056	0.000	0.000	0.000	0.000
455	A	539	GLY	0	-0.012	-0.006	53.341	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	540	THR	0	-0.115	-0.078	53.891	0.001	0.001	0.000	0.000	0.000	0.000
457	A	541	ASP	-1	-0.848	-0.913	56.510	-0.047	-0.047	0.000	0.000	0.000	0.000
458	A	542	ASP	-1	-0.825	-0.907	53.069	-0.063	-0.063	0.000	0.000	0.000	0.000
459	A	543	ILE	0	0.032	0.018	49.213	0.002	0.002	0.000	0.000	0.000	0.000
460	A	544	ALA	0	-0.054	-0.040	51.416	0.001	0.001	0.000	0.000	0.000	0.000
461	A	545	ASP	-1	-0.849	-0.917	52.864	-0.046	-0.046	0.000	0.000	0.000	0.000
462	A	546	VAL	0	0.001	-0.008	54.837	0.002	0.002	0.000	0.000	0.000	0.000
463	A	547	ILE	0	-0.025	-0.016	49.844	0.002	0.002	0.000	0.000	0.000	0.000
464	A	548	GLN	0	-0.063	-0.029	54.172	0.001	0.001	0.000	0.000	0.000	0.000
465	A	549	ALA	0	-0.033	-0.007	56.769	0.002	0.002	0.000	0.000	0.000	0.000
466	A	550	VAL	0	-0.007	-0.009	54.912	0.002	0.002	0.000	0.000	0.000	0.000
467	A	551	GLU	-1	-0.694	-0.818	51.615	-0.053	-0.053	0.000	0.000	0.000	0.000
468	A	552	PRO	0	0.005	-0.005	55.732	0.001	0.001	0.000	0.000	0.000	0.000
469	A	553	ARG	1	0.809	0.883	59.004	0.037	0.037	0.000	0.000	0.000	0.000
470	A	554	LEU	0	-0.016	0.000	52.666	0.001	0.001	0.000	0.000	0.000	0.000
471	A	555	TRP	0	0.034	0.014	51.103	0.002	0.002	0.000	0.000	0.000	0.000
472	A	556	ASN	0	-0.045	-0.011	56.735	0.002	0.002	0.000	0.000	0.000	0.000
473	A	557	MET	0	-0.036	-0.020	56.266	0.002	0.002	0.000	0.000	0.000	0.000
474	A	558	ALA	0	0.008	0.014	56.980	0.001	0.001	0.000	0.000	0.000	0.000
475	A	559	THR	0	0.024	0.005	54.559	0.001	0.001	0.000	0.000	0.000	0.000
476	A	560	VAL	0	-0.015	0.001	49.139	0.000	0.000	0.000	0.000	0.000	0.000
477	A	561	LEU	0	0.028	0.025	49.620	0.001	0.001	0.000	0.000	0.000	0.000
478	A	562	PRO	0	-0.053	-0.020	46.198	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	563	ILE	0	0.035	0.030	43.945	0.002	0.002	0.000	0.000	0.000	0.000
480	A	564	LEU	0	-0.010	-0.012	38.889	0.000	0.000	0.000	0.000	0.000	0.000
481	A	565	GLN	0	0.013	-0.007	37.363	0.003	0.003	0.000	0.000	0.000	0.000
482	A	566	ASP	-1	-0.763	-0.847	33.357	-0.093	-0.093	0.000	0.000	0.000	0.000
483	A	567	THR	0	-0.019	-0.009	33.762	-0.006	-0.006	0.000	0.000	0.000	0.000
484	A	568	THR	0	0.011	0.030	28.530	0.001	0.001	0.000	0.000	0.000	0.000
485	A	569	ILE	0	-0.028	0.000	27.078	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	570	VAL	0	-0.011	-0.008	25.474	-0.008	-0.008	0.000	0.000	0.000	0.000
487	A	571	ALA	0	0.000	-0.012	23.031	0.012	0.012	0.000	0.000	0.000	0.000
488	A	572	ALA	0	0.025	0.005	20.085	-0.024	-0.024	0.000	0.000	0.000	0.000
489	A	573	GLY	0	0.032	0.028	18.904	0.024	0.024	0.000	0.000	0.000	0.000
490	A	574	PRO	0	0.035	0.010	18.961	-0.031	-0.031	0.000	0.000	0.000	0.000
491	A	575	SER	0	-0.044	-0.011	13.672	-0.023	-0.023	0.000	0.000	0.000	0.000
492	A	576	VAL	0	-0.021	-0.021	13.797	-0.104	-0.104	0.000	0.000	0.000	0.000
493	A	577	GLN	0	0.030	0.036	15.613	0.069	0.069	0.000	0.000	0.000	0.000
494	A	578	ASN	0	-0.043	-0.052	17.697	0.000	0.000	0.000	0.000	0.000	0.000
495	A	579	VAL	0	0.002	0.024	18.065	0.023	0.023	0.000	0.000	0.000	0.000
496	A	580	SER	0	-0.026	-0.026	20.724	0.037	0.037	0.000	0.000	0.000	0.000
497	A	581	LEU	0	-0.032	-0.015	23.169	0.000	0.000	0.000	0.000	0.000	0.000
498	A	582	THR	0	-0.039	-0.040	26.180	0.021	0.021	0.000	0.000	0.000	0.000
499	A	583	GLY	0	0.052	0.032	27.688	-0.017	-0.017	0.000	0.000	0.000	0.000
500	A	584	ALA	0	-0.004	0.013	29.902	0.012	0.012	0.000	0.000	0.000	0.000
501	A	585	VAL	0	0.056	0.021	31.584	-0.007	-0.007	0.000	0.000	0.000	0.000
502	A	586	PRO	0	-0.016	-0.021	32.640	-0.003	-0.003	0.000	0.000	0.000	0.000
503	A	587	VAL	0	-0.031	-0.007	26.990	-0.004	-0.004	0.000	0.000	0.000	0.000
504	A	588	GLY	0	0.013	0.012	27.299	-0.009	-0.009	0.000	0.000	0.000	0.000
505	A	589	ILE	0	-0.035	-0.020	22.505	-0.006	-0.006	0.000	0.000	0.000	0.000
506	A	590	VAL	0	0.030	0.010	21.406	-0.024	-0.024	0.000	0.000	0.000	0.000
507	A	591	GLY	0	0.011	0.010	22.678	-0.017	-0.017	0.000	0.000	0.000	0.000
508	A	592	ASP	-1	-0.745	-0.838	22.061	-0.326	-0.326	0.000	0.000	0.000	0.000
509	A	593	ALA	0	0.029	0.005	17.949	-0.037	-0.037	0.000	0.000	0.000	0.000
510	A	594	GLY	0	0.019	0.019	17.002	-0.075	-0.075	0.000	0.000	0.000	0.000
511	A	595	ASP	-1	-0.879	-0.959	17.457	-0.525	-0.525	0.000	0.000	0.000	0.000
512	A	596	TRP	0	-0.049	-0.001	15.474	-0.012	-0.012	0.000	0.000	0.000	0.000
513	A	597	THR	0	0.013	0.000	12.921	-0.085	-0.085	0.000	0.000	0.000	0.000
514	A	598	LYS	1	0.850	0.920	7.838	1.025	1.025	0.000	0.000	0.000	0.000
515	A	599	THR	0	-0.060	-0.033	10.108	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ALA)