FMO DATABASE

FMODB ID: VQM61

Calculation Name: 2WMF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WMF

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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	555
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12932754.53908
FMO2-HF: Nuclear repulsion	12707782.778374
FMO2-HF: Total energy	-224971.760705
FMO2-MP2: Total energy	-225627.777379

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:35:VAL)

Summations of interaction energy for fragment #1(A:35:VAL)

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.
-10.71	-4.47	2.725	-3.079	-5.885	-0.029

Interaction energy analysis for fragmet #1(A:35:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.019

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	37	MET	0	-0.019	-0.008	2.610	-3.963	-1.304	0.822	-1.479	-2.002	-0.008
4	A	38	ARG	1	0.783	0.863	4.791	1.684	1.828	-0.001	-0.006	-0.136	0.000
5	A	39	THR	0	0.017	0.005	6.540	0.235	0.235	0.000	0.000	0.000	0.000
6	A	40	THR	0	-0.005	0.006	9.217	-0.162	-0.162	0.000	0.000	0.000	0.000
7	A	41	ILE	0	0.005	0.008	11.303	0.065	0.065	0.000	0.000	0.000	0.000
8	A	42	ASN	0	0.004	-0.003	13.813	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	43	ASN	0	0.027	0.005	16.511	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	44	GLU	-1	-0.958	-0.973	18.896	-0.044	-0.044	0.000	0.000	0.000	0.000
11	A	45	SER	0	-0.059	-0.025	15.260	0.034	0.034	0.000	0.000	0.000	0.000
12	A	46	PRO	0	0.007	0.018	16.486	-0.057	-0.057	0.000	0.000	0.000	0.000
13	A	47	LEU	0	-0.013	-0.018	14.424	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	48	LEU	0	-0.045	-0.018	18.057	0.007	0.007	0.000	0.000	0.000	0.000
15	A	49	LEU	0	-0.008	-0.009	16.869	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	50	SER	0	-0.001	-0.015	20.754	0.027	0.027	0.000	0.000	0.000	0.000
17	A	51	PRO	0	0.013	0.024	22.696	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	52	LEU	0	-0.027	-0.009	24.008	0.022	0.022	0.000	0.000	0.000	0.000
19	A	53	TYR	0	0.041	0.001	25.138	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	54	GLY	0	0.050	0.030	27.164	0.012	0.012	0.000	0.000	0.000	0.000
21	A	55	ASN	0	-0.037	-0.024	28.356	0.006	0.006	0.000	0.000	0.000	0.000
22	A	56	ASP	-1	-0.805	-0.876	31.339	-0.119	-0.119	0.000	0.000	0.000	0.000
23	A	57	ASN	0	0.014	-0.012	33.197	0.009	0.009	0.000	0.000	0.000	0.000
24	A	58	GLY	0	0.004	0.011	33.795	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	59	ASN	0	0.003	-0.005	31.471	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	60	GLY	0	0.021	0.016	29.606	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	61	LEU	0	-0.011	-0.003	26.154	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	62	TRP	0	-0.034	-0.030	30.241	0.013	0.013	0.000	0.000	0.000	0.000
29	A	63	TRP	0	-0.019	-0.035	30.515	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	64	GLY	0	0.027	0.018	34.316	0.003	0.003	0.000	0.000	0.000	0.000
31	A	65	ASN	0	-0.015	0.000	29.682	0.011	0.011	0.000	0.000	0.000	0.000
32	A	66	THR	0	-0.054	-0.073	29.021	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	67	LEU	0	0.063	0.033	21.174	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	68	LYS	1	0.816	0.884	24.935	0.068	0.068	0.000	0.000	0.000	0.000
35	A	69	GLY	0	0.036	0.028	26.536	0.003	0.003	0.000	0.000	0.000	0.000
36	A	70	ALA	0	0.005	-0.007	24.900	0.002	0.002	0.000	0.000	0.000	0.000
37	A	71	TRP	0	0.062	0.009	18.551	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	72	GLU	-1	-0.846	-0.918	24.203	-0.066	-0.066	0.000	0.000	0.000	0.000
39	A	73	ALA	0	-0.009	0.010	27.541	0.007	0.007	0.000	0.000	0.000	0.000
40	A	74	ILE	0	-0.035	-0.004	22.331	0.001	0.001	0.000	0.000	0.000	0.000
41	A	75	PRO	0	-0.012	-0.001	25.656	0.009	0.009	0.000	0.000	0.000	0.000
42	A	76	GLU	-1	-0.785	-0.896	24.850	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	77	ASP	-1	-0.810	-0.872	23.763	-0.076	-0.076	0.000	0.000	0.000	0.000
44	A	78	VAL	0	0.000	-0.011	22.937	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	79	LYS	1	0.801	0.886	20.559	0.075	0.075	0.000	0.000	0.000	0.000
46	A	80	PRO	0	-0.053	-0.021	17.628	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	81	TYR	0	-0.026	0.004	16.513	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	82	ALA	0	0.031	0.022	17.978	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	83	ALA	0	-0.036	-0.023	15.661	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	84	ILE	0	-0.003	0.005	17.757	0.019	0.019	0.000	0.000	0.000	0.000
51	A	85	GLU	-1	-0.845	-0.919	18.497	-0.312	-0.312	0.000	0.000	0.000	0.000
52	A	86	LEU	0	-0.031	-0.019	18.804	0.033	0.033	0.000	0.000	0.000	0.000
53	A	87	HIS	0	0.089	0.036	21.150	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	88	PRO	0	0.051	0.027	22.704	0.022	0.022	0.000	0.000	0.000	0.000
55	A	89	ALA	0	0.019	-0.012	25.474	0.018	0.018	0.000	0.000	0.000	0.000
56	A	90	LYS	1	0.836	0.928	28.669	0.116	0.116	0.000	0.000	0.000	0.000
57	A	91	VAL	0	-0.029	-0.014	27.276	0.010	0.010	0.000	0.000	0.000	0.000
58	A	92	CYS	0	-0.097	-0.008	27.506	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	93	LYS	1	0.865	0.925	29.548	0.141	0.141	0.000	0.000	0.000	0.000
60	A	94	PRO	0	0.011	0.003	31.471	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	95	THR	0	0.016	0.001	32.743	0.010	0.010	0.000	0.000	0.000	0.000
62	A	96	SER	0	0.027	0.017	31.507	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	97	CYS	0	-0.058	-0.028	28.242	0.001	0.001	0.000	0.000	0.000	0.000
64	A	98	ILE	0	0.053	0.031	27.487	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	99	PRO	0	-0.007	0.007	23.478	0.012	0.012	0.000	0.000	0.000	0.000
66	A	100	ARG	1	0.864	0.922	24.596	0.147	0.147	0.000	0.000	0.000	0.000
67	A	101	ASP	-1	-0.769	-0.866	23.518	-0.236	-0.236	0.000	0.000	0.000	0.000
68	A	102	THR	0	-0.049	-0.028	25.318	0.020	0.020	0.000	0.000	0.000	0.000
69	A	103	LYS	1	0.847	0.909	25.898	0.113	0.113	0.000	0.000	0.000	0.000
70	A	104	GLU	-1	-0.866	-0.950	26.651	-0.142	-0.142	0.000	0.000	0.000	0.000
71	A	105	LEU	0	-0.024	0.004	23.221	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	106	ARG	1	0.832	0.874	21.268	0.230	0.230	0.000	0.000	0.000	0.000
73	A	107	GLU	-1	-0.822	-0.893	22.268	-0.142	-0.142	0.000	0.000	0.000	0.000
74	A	108	TRP	0	-0.025	0.000	22.375	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	109	TYR	0	0.013	-0.038	19.116	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	110	VAL	0	0.016	0.017	19.268	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	111	LYS	1	0.875	0.943	20.696	0.142	0.142	0.000	0.000	0.000	0.000
78	A	112	MET	0	-0.001	-0.003	21.410	0.014	0.014	0.000	0.000	0.000	0.000
79	A	113	LEU	0	-0.021	-0.004	15.044	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	114	GLU	-1	-0.816	-0.882	18.501	-0.147	-0.147	0.000	0.000	0.000	0.000
81	A	115	GLU	-1	-0.889	-0.938	20.575	-0.120	-0.120	0.000	0.000	0.000	0.000
82	A	116	ALA	0	0.046	0.014	18.091	0.014	0.014	0.000	0.000	0.000	0.000
83	A	117	GLN	0	0.001	-0.013	14.151	-0.032	-0.032	0.000	0.000	0.000	0.000
84	A	118	SER	0	-0.091	-0.053	17.790	0.026	0.026	0.000	0.000	0.000	0.000
85	A	119	LEU	0	-0.025	-0.015	20.955	0.020	0.020	0.000	0.000	0.000	0.000
86	A	120	ASN	0	-0.076	-0.036	16.112	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	121	ILE	0	0.001	0.018	17.584	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	122	PRO	0	-0.029	-0.009	13.958	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	123	VAL	0	0.035	0.007	14.529	0.022	0.022	0.000	0.000	0.000	0.000
90	A	124	PHE	0	-0.004	0.004	12.248	-0.078	-0.078	0.000	0.000	0.000	0.000
91	A	125	LEU	0	0.014	0.015	15.619	0.055	0.055	0.000	0.000	0.000	0.000
92	A	126	VAL	0	0.022	0.020	17.344	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	127	ILE	0	-0.025	-0.001	15.821	0.024	0.024	0.000	0.000	0.000	0.000
94	A	128	MET	0	-0.058	-0.014	19.741	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	129	SER	0	-0.005	-0.018	21.904	0.004	0.004	0.000	0.000	0.000	0.000
96	A	130	ALA	0	0.036	0.023	25.308	0.008	0.008	0.000	0.000	0.000	0.000
97	A	131	GLY	0	0.025	0.003	27.583	0.012	0.012	0.000	0.000	0.000	0.000
98	A	132	GLU	-1	-0.891	-0.945	25.868	-0.189	-0.189	0.000	0.000	0.000	0.000
99	A	133	ARG	1	0.924	0.969	25.377	0.166	0.166	0.000	0.000	0.000	0.000
100	A	134	ASN	0	-0.095	-0.049	25.068	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	135	THR	0	0.042	0.023	20.899	0.019	0.019	0.000	0.000	0.000	0.000
102	A	136	VAL	0	-0.009	0.002	17.820	0.004	0.004	0.000	0.000	0.000	0.000
103	A	137	PRO	0	0.018	0.022	18.742	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	138	PRO	0	0.031	0.011	14.631	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	139	GLU	-1	-0.861	-0.940	13.782	-0.476	-0.476	0.000	0.000	0.000	0.000
106	A	140	TRP	0	0.027	0.019	14.632	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	141	LEU	0	0.030	0.015	11.599	0.004	0.004	0.000	0.000	0.000	0.000
108	A	142	ASP	-1	-0.754	-0.837	9.842	-0.962	-0.962	0.000	0.000	0.000	0.000
109	A	143	GLU	-1	-0.909	-0.960	10.341	-0.345	-0.345	0.000	0.000	0.000	0.000
110	A	144	GLN	0	-0.046	-0.029	12.720	0.064	0.064	0.000	0.000	0.000	0.000
111	A	145	PHE	0	-0.022	-0.024	7.277	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	146	GLN	0	-0.072	-0.023	8.696	0.100	0.100	0.000	0.000	0.000	0.000
113	A	147	LYS	1	0.830	0.929	9.715	0.284	0.284	0.000	0.000	0.000	0.000
114	A	148	TYR	0	-0.026	-0.033	11.773	0.066	0.066	0.000	0.000	0.000	0.000
115	A	149	SER	0	0.034	0.016	9.480	-0.111	-0.111	0.000	0.000	0.000	0.000
116	A	150	VAL	0	-0.015	-0.013	10.297	-0.077	-0.077	0.000	0.000	0.000	0.000
117	A	151	LEU	0	-0.017	0.010	11.054	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	152	LYS	1	0.865	0.946	9.435	0.342	0.342	0.000	0.000	0.000	0.000
119	A	153	GLY	0	0.048	0.007	9.735	-0.176	-0.176	0.000	0.000	0.000	0.000
120	A	154	VAL	0	-0.061	-0.024	11.537	0.094	0.094	0.000	0.000	0.000	0.000
121	A	155	LEU	0	0.017	0.008	14.700	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	156	ASN	0	-0.020	-0.007	17.974	0.042	0.042	0.000	0.000	0.000	0.000
123	A	157	ILE	0	0.032	0.002	20.537	0.000	0.000	0.000	0.000	0.000	0.000
124	A	158	GLU	-1	-0.794	-0.849	23.855	-0.164	-0.164	0.000	0.000	0.000	0.000
125	A	159	ASN	0	-0.041	-0.064	24.547	0.011	0.011	0.000	0.000	0.000	0.000
126	A	160	TYR	0	-0.020	-0.018	28.648	0.010	0.010	0.000	0.000	0.000	0.000
127	A	161	TRP	0	-0.040	-0.034	31.301	0.011	0.011	0.000	0.000	0.000	0.000
128	A	162	ILE	0	-0.072	-0.026	30.508	0.010	0.010	0.000	0.000	0.000	0.000
129	A	163	TYR	0	0.063	0.033	27.436	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	164	ASN	0	-0.058	-0.040	28.374	0.006	0.006	0.000	0.000	0.000	0.000
131	A	165	ASN	0	0.024	-0.003	28.227	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	166	GLN	0	0.044	0.021	25.460	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	167	LEU	0	-0.002	0.027	23.635	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	168	ALA	0	0.047	0.030	21.910	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	169	PRO	0	0.041	0.010	20.501	-0.042	-0.042	0.000	0.000	0.000	0.000
136	A	170	HIS	0	-0.014	-0.004	19.341	-0.052	-0.052	0.000	0.000	0.000	0.000
137	A	171	SER	0	0.010	-0.009	17.783	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	172	ALA	0	-0.022	0.002	15.924	-0.077	-0.077	0.000	0.000	0.000	0.000
139	A	173	LYS	1	0.835	0.915	12.514	0.596	0.596	0.000	0.000	0.000	0.000
140	A	174	TYR	0	0.039	-0.018	13.379	-0.094	-0.094	0.000	0.000	0.000	0.000
141	A	175	LEU	0	-0.001	0.014	11.237	-0.143	-0.143	0.000	0.000	0.000	0.000
142	A	176	GLU	-1	-0.811	-0.863	10.100	-0.917	-0.917	0.000	0.000	0.000	0.000
143	A	177	VAL	0	-0.041	-0.017	8.464	-0.281	-0.281	0.000	0.000	0.000	0.000
144	A	178	CYS	0	-0.057	-0.034	7.205	-0.252	-0.252	0.000	0.000	0.000	0.000
145	A	179	ALA	0	0.013	0.008	5.829	-0.485	-0.485	0.000	0.000	0.000	0.000
146	A	180	LYS	1	0.786	0.893	4.084	-0.386	-0.065	0.000	-0.065	-0.257	0.000
147	A	181	TYR	0	-0.089	-0.078	2.624	-5.608	-2.886	1.179	-1.571	-2.330	-0.020
148	A	182	GLY	0	0.024	0.027	2.692	0.096	0.586	0.693	-0.161	-1.022	-0.001
149	A	183	ALA	0	-0.008	0.006	3.433	0.898	0.802	0.032	0.203	-0.138	0.000
150	A	184	HIS	0	0.003	-0.015	7.010	-0.121	-0.121	0.000	0.000	0.000	0.000
151	A	185	PHE	0	0.026	0.006	10.415	0.092	0.092	0.000	0.000	0.000	0.000
152	A	186	ILE	0	-0.004	-0.003	13.392	0.018	0.018	0.000	0.000	0.000	0.000
153	A	187	TRP	0	-0.033	-0.036	16.570	0.016	0.016	0.000	0.000	0.000	0.000
154	A	188	HIS	0	-0.019	0.005	19.902	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	189	ASP	-1	-0.712	-0.870	23.150	-0.236	-0.236	0.000	0.000	0.000	0.000
156	A	190	HIS	0	0.010	0.006	26.290	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	191	GLU	-1	-0.784	-0.862	29.442	-0.137	-0.137	0.000	0.000	0.000	0.000
158	A	192	LYS	1	0.769	0.865	30.771	0.107	0.107	0.000	0.000	0.000	0.000
159	A	193	TRP	0	0.003	-0.017	31.396	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	194	PHE	0	0.017	0.042	25.877	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	195	TRP	0	0.038	0.002	22.316	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	196	GLU	-1	-0.785	-0.880	26.812	-0.153	-0.153	0.000	0.000	0.000	0.000
163	A	197	THR	0	-0.043	-0.030	28.513	0.000	0.000	0.000	0.000	0.000	0.000
164	A	198	ILE	0	-0.054	-0.014	22.830	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	199	MET	0	0.001	0.017	20.178	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	200	ASN	0	-0.032	-0.034	24.441	0.006	0.006	0.000	0.000	0.000	0.000
167	A	201	ASP	-1	-0.817	-0.897	23.312	-0.269	-0.269	0.000	0.000	0.000	0.000
168	A	202	PRO	0	-0.014	-0.005	23.507	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	203	THR	0	0.010	0.000	19.396	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	204	PHE	0	0.004	-0.015	17.689	-0.046	-0.046	0.000	0.000	0.000	0.000
171	A	205	PHE	0	0.011	0.016	18.714	-0.040	-0.040	0.000	0.000	0.000	0.000
172	A	206	GLU	-1	-0.816	-0.897	17.491	-0.376	-0.376	0.000	0.000	0.000	0.000
173	A	207	ALA	0	-0.024	-0.022	14.953	-0.041	-0.041	0.000	0.000	0.000	0.000
174	A	208	SER	0	0.008	-0.008	14.083	-0.095	-0.095	0.000	0.000	0.000	0.000
175	A	209	GLN	0	-0.033	-0.019	15.084	-0.033	-0.033	0.000	0.000	0.000	0.000
176	A	210	LYS	1	0.782	0.898	12.124	0.469	0.469	0.000	0.000	0.000	0.000
177	A	211	TYR	0	-0.052	-0.067	9.122	-0.108	-0.108	0.000	0.000	0.000	0.000
178	A	212	HIS	1	0.893	0.956	10.980	0.460	0.460	0.000	0.000	0.000	0.000
179	A	213	LYS	1	0.851	0.923	6.958	0.909	0.909	0.000	0.000	0.000	0.000
180	A	214	ASN	0	-0.059	-0.033	5.694	0.051	0.051	0.000	0.000	0.000	0.000
181	A	215	LEU	0	-0.004	0.014	9.781	0.057	0.057	0.000	0.000	0.000	0.000
182	A	216	VAL	0	0.005	0.006	13.544	0.044	0.044	0.000	0.000	0.000	0.000
183	A	217	LEU	0	-0.016	-0.002	16.329	0.009	0.009	0.000	0.000	0.000	0.000
184	A	218	ALA	0	0.007	-0.015	19.937	0.017	0.017	0.000	0.000	0.000	0.000
185	A	219	THR	0	0.029	0.010	22.512	0.000	0.000	0.000	0.000	0.000	0.000
186	A	220	LYS	1	0.787	0.878	25.697	0.177	0.177	0.000	0.000	0.000	0.000
187	A	221	ASN	0	-0.014	-0.019	28.188	0.000	0.000	0.000	0.000	0.000	0.000
188	A	222	THR	0	-0.020	-0.042	31.562	0.007	0.007	0.000	0.000	0.000	0.000
189	A	223	PRO	0	-0.021	-0.002	32.600	0.009	0.009	0.000	0.000	0.000	0.000
190	A	224	ILE	0	-0.028	0.002	35.663	0.007	0.007	0.000	0.000	0.000	0.000
191	A	225	ARG	1	0.845	0.896	36.180	0.130	0.130	0.000	0.000	0.000	0.000
192	A	226	ASP	-1	-0.821	-0.899	34.306	-0.136	-0.136	0.000	0.000	0.000	0.000
193	A	227	ASP	-1	-0.732	-0.864	33.394	-0.146	-0.146	0.000	0.000	0.000	0.000
194	A	228	ALA	0	0.009	0.015	32.799	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	229	GLY	0	-0.010	-0.017	33.005	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	230	THR	0	-0.041	-0.038	28.426	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	231	ASP	-1	-0.756	-0.848	28.545	-0.175	-0.175	0.000	0.000	0.000	0.000
198	A	232	SER	0	-0.048	-0.012	28.316	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	233	ILE	0	-0.029	-0.008	26.833	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	234	VAL	0	0.017	0.017	23.113	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	235	SER	0	-0.025	-0.014	23.462	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	236	GLY	0	0.044	0.015	24.247	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	237	PHE	0	-0.017	-0.008	21.216	0.000	0.000	0.000	0.000	0.000	0.000
204	A	238	TRP	0	0.005	0.021	18.414	0.003	0.003	0.000	0.000	0.000	0.000
205	A	239	LEU	0	0.019	0.000	20.428	0.000	0.000	0.000	0.000	0.000	0.000
206	A	240	SER	0	-0.044	-0.049	22.609	0.023	0.023	0.000	0.000	0.000	0.000
207	A	241	GLY	0	-0.112	-0.050	18.239	0.006	0.006	0.000	0.000	0.000	0.000
208	A	242	LEU	0	-0.015	-0.010	17.127	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	243	CYS	0	0.002	0.003	15.382	-0.036	-0.036	0.000	0.000	0.000	0.000
210	A	244	ASP	-1	-0.767	-0.871	12.227	-0.564	-0.564	0.000	0.000	0.000	0.000
211	A	245	ASN	0	-0.034	0.001	13.839	0.112	0.112	0.000	0.000	0.000	0.000
212	A	246	TRP	0	0.039	0.017	17.212	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	247	GLY	0	0.017	0.000	20.220	0.010	0.010	0.000	0.000	0.000	0.000
214	A	248	SER	0	0.005	0.009	22.247	0.004	0.004	0.000	0.000	0.000	0.000
215	A	249	SER	0	-0.024	-0.002	23.962	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	250	THR	0	-0.030	-0.014	25.834	0.012	0.012	0.000	0.000	0.000	0.000
217	A	251	ASP	-1	-0.684	-0.832	29.163	-0.150	-0.150	0.000	0.000	0.000	0.000
218	A	252	THR	0	-0.021	-0.041	31.480	0.005	0.005	0.000	0.000	0.000	0.000
219	A	253	TRP	0	0.011	-0.008	32.999	0.016	0.016	0.000	0.000	0.000	0.000
220	A	254	LYS	1	0.809	0.893	32.814	0.139	0.139	0.000	0.000	0.000	0.000
221	A	255	TRP	0	-0.056	-0.037	37.034	0.004	0.004	0.000	0.000	0.000	0.000
222	A	256	TRP	0	-0.001	-0.018	39.321	0.006	0.006	0.000	0.000	0.000	0.000
223	A	257	GLU	-1	-0.845	-0.913	37.591	-0.105	-0.105	0.000	0.000	0.000	0.000
224	A	258	LYS	1	0.832	0.916	40.622	0.092	0.092	0.000	0.000	0.000	0.000
225	A	259	HIS	0	-0.090	-0.044	43.005	0.008	0.008	0.000	0.000	0.000	0.000
226	A	260	TYR	0	-0.023	0.003	42.899	0.004	0.004	0.000	0.000	0.000	0.000
227	A	261	THR	0	0.014	-0.022	44.661	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	262	ASN	0	0.013	0.021	45.313	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	263	THR	0	0.016	-0.007	44.793	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	264	PHE	0	-0.094	-0.059	46.756	0.003	0.003	0.000	0.000	0.000	0.000
231	A	265	GLU	-1	-0.807	-0.825	49.148	-0.057	-0.057	0.000	0.000	0.000	0.000
232	A	266	THR	0	-0.020	-0.022	49.935	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	267	GLY	0	0.009	-0.001	52.405	0.002	0.002	0.000	0.000	0.000	0.000
234	A	268	ARG	1	0.828	0.908	49.668	0.059	0.059	0.000	0.000	0.000	0.000
235	A	269	ALA	0	-0.017	-0.005	50.257	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	270	ARG	1	0.872	0.928	42.008	0.092	0.092	0.000	0.000	0.000	0.000
237	A	271	ASP	-1	-0.810	-0.889	44.748	-0.072	-0.072	0.000	0.000	0.000	0.000
238	A	272	MET	0	-0.011	0.000	40.142	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	273	ARG	1	0.845	0.907	40.589	0.063	0.063	0.000	0.000	0.000	0.000
240	A	274	SER	0	-0.037	-0.030	41.906	0.001	0.001	0.000	0.000	0.000	0.000
241	A	275	TYR	0	-0.047	-0.039	36.352	0.000	0.000	0.000	0.000	0.000	0.000
242	A	276	ALA	0	-0.005	-0.009	36.986	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	277	SER	0	-0.029	-0.023	39.178	0.006	0.006	0.000	0.000	0.000	0.000
244	A	278	GLH	0	-0.011	-0.024	35.047	0.002	0.002	0.000	0.000	0.000	0.000
245	A	279	PRO	0	-0.025	-0.006	38.429	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	280	GLU	-1	-0.669	-0.788	36.471	-0.082	-0.082	0.000	0.000	0.000	0.000
247	A	281	SER	0	-0.023	-0.026	35.525	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	282	MET	0	-0.009	-0.021	36.168	0.000	0.000	0.000	0.000	0.000	0.000
249	A	283	ILE	0	0.016	0.022	31.112	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	284	ALA	0	0.031	0.010	31.595	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	285	MET	0	-0.062	-0.006	32.078	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	286	GLU	-1	-0.746	-0.832	31.307	-0.133	-0.133	0.000	0.000	0.000	0.000
253	A	287	MET	0	-0.041	0.007	26.471	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	288	MET	0	-0.013	0.006	28.416	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	289	ASN	0	0.021	0.036	30.443	0.007	0.007	0.000	0.000	0.000	0.000
256	A	290	VAL	0	0.016	0.029	24.520	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	291	TYR	0	-0.027	-0.021	25.639	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	292	THR	0	-0.049	-0.032	26.709	0.002	0.002	0.000	0.000	0.000	0.000
259	A	293	GLY	0	0.008	0.004	27.948	0.011	0.011	0.000	0.000	0.000	0.000
260	A	294	GLY	0	-0.001	-0.005	24.476	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	295	GLY	0	-0.028	0.006	22.179	-0.021	-0.021	0.000	0.000	0.000	0.000
262	A	296	THR	0	-0.054	-0.065	17.739	0.017	0.017	0.000	0.000	0.000	0.000
263	A	297	VAL	0	-0.001	0.001	16.691	-0.015	-0.015	0.000	0.000	0.000	0.000
264	A	298	TYR	0	-0.043	-0.020	19.790	0.022	0.022	0.000	0.000	0.000	0.000
265	A	299	ASN	0	0.000	-0.004	21.845	0.009	0.009	0.000	0.000	0.000	0.000
266	A	300	PHE	0	0.018	-0.009	23.694	0.016	0.016	0.000	0.000	0.000	0.000
267	A	301	GLU	-1	-0.832	-0.879	27.170	-0.199	-0.199	0.000	0.000	0.000	0.000
268	A	302	CYS	0	0.018	0.028	29.872	0.003	0.003	0.000	0.000	0.000	0.000
269	A	303	ALA	0	0.067	0.027	28.912	0.008	0.008	0.000	0.000	0.000	0.000
270	A	304	ALA	0	0.027	0.012	30.798	0.005	0.005	0.000	0.000	0.000	0.000
271	A	305	TYR	0	-0.042	-0.029	34.185	0.009	0.009	0.000	0.000	0.000	0.000
272	A	306	THR	0	0.011	0.007	29.958	0.005	0.005	0.000	0.000	0.000	0.000
273	A	307	PHE	0	-0.024	-0.005	26.067	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	308	MET	0	-0.019	0.024	28.766	0.009	0.009	0.000	0.000	0.000	0.000
275	A	309	THR	0	-0.026	0.000	32.170	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	310	ASN	0	-0.093	-0.059	34.757	0.004	0.004	0.000	0.000	0.000	0.000
277	A	311	ASP	-1	-0.735	-0.869	30.797	-0.098	-0.098	0.000	0.000	0.000	0.000
278	A	312	VAL	0	-0.056	-0.015	33.021	0.004	0.004	0.000	0.000	0.000	0.000
279	A	313	PRO	0	-0.001	-0.010	31.176	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	314	THR	0	-0.009	-0.019	33.165	0.007	0.007	0.000	0.000	0.000	0.000
281	A	315	PRO	0	0.001	0.002	34.380	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	316	ALA	0	0.018	0.014	34.368	0.000	0.000	0.000	0.000	0.000	0.000
283	A	317	PHE	0	0.023	0.028	26.149	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	318	THR	0	-0.015	-0.033	31.250	0.001	0.001	0.000	0.000	0.000	0.000
285	A	319	LYS	1	0.881	0.947	33.053	0.060	0.060	0.000	0.000	0.000	0.000
286	A	320	GLY	0	-0.012	0.003	33.755	0.004	0.004	0.000	0.000	0.000	0.000
287	A	321	ILE	0	-0.020	-0.015	27.418	0.000	0.000	0.000	0.000	0.000	0.000
288	A	322	ILE	0	-0.014	0.000	26.803	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	323	PRO	0	-0.030	-0.011	29.050	0.001	0.001	0.000	0.000	0.000	0.000
290	A	324	PHE	0	0.022	0.009	28.337	0.004	0.004	0.000	0.000	0.000	0.000
291	A	325	PHE	0	0.031	0.008	20.448	0.002	0.002	0.000	0.000	0.000	0.000
292	A	326	ARG	1	0.829	0.874	25.577	0.072	0.072	0.000	0.000	0.000	0.000
293	A	327	HIS	0	0.021	0.025	27.504	0.005	0.005	0.000	0.000	0.000	0.000
294	A	328	ALA	0	0.004	-0.015	24.492	0.006	0.006	0.000	0.000	0.000	0.000
295	A	329	ILE	0	-0.046	-0.005	22.040	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	330	GLN	0	-0.042	-0.021	24.002	0.010	0.010	0.000	0.000	0.000	0.000
297	A	331	ASN	0	-0.057	-0.010	26.914	0.021	0.021	0.000	0.000	0.000	0.000
298	A	332	PRO	0	0.081	0.058	22.888	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	333	ALA	0	0.002	0.012	23.275	0.007	0.007	0.000	0.000	0.000	0.000
300	A	334	PRO	0	-0.033	-0.020	24.560	0.003	0.003	0.000	0.000	0.000	0.000
301	A	335	SER	0	0.023	-0.013	21.570	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	336	LYS	1	0.864	0.933	19.185	0.235	0.235	0.000	0.000	0.000	0.000
303	A	337	GLU	-1	-0.844	-0.905	21.308	-0.094	-0.094	0.000	0.000	0.000	0.000
304	A	338	GLU	-1	-0.853	-0.907	24.208	-0.069	-0.069	0.000	0.000	0.000	0.000
305	A	339	VAL	0	-0.041	-0.024	25.681	0.008	0.008	0.000	0.000	0.000	0.000
306	A	340	VAL	0	0.006	0.006	24.636	0.006	0.006	0.000	0.000	0.000	0.000
307	A	341	ASN	0	-0.040	-0.030	27.228	0.012	0.012	0.000	0.000	0.000	0.000
308	A	342	ARG	1	0.793	0.898	29.759	0.117	0.117	0.000	0.000	0.000	0.000
309	A	343	THR	0	-0.061	-0.033	30.011	0.000	0.000	0.000	0.000	0.000	0.000
310	A	344	LYS	1	0.901	0.951	32.563	0.061	0.061	0.000	0.000	0.000	0.000
311	A	345	ALA	0	-0.013	-0.005	35.172	0.004	0.004	0.000	0.000	0.000	0.000
312	A	346	VAL	0	0.022	0.019	30.428	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	347	PHE	0	-0.032	-0.006	33.429	0.009	0.009	0.000	0.000	0.000	0.000
314	A	348	TRP	0	0.015	0.015	30.427	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	349	ASN	0	-0.018	-0.029	31.661	0.014	0.014	0.000	0.000	0.000	0.000
316	A	350	GLY	0	0.006	0.000	33.734	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	351	GLU	-1	-0.830	-0.887	34.555	-0.076	-0.076	0.000	0.000	0.000	0.000
318	A	352	GLY	0	-0.015	-0.006	37.176	0.006	0.006	0.000	0.000	0.000	0.000
319	A	353	ARG	1	0.827	0.894	33.293	0.130	0.130	0.000	0.000	0.000	0.000
320	A	354	ILE	0	0.087	0.043	33.365	0.007	0.007	0.000	0.000	0.000	0.000
321	A	355	SER	0	-0.067	-0.053	35.007	0.008	0.008	0.000	0.000	0.000	0.000
322	A	356	SER	0	-0.084	-0.046	36.788	0.007	0.007	0.000	0.000	0.000	0.000
323	A	357	LEU	0	-0.049	-0.034	39.303	0.008	0.008	0.000	0.000	0.000	0.000
324	A	358	ASN	0	0.057	0.008	39.929	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	359	GLY	0	0.013	0.018	41.885	0.000	0.000	0.000	0.000	0.000	0.000
326	A	360	PHE	0	-0.003	0.007	37.764	0.004	0.004	0.000	0.000	0.000	0.000
327	A	361	TYR	0	0.073	0.025	34.195	0.005	0.005	0.000	0.000	0.000	0.000
328	A	362	GLN	0	0.060	0.029	40.746	0.005	0.005	0.000	0.000	0.000	0.000
329	A	363	GLY	0	-0.030	-0.016	44.457	0.001	0.001	0.000	0.000	0.000	0.000
330	A	364	LEU	0	-0.062	-0.016	40.400	0.003	0.003	0.000	0.000	0.000	0.000
331	A	365	TYR	0	0.024	-0.016	34.388	0.004	0.004	0.000	0.000	0.000	0.000
332	A	366	SER	0	0.053	0.040	38.800	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	367	ASN	0	0.009	0.005	40.932	0.000	0.000	0.000	0.000	0.000	0.000
334	A	368	ASP	-1	-0.811	-0.869	41.989	-0.086	-0.086	0.000	0.000	0.000	0.000
335	A	369	GLU	-1	-0.791	-0.881	36.759	-0.118	-0.118	0.000	0.000	0.000	0.000
336	A	370	THR	0	-0.060	-0.050	37.686	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	371	MET	0	-0.040	-0.015	37.975	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	372	PRO	0	0.072	0.040	34.116	0.001	0.001	0.000	0.000	0.000	0.000
339	A	373	LEU	0	-0.114	-0.039	35.616	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	374	TYR	0	-0.014	-0.052	32.373	0.004	0.004	0.000	0.000	0.000	0.000
341	A	375	ASN	0	-0.020	-0.038	38.551	0.002	0.002	0.000	0.000	0.000	0.000
342	A	376	ASN	0	0.024	0.014	40.698	0.005	0.005	0.000	0.000	0.000	0.000
343	A	377	GLY	0	0.075	0.025	37.834	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	378	ARG	1	0.775	0.894	37.904	0.052	0.052	0.000	0.000	0.000	0.000
345	A	379	TYR	0	-0.069	-0.063	37.808	0.002	0.002	0.000	0.000	0.000	0.000
346	A	380	HIS	1	0.800	0.897	32.801	0.079	0.079	0.000	0.000	0.000	0.000
347	A	381	ILE	0	0.047	0.045	29.712	0.003	0.003	0.000	0.000	0.000	0.000
348	A	382	LEU	0	-0.031	-0.020	31.968	0.001	0.001	0.000	0.000	0.000	0.000
349	A	383	PRO	0	0.025	0.017	28.648	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	384	VAL	0	-0.031	-0.014	29.862	0.011	0.011	0.000	0.000	0.000	0.000
351	A	385	ILE	0	-0.029	-0.013	27.015	-0.014	-0.014	0.000	0.000	0.000	0.000
352	A	386	HIS	0	0.031	-0.004	26.316	0.011	0.011	0.000	0.000	0.000	0.000
353	A	387	GLU	-1	-0.809	-0.888	28.371	-0.143	-0.143	0.000	0.000	0.000	0.000
354	A	388	LYS	1	0.882	0.952	25.747	0.178	0.178	0.000	0.000	0.000	0.000
355	A	389	ILE	0	-0.050	-0.005	23.259	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	390	ASP	-1	-0.862	-0.928	26.914	-0.120	-0.120	0.000	0.000	0.000	0.000
357	A	391	LYS	1	0.916	0.940	29.178	0.079	0.079	0.000	0.000	0.000	0.000
358	A	392	GLU	-1	-0.853	-0.930	30.070	-0.076	-0.076	0.000	0.000	0.000	0.000
359	A	393	LYS	1	0.914	0.965	22.179	0.134	0.134	0.000	0.000	0.000	0.000
360	A	394	ILE	0	0.022	0.005	26.938	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	395	SER	0	-0.009	-0.006	28.935	0.005	0.005	0.000	0.000	0.000	0.000
362	A	396	SER	0	-0.053	-0.021	25.665	0.002	0.002	0.000	0.000	0.000	0.000
363	A	397	ILE	0	-0.066	-0.027	23.471	0.004	0.004	0.000	0.000	0.000	0.000
364	A	398	PHE	0	0.013	-0.011	26.197	0.002	0.002	0.000	0.000	0.000	0.000
365	A	399	PRO	0	0.015	0.022	28.912	0.004	0.004	0.000	0.000	0.000	0.000
366	A	400	ASN	0	-0.047	-0.029	31.880	0.008	0.008	0.000	0.000	0.000	0.000
367	A	401	ALA	0	-0.037	-0.002	32.861	0.002	0.002	0.000	0.000	0.000	0.000
368	A	402	LYS	1	0.826	0.908	34.645	0.062	0.062	0.000	0.000	0.000	0.000
369	A	403	ILE	0	0.023	-0.001	33.096	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	404	LEU	0	-0.058	-0.028	36.105	0.005	0.005	0.000	0.000	0.000	0.000
371	A	405	THR	0	-0.017	-0.031	36.716	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	406	LYS	1	0.900	0.933	38.681	0.091	0.091	0.000	0.000	0.000	0.000
373	A	407	ASN	0	0.002	0.000	40.921	0.003	0.003	0.000	0.000	0.000	0.000
374	A	408	SER	0	-0.029	0.000	41.347	0.003	0.003	0.000	0.000	0.000	0.000
375	A	409	GLU	-1	-0.811	-0.906	43.602	-0.050	-0.050	0.000	0.000	0.000	0.000
376	A	410	GLU	-1	-0.792	-0.872	43.967	-0.056	-0.056	0.000	0.000	0.000	0.000
377	A	411	LEU	0	-0.058	-0.028	41.369	0.000	0.000	0.000	0.000	0.000	0.000
378	A	412	SER	0	-0.032	-0.012	45.591	0.000	0.000	0.000	0.000	0.000	0.000
379	A	413	SER	0	-0.061	-0.032	48.585	0.002	0.002	0.000	0.000	0.000	0.000
380	A	414	LYS	1	0.878	0.936	42.584	0.074	0.074	0.000	0.000	0.000	0.000
381	A	415	VAL	0	0.012	0.002	44.865	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	416	ASN	0	0.003	-0.006	46.253	0.000	0.000	0.000	0.000	0.000	0.000
383	A	417	TYR	0	0.025	0.005	41.677	0.000	0.000	0.000	0.000	0.000	0.000
384	A	418	LEU	0	0.069	0.041	39.459	0.001	0.001	0.000	0.000	0.000	0.000
385	A	419	ASN	0	-0.009	-0.005	42.641	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	420	SER	0	-0.088	-0.049	45.046	0.003	0.003	0.000	0.000	0.000	0.000
387	A	421	LEU	0	-0.011	0.004	39.644	0.002	0.002	0.000	0.000	0.000	0.000
388	A	422	TYR	0	0.013	0.020	35.394	0.000	0.000	0.000	0.000	0.000	0.000
389	A	423	PRO	0	0.047	0.033	40.940	0.000	0.000	0.000	0.000	0.000	0.000
390	A	424	LYS	1	0.800	0.874	43.002	0.039	0.039	0.000	0.000	0.000	0.000
391	A	425	LEU	0	-0.023	-0.010	39.941	0.003	0.003	0.000	0.000	0.000	0.000
392	A	426	TYR	0	-0.040	-0.029	42.390	0.001	0.001	0.000	0.000	0.000	0.000
393	A	427	GLU	-1	-0.815	-0.888	46.391	-0.040	-0.040	0.000	0.000	0.000	0.000
394	A	428	GLY	0	0.013	0.002	48.538	0.000	0.000	0.000	0.000	0.000	0.000
395	A	429	ASP	-1	-0.837	-0.919	48.277	-0.051	-0.051	0.000	0.000	0.000	0.000
396	A	430	GLY	0	0.011	0.020	45.158	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	431	TYR	0	0.006	0.031	35.105	0.001	0.001	0.000	0.000	0.000	0.000
398	A	432	ALA	0	0.012	-0.014	39.903	0.001	0.001	0.000	0.000	0.000	0.000
399	A	433	GLN	0	0.012	0.015	32.855	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	434	ARG	1	0.804	0.912	37.072	0.042	0.042	0.000	0.000	0.000	0.000
401	A	435	VAL	0	-0.009	-0.019	30.825	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	436	GLY	0	0.081	0.049	32.734	0.003	0.003	0.000	0.000	0.000	0.000
403	A	437	ASN	0	-0.057	-0.044	33.579	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	438	SER	0	0.044	0.014	34.427	0.004	0.004	0.000	0.000	0.000	0.000
405	A	439	TRP	0	-0.057	-0.022	36.411	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	440	TYR	0	0.012	-0.012	31.342	0.001	0.001	0.000	0.000	0.000	0.000
407	A	441	ILE	0	0.002	-0.013	36.496	0.000	0.000	0.000	0.000	0.000	0.000
408	A	442	TYR	0	0.021	-0.021	35.300	0.000	0.000	0.000	0.000	0.000	0.000
409	A	443	ASN	0	-0.032	0.001	40.367	0.000	0.000	0.000	0.000	0.000	0.000
410	A	444	SER	0	-0.025	-0.027	41.375	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	445	ASN	0	-0.050	-0.019	42.431	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	446	ALA	0	0.043	0.021	41.404	0.000	0.000	0.000	0.000	0.000	0.000
413	A	447	ASN	0	0.054	0.027	42.771	0.001	0.001	0.000	0.000	0.000	0.000
414	A	448	ILE	0	0.038	0.022	45.781	0.003	0.003	0.000	0.000	0.000	0.000
415	A	449	ASN	0	-0.001	-0.002	48.266	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	450	LYS	1	0.923	0.952	49.449	0.048	0.048	0.000	0.000	0.000	0.000
417	A	451	ASN	0	0.038	0.002	48.995	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	452	GLN	0	-0.015	0.014	45.432	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	453	GLN	0	-0.023	-0.026	48.404	0.001	0.001	0.000	0.000	0.000	0.000
420	A	454	VAL	0	-0.041	-0.004	44.307	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	455	MET	0	-0.025	-0.001	47.577	0.003	0.003	0.000	0.000	0.000	0.000
422	A	456	LEU	0	0.050	0.003	42.507	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	457	PRO	0	0.010	-0.002	46.008	0.003	0.003	0.000	0.000	0.000	0.000
424	A	458	MET	0	-0.055	-0.012	42.820	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	459	TYR	0	-0.034	-0.030	41.196	0.000	0.000	0.000	0.000	0.000	0.000
426	A	460	THR	0	-0.032	-0.014	41.654	0.003	0.003	0.000	0.000	0.000	0.000
427	A	461	ASN	0	0.012	-0.002	44.475	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	462	ASN	0	-0.013	-0.018	43.422	0.003	0.003	0.000	0.000	0.000	0.000
429	A	463	THR	0	0.020	0.001	46.950	0.001	0.001	0.000	0.000	0.000	0.000
430	A	464	LYS	1	0.936	0.994	48.275	0.020	0.020	0.000	0.000	0.000	0.000
431	A	465	SER	0	-0.061	-0.044	48.456	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	466	LEU	0	0.033	0.029	44.189	0.002	0.002	0.000	0.000	0.000	0.000
433	A	467	SER	0	-0.017	-0.020	47.449	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	468	LEU	0	0.004	-0.003	43.515	0.001	0.001	0.000	0.000	0.000	0.000
435	A	469	ASP	-1	-0.848	-0.903	47.803	-0.042	-0.042	0.000	0.000	0.000	0.000
436	A	470	LEU	0	0.037	0.014	43.464	0.000	0.000	0.000	0.000	0.000	0.000
437	A	471	THR	0	0.059	0.041	46.566	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	472	PRO	0	0.005	0.004	45.058	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	473	HIS	0	-0.011	0.007	41.073	0.003	0.003	0.000	0.000	0.000	0.000
440	A	474	THR	0	0.001	0.008	41.450	0.001	0.001	0.000	0.000	0.000	0.000
441	A	475	TYR	0	0.015	0.002	34.268	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	476	ALA	0	-0.003	-0.009	38.777	0.004	0.004	0.000	0.000	0.000	0.000
443	A	477	VAL	0	-0.025	-0.003	33.882	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	478	VAL	0	-0.004	0.005	37.137	0.004	0.004	0.000	0.000	0.000	0.000
445	A	479	LYS	1	0.920	0.962	31.203	0.046	0.046	0.000	0.000	0.000	0.000
446	A	480	GLU	-1	-0.718	-0.831	37.447	-0.025	-0.025	0.000	0.000	0.000	0.000
447	A	481	ASN	0	-0.041	-0.023	36.555	0.000	0.000	0.000	0.000	0.000	0.000
448	A	482	PRO	0	0.032	-0.006	37.871	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	483	ASN	0	-0.051	-0.027	41.052	0.001	0.001	0.000	0.000	0.000	0.000
450	A	484	ASN	0	0.014	0.032	39.972	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	485	LEU	0	0.041	0.023	41.345	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	486	HIS	0	-0.023	-0.015	36.576	0.006	0.006	0.000	0.000	0.000	0.000
453	A	487	ILE	0	-0.015	-0.017	39.014	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	488	LEU	0	0.016	0.023	34.365	0.001	0.001	0.000	0.000	0.000	0.000
455	A	489	LEU	0	0.011	-0.003	38.465	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	490	ASN	0	0.015	-0.001	35.996	0.002	0.002	0.000	0.000	0.000	0.000
457	A	491	ASN	0	0.013	0.001	39.470	-0.004	-0.004	0.000	0.000	0.000	0.000
458	A	492	TYR	0	-0.009	-0.026	38.237	0.000	0.000	0.000	0.000	0.000	0.000
459	A	493	ARG	1	0.884	0.927	40.041	0.056	0.056	0.000	0.000	0.000	0.000
460	A	494	THR	0	-0.035	-0.021	41.130	0.004	0.004	0.000	0.000	0.000	0.000
461	A	495	ASP	-1	-0.788	-0.880	43.697	-0.056	-0.056	0.000	0.000	0.000	0.000
462	A	496	LYS	1	0.797	0.904	40.944	0.075	0.075	0.000	0.000	0.000	0.000
463	A	497	THR	0	0.000	-0.039	46.087	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	498	ALA	0	-0.015	-0.009	48.392	0.000	0.000	0.000	0.000	0.000	0.000
465	A	499	MET	0	0.006	0.014	42.407	0.000	0.000	0.000	0.000	0.000	0.000
466	A	500	TRP	0	-0.015	-0.031	44.694	0.000	0.000	0.000	0.000	0.000	0.000
467	A	501	ALA	0	-0.048	-0.010	49.042	0.001	0.001	0.000	0.000	0.000	0.000
468	A	502	LEU	0	-0.051	0.001	47.171	0.002	0.002	0.000	0.000	0.000	0.000
469	A	503	SER	0	0.004	-0.006	51.229	0.000	0.000	0.000	0.000	0.000	0.000
470	A	504	GLY	0	0.033	0.011	50.217	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	505	ASN	0	-0.105	-0.056	47.689	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	506	PHE	0	0.088	0.031	44.450	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	507	ASP	-1	-0.796	-0.880	44.144	-0.075	-0.075	0.000	0.000	0.000	0.000
474	A	508	ALA	0	0.067	0.034	40.457	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	509	SER	0	0.013	0.027	40.770	-0.005	-0.005	0.000	0.000	0.000	0.000
476	A	510	LYS	1	0.802	0.886	42.418	0.072	0.072	0.000	0.000	0.000	0.000
477	A	511	SER	0	0.087	0.018	36.872	0.000	0.000	0.000	0.000	0.000	0.000
478	A	512	TRP	0	-0.063	-0.041	30.600	0.002	0.002	0.000	0.000	0.000	0.000
479	A	513	LYS	1	0.842	0.913	36.954	0.100	0.100	0.000	0.000	0.000	0.000
480	A	514	LYS	1	0.990	0.984	40.479	0.065	0.065	0.000	0.000	0.000	0.000
481	A	515	GLU	-1	-0.770	-0.885	42.665	-0.075	-0.075	0.000	0.000	0.000	0.000
482	A	516	GLU	-1	-0.739	-0.837	36.626	-0.113	-0.113	0.000	0.000	0.000	0.000
483	A	517	LEU	0	-0.035	-0.019	36.841	0.000	0.000	0.000	0.000	0.000	0.000
484	A	518	GLU	-1	-0.959	-0.968	40.105	-0.062	-0.062	0.000	0.000	0.000	0.000
485	A	519	LEU	0	0.017	0.009	40.591	0.003	0.003	0.000	0.000	0.000	0.000
486	A	520	ALA	0	0.047	0.021	37.300	0.001	0.001	0.000	0.000	0.000	0.000
487	A	521	ASN	0	0.019	0.013	39.192	0.000	0.000	0.000	0.000	0.000	0.000
488	A	522	TRP	0	0.042	0.032	41.488	0.002	0.002	0.000	0.000	0.000	0.000
489	A	523	ILE	0	0.036	0.010	37.798	0.003	0.003	0.000	0.000	0.000	0.000
490	A	524	SER	0	-0.043	-0.016	38.626	0.003	0.003	0.000	0.000	0.000	0.000
491	A	525	LYS	1	0.888	0.934	39.975	0.066	0.066	0.000	0.000	0.000	0.000
492	A	526	ASN	0	-0.049	-0.018	43.349	0.006	0.006	0.000	0.000	0.000	0.000
493	A	527	TYR	0	-0.001	-0.035	37.686	0.000	0.000	0.000	0.000	0.000	0.000
494	A	528	SER	0	0.034	-0.011	37.440	0.000	0.000	0.000	0.000	0.000	0.000
495	A	529	ILE	0	-0.061	-0.011	39.944	0.001	0.001	0.000	0.000	0.000	0.000
496	A	530	ASN	0	-0.076	-0.033	42.453	0.005	0.005	0.000	0.000	0.000	0.000
497	A	531	PRO	0	0.021	0.032	41.607	0.000	0.000	0.000	0.000	0.000	0.000
498	A	532	VAL	0	0.018	0.013	44.137	0.003	0.003	0.000	0.000	0.000	0.000
499	A	533	ASP	-1	-0.781	-0.871	43.180	-0.054	-0.054	0.000	0.000	0.000	0.000
500	A	534	ASN	0	-0.027	-0.029	46.002	0.001	0.001	0.000	0.000	0.000	0.000
501	A	535	ASP	-1	-0.899	-0.920	49.075	-0.042	-0.042	0.000	0.000	0.000	0.000
502	A	536	PHE	0	-0.058	-0.034	48.294	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	537	ARG	1	0.807	0.889	43.430	0.058	0.058	0.000	0.000	0.000	0.000
504	A	538	THR	0	0.006	-0.013	48.656	0.000	0.000	0.000	0.000	0.000	0.000
505	A	539	THR	0	-0.042	-0.021	45.010	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	540	THR	0	-0.011	-0.002	48.216	0.002	0.002	0.000	0.000	0.000	0.000
507	A	541	LEU	0	0.009	0.004	45.412	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	542	THR	0	-0.010	-0.014	48.979	0.002	0.002	0.000	0.000	0.000	0.000
509	A	543	LEU	0	-0.015	-0.002	47.044	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	544	SER	0	0.002	0.003	50.771	0.002	0.002	0.000	0.000	0.000	0.000
511	A	545	GLY	0	0.055	0.019	52.295	0.000	0.000	0.000	0.000	0.000	0.000
512	A	546	HIS	0	0.023	0.000	48.293	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	547	THR	0	-0.018	-0.034	50.569	0.002	0.002	0.000	0.000	0.000	0.000
514	A	548	GLY	0	-0.029	0.009	52.978	0.001	0.001	0.000	0.000	0.000	0.000
515	A	549	HIS	0	0.039	0.006	54.750	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	550	LYS	1	0.839	0.923	53.700	0.013	0.013	0.000	0.000	0.000	0.000
517	A	551	PRO	0	-0.003	0.004	50.261	0.001	0.001	0.000	0.000	0.000	0.000
518	A	552	GLN	0	-0.016	-0.015	50.942	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	553	ILE	0	-0.008	0.006	46.602	0.001	0.001	0.000	0.000	0.000	0.000
520	A	554	ASN	0	-0.043	-0.012	43.586	0.002	0.002	0.000	0.000	0.000	0.000
521	A	555	ILE	0	0.004	-0.004	44.062	-0.002	-0.002	0.000	0.000	0.000	0.000
522	A	556	SER	0	-0.039	-0.007	40.774	0.001	0.001	0.000	0.000	0.000	0.000
523	A	557	GLY	0	0.096	0.030	40.957	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	558	ASP	-1	-0.834	-0.900	39.242	-0.054	-0.054	0.000	0.000	0.000	0.000
525	A	559	LYS	1	0.959	0.960	41.418	0.030	0.030	0.000	0.000	0.000	0.000
526	A	560	ASN	0	-0.040	-0.023	43.964	0.000	0.000	0.000	0.000	0.000	0.000
527	A	561	HIS	1	0.831	0.898	43.928	0.045	0.045	0.000	0.000	0.000	0.000
528	A	562	TYR	0	0.021	0.021	44.723	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	563	THR	0	-0.011	0.005	47.605	0.002	0.002	0.000	0.000	0.000	0.000
530	A	564	TYR	0	0.016	0.000	49.660	-0.002	-0.002	0.000	0.000	0.000	0.000
531	A	565	THR	0	-0.007	0.006	51.768	0.001	0.001	0.000	0.000	0.000	0.000
532	A	566	GLU	-1	-0.761	-0.851	52.487	-0.018	-0.018	0.000	0.000	0.000	0.000
533	A	567	ASN	0	-0.029	-0.021	54.826	0.002	0.002	0.000	0.000	0.000	0.000
534	A	568	TRP	0	-0.032	-0.025	54.701	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	569	ASP	-1	-0.786	-0.859	58.026	-0.014	-0.014	0.000	0.000	0.000	0.000
536	A	570	GLU	-1	-0.835	-0.917	59.812	-0.009	-0.009	0.000	0.000	0.000	0.000
537	A	571	ASN	0	-0.062	-0.042	61.481	0.001	0.001	0.000	0.000	0.000	0.000
538	A	572	THR	0	-0.056	-0.056	60.055	0.000	0.000	0.000	0.000	0.000	0.000
539	A	573	HIS	1	0.798	0.925	56.359	0.010	0.010	0.000	0.000	0.000	0.000
540	A	574	VAL	0	-0.012	0.004	55.194	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	575	TYR	0	-0.007	-0.030	49.703	0.000	0.000	0.000	0.000	0.000	0.000
542	A	576	THR	0	-0.046	-0.023	52.695	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	577	ILE	0	-0.004	0.001	48.243	0.001	0.001	0.000	0.000	0.000	0.000
544	A	578	THR	0	-0.012	-0.002	50.608	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	579	VAL	0	0.032	0.011	45.982	0.001	0.001	0.000	0.000	0.000	0.000
546	A	580	ASN	0	-0.011	0.002	49.179	-0.003	-0.003	0.000	0.000	0.000	0.000
547	A	581	HIS	0	0.017	0.007	42.903	0.002	0.002	0.000	0.000	0.000	0.000
548	A	582	ASN	0	-0.011	0.006	43.814	-0.004	-0.004	0.000	0.000	0.000	0.000
549	A	583	GLY	0	0.028	0.005	40.554	0.000	0.000	0.000	0.000	0.000	0.000
550	A	584	MET	0	-0.026	-0.001	34.287	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	585	VAL	0	-0.021	-0.017	39.681	0.004	0.004	0.000	0.000	0.000	0.000
552	A	586	GLU	-1	-0.869	-0.925	36.156	-0.049	-0.049	0.000	0.000	0.000	0.000
553	A	587	MET	0	-0.028	-0.022	40.414	0.004	0.004	0.000	0.000	0.000	0.000
554	A	588	SER	0	0.018	0.028	41.039	0.000	0.000	0.000	0.000	0.000	0.000
555	A	589	ILE	0	0.026	0.006	42.653	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:35:VAL)