FMO DATABASE

FMODB ID: 16NNZ

Calculation Name: 1W26-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W26

Chain ID: A

ChEMBL ID:

UniProt ID: P0A850

Base Structure: X-ray

Registration Date: 2023-09-27

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	432
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6074510.401729
FMO2-HF: Nuclear repulsion	5905761.554075
FMO2-HF: Total energy	-168748.847653
FMO2-MP2: Total energy	-169242.434239

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:1:MET)

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

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.
-27.994	-27.336	33.481	-14.989	-19.149	-0.022

Interaction energy analysis for fragmet #1(A:1:MET)

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 : 0.061

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	3	VAL	0	0.010	-0.008	2.239	-2.229	-0.083	2.123	-1.508	-2.761	0.000
4	A	4	SER	0	0.016	0.008	5.385	0.575	0.655	-0.001	-0.007	-0.071	0.000
5	A	5	VAL	0	-0.005	-0.003	8.541	-0.063	-0.063	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.830	-0.889	10.720	-1.016	-1.016	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.001	-0.010	14.416	0.032	0.032	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.038	-0.013	17.278	0.022	0.022	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.040	0.004	19.792	0.035	0.035	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.058	0.043	21.972	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.077	0.047	20.417	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.004	0.013	18.517	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.819	0.886	13.670	0.526	0.526	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.784	0.872	12.293	0.837	0.837	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.022	-0.002	6.705	-0.095	-0.095	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.003	-0.007	8.616	0.281	0.281	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.007	0.000	2.912	-1.628	-0.773	0.134	-0.202	-0.787	-0.002
18	A	18	THR	0	-0.013	0.000	4.329	1.201	1.401	-0.001	-0.030	-0.169	0.000
19	A	19	ILE	0	-0.030	-0.010	2.556	-3.654	-1.730	1.142	-1.501	-1.565	-0.017
20	A	20	ALA	0	0.054	0.028	4.170	-0.817	-0.740	-0.001	-0.013	-0.063	0.000
21	A	21	ALA	0	0.061	0.016	5.929	0.443	0.443	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.894	-0.950	7.463	1.767	1.767	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.003	0.000	6.243	0.550	0.550	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.007	0.013	8.378	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.830	-0.912	10.401	0.508	0.508	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.068	-0.050	11.115	-0.221	-0.221	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.051	0.042	10.335	-0.112	-0.112	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.001	0.009	12.405	-0.181	-0.181	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.750	0.857	15.464	-0.891	-0.891	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.033	-0.015	14.544	-0.060	-0.060	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.755	-0.873	16.322	0.525	0.525	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.029	-0.005	18.086	-0.087	-0.087	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.049	-0.029	19.725	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.006	0.000	17.681	-0.057	-0.057	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.020	-0.021	21.791	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.006	0.002	23.984	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.956	0.986	23.197	-0.537	-0.537	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.865	0.939	22.031	-0.469	-0.469	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.002	-0.004	27.044	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.879	0.951	29.536	-0.307	-0.307	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.032	0.006	29.758	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.887	-0.956	26.911	0.355	0.355	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.002	0.002	28.630	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.021	-0.004	31.748	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.839	0.918	26.104	-0.372	-0.372	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.987	0.982	30.574	-0.192	-0.192	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.007	0.013	28.876	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.929	0.950	28.877	-0.164	-0.164	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.032	0.031	26.140	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.056	0.045	23.122	0.020	0.020	0.000	0.000	0.000	0.000
51	A	51	MET	0	0.056	0.010	20.647	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.099	0.029	18.472	0.020	0.020	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.041	-0.013	19.818	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.021	-0.017	22.897	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.042	0.026	18.418	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.040	0.014	20.023	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.858	0.939	20.901	-0.252	-0.252	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.006	-0.015	23.389	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.045	0.026	19.611	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.015	0.010	19.605	0.018	0.018	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.011	-0.005	21.165	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.028	-0.016	17.208	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.919	0.963	13.884	-0.428	-0.428	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.006	0.003	15.299	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.827	-0.907	15.707	0.316	0.316	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.021	-0.019	12.215	0.050	0.050	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.006	0.000	10.789	0.198	0.198	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.029	0.028	11.135	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.820	-0.893	11.576	1.287	1.287	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.037	-0.019	6.714	0.153	0.153	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.004	0.011	6.982	0.081	0.081	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.008	0.017	7.354	-0.365	-0.365	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.848	0.881	7.186	-2.465	-2.465	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.001	-0.032	2.527	-4.472	-5.757	7.020	-2.434	-3.300	-0.002
75	A	75	PHE	0	0.042	0.028	2.506	-5.484	-4.799	1.754	-0.996	-1.444	-0.015
76	A	76	ILE	0	0.018	0.006	5.140	-0.339	-0.304	-0.001	-0.003	-0.031	0.000
77	A	77	ASP	-1	-0.803	-0.909	2.808	7.474	10.257	1.350	-1.665	-2.468	-0.023
78	A	78	ALA	0	-0.010	-0.008	2.465	-1.935	-0.634	1.772	-1.013	-2.060	-0.013
79	A	79	ILE	0	-0.006	0.003	3.131	1.355	0.905	0.143	0.557	-0.250	0.000
80	A	80	ILE	0	0.019	0.029	6.230	0.274	0.274	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.703	0.821	2.204	-14.500	-22.193	18.047	-6.174	-4.180	0.050
82	A	82	GLU	-1	-0.893	-0.958	5.533	-1.488	-1.488	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.772	0.878	8.162	0.073	0.073	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.003	0.019	8.404	0.038	0.038	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.042	0.008	11.132	0.063	0.063	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.025	-0.009	11.745	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.027	0.005	14.552	0.062	0.062	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.034	0.003	17.089	0.019	0.019	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.038	-0.015	16.160	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.017	0.001	11.990	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.007	0.003	14.481	0.084	0.084	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.028	-0.021	8.989	-0.056	-0.056	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.011	0.003	12.597	0.096	0.096	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.009	-0.004	12.789	-0.117	-0.117	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.049	0.039	12.813	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.870	-0.933	14.350	-0.181	-0.181	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.035	-0.038	11.676	0.024	0.024	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.872	0.943	14.574	0.284	0.284	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.026	-0.026	15.126	0.041	0.041	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.048	-0.025	15.173	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.916	-0.951	12.917	-0.158	-0.158	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.841	-0.933	7.571	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.047	-0.038	7.623	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.002	-0.001	7.171	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.081	-0.055	5.417	0.126	0.126	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.047	0.008	9.059	-0.361	-0.361	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.043	-0.017	8.574	0.196	0.196	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.825	-0.888	11.200	-0.725	-0.725	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.002	-0.014	10.857	0.070	0.070	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.779	-0.878	15.714	-0.313	-0.313	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.054	-0.020	14.593	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.034	0.006	17.194	0.037	0.037	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.039	-0.004	19.844	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.904	-0.953	21.311	-0.210	-0.210	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.049	-0.039	23.560	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.911	-0.948	26.992	-0.140	-0.140	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.034	-0.026	29.686	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.035	-0.014	32.327	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.016	-0.017	35.544	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.053	0.024	35.010	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.818	-0.907	39.261	-0.054	-0.054	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.084	-0.049	42.047	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.012	0.032	38.992	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.891	-0.926	43.610	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.011	-0.013	44.482	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.801	-0.882	47.673	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.828	0.902	49.844	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.024	-0.003	51.172	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.029	-0.017	54.141	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.010	-0.018	56.411	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.945	-0.967	58.130	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.017	-0.006	59.385	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.007	-0.025	61.916	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.801	-0.917	65.619	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.021	0.020	68.301	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.815	-0.880	63.802	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.010	0.002	64.753	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.864	-0.921	66.599	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.021	0.014	68.047	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	MET	0	0.014	0.016	63.002	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.000	-0.006	66.061	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.833	-0.902	68.942	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.016	-0.021	64.679	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.011	-0.005	63.817	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.805	0.890	67.552	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.830	0.889	70.097	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.057	-0.017	62.861	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.066	-0.032	67.368	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.036	0.028	70.354	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.080	-0.055	73.695	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	TRP	0	-0.055	-0.017	73.644	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.811	0.910	78.640	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.811	-0.898	82.121	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.707	0.834	81.976	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.804	-0.903	87.126	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.085	-0.045	89.454	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.006	-0.020	86.375	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.004	0.032	81.428	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.888	-0.949	80.906	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.054	-0.044	76.455	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.898	-0.951	74.255	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.721	-0.839	75.864	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.739	0.830	75.336	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.034	0.008	78.033	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.016	-0.009	79.313	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.013	-0.013	79.811	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.807	-0.874	81.384	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.024	-0.025	76.647	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.037	-0.022	81.893	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.026	-0.002	81.158	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.014	-0.008	82.226	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.032	-0.016	80.117	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.893	-0.967	82.656	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.035	-0.020	86.163	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.991	-0.973	81.736	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.880	-0.917	82.988	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.027	0.015	77.958	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.878	-0.947	72.206	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.023	0.025	75.772	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.009	-0.009	76.364	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.839	0.905	78.138	0.018	0.018	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.011	0.016	78.540	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.006	-0.012	79.865	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.872	-0.935	80.378	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.025	0.001	73.100	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.028	0.010	74.725	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.004	0.010	73.803	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.028	-0.030	72.398	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.013	0.013	72.831	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.034	0.017	72.685	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.053	-0.039	67.944	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.011	0.027	68.115	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.845	0.925	68.649	0.011	0.011	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.055	-0.009	70.068	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.010	0.012	71.432	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.031	0.012	70.776	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.035	0.012	73.291	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.027	-0.017	76.168	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.794	-0.929	73.376	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.882	-0.951	75.839	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.018	-0.011	78.803	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.016	0.009	80.021	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.844	0.942	77.032	0.014	0.014	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.012	-0.016	82.781	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	HIS	0	-0.089	-0.031	85.391	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.812	0.892	87.544	0.009	0.009	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.025	-0.007	87.515	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.016	-0.005	88.516	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.877	-0.906	90.349	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.897	-0.939	89.691	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.041	-0.025	88.510	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.053	-0.034	87.077	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.006	0.017	82.438	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.809	-0.884	83.517	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.035	-0.017	77.159	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	THR	0	0.025	0.002	75.455	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.021	0.004	72.787	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.049	0.011	69.022	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.858	-0.947	68.778	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.961	-0.977	63.265	-0.036	-0.036	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.049	-0.020	65.839	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.007	-0.012	65.539	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.033	0.033	66.728	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.827	-0.915	68.169	-0.034	-0.034	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.087	-0.054	70.484	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.050	-0.038	72.984	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.836	0.932	66.661	0.033	0.033	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.052	0.031	72.048	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.799	0.918	74.026	0.025	0.025	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.001	0.001	77.366	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.012	-0.011	79.751	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.803	0.882	81.517	0.017	0.017	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.014	-0.004	77.572	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.022	0.029	83.509	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.029	-0.028	82.096	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ASN	0	0.013	-0.005	85.432	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.016	0.003	83.598	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.754	0.854	85.230	0.009	0.009	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.803	0.881	83.509	0.005	0.005	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.012	0.014	83.002	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.830	-0.874	79.856	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.782	-0.886	80.019	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.848	0.920	71.088	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.837	-0.907	77.105	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.036	0.010	73.981	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.000	0.018	74.580	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.855	-0.923	73.944	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.000	-0.006	73.881	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.024	-0.019	75.800	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.035	0.002	74.364	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.835	-0.898	72.748	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.024	0.008	70.630	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.013	0.012	69.941	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.797	0.884	68.307	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.734	0.847	67.120	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	256	PHE	0	-0.026	-0.012	64.171	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.022	0.018	63.184	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.008	-0.002	64.258	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.830	-0.902	65.312	0.017	0.017	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.874	-0.907	67.975	0.013	0.013	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.016	-0.014	70.982	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.038	-0.034	71.830	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.037	-0.011	71.766	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.961	-0.980	71.524	0.008	0.008	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.074	0.037	68.540	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.005	0.000	66.478	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.763	0.859	66.709	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.014	0.001	65.321	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.797	-0.899	60.263	0.011	0.011	0.000	0.000	0.000	0.000
270	A	270	VAL	0	-0.018	-0.009	61.660	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.827	0.907	61.732	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	LYN	0	0.037	0.043	58.033	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.068	-0.038	57.217	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	MET	0	-0.006	0.010	56.757	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.836	-0.915	57.233	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.839	0.896	52.425	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.883	-0.938	52.086	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.009	0.001	52.605	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.819	0.900	47.574	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	280	SER	0	-0.020	-0.003	48.351	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.042	0.026	48.412	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.002	-0.008	49.727	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.739	0.859	41.403	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	ASN	0	0.015	-0.003	44.961	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.875	0.947	45.657	0.023	0.023	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.013	-0.006	44.916	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.873	0.926	38.030	0.014	0.014	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.018	-0.030	41.666	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	289	GLN	0	-0.027	-0.026	42.610	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.022	0.015	40.964	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.009	0.003	36.239	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.783	-0.850	38.385	-0.072	-0.072	0.000	0.000	0.000	0.000
293	A	293	GLY	0	-0.011	-0.014	40.383	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.001	-0.003	33.903	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	295	VAL	0	0.006	-0.008	34.716	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.827	0.913	36.293	0.065	0.065	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.003	0.013	37.798	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.070	-0.048	32.530	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.899	-0.937	32.554	-0.118	-0.118	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.041	-0.020	26.665	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.949	-0.971	25.498	-0.233	-0.233	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.035	-0.036	26.054	0.005	0.005	0.000	0.000	0.000	0.000
303	A	303	PRO	0	-0.015	0.006	21.556	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.046	0.002	23.486	0.025	0.025	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.025	-0.005	20.851	0.023	0.023	0.000	0.000	0.000	0.000
306	A	306	LEU	0	0.005	0.009	21.511	0.027	0.027	0.000	0.000	0.000	0.000
307	A	307	ILE	0	-0.009	-0.001	24.481	0.021	0.021	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.817	-0.897	25.754	-0.127	-0.127	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.042	-0.027	24.339	0.019	0.019	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.866	-0.946	26.963	-0.033	-0.033	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.044	-0.013	30.014	0.010	0.010	0.000	0.000	0.000	0.000
312	A	312	ASP	-1	-0.818	-0.882	29.601	-0.028	-0.028	0.000	0.000	0.000	0.000
313	A	313	VAL	0	0.013	0.010	29.571	0.011	0.011	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.020	-0.010	32.248	0.008	0.008	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.812	0.901	32.272	0.058	0.058	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.812	0.885	30.395	0.017	0.017	0.000	0.000	0.000	0.000
317	A	317	GLN	0	0.032	0.025	36.306	0.005	0.005	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.018	0.004	38.243	0.002	0.002	0.000	0.000	0.000	0.000
319	A	319	ALA	0	0.015	-0.007	38.978	0.003	0.003	0.000	0.000	0.000	0.000
320	A	320	GLN	0	-0.058	-0.035	39.651	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	ARG	1	0.909	0.951	40.714	0.015	0.015	0.000	0.000	0.000	0.000
322	A	322	PHE	0	-0.052	-0.007	43.659	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	GLY	0	-0.015	-0.018	45.319	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.014	0.022	42.699	0.004	0.004	0.000	0.000	0.000	0.000
325	A	325	ASN	0	-0.047	-0.019	42.158	0.007	0.007	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.756	-0.888	35.119	0.006	0.006	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.796	0.872	33.129	-0.020	-0.020	0.000	0.000	0.000	0.000
328	A	328	GLN	0	0.002	0.004	36.081	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	329	ALA	0	0.038	0.011	35.859	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.049	-0.018	31.579	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.903	-0.937	35.059	-0.035	-0.035	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.040	-0.003	38.205	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	333	PRO	0	0.015	0.004	37.271	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	334	ARG	1	0.805	0.879	28.825	0.129	0.129	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.855	-0.956	35.727	-0.082	-0.082	0.000	0.000	0.000	0.000
336	A	336	LEU	0	-0.051	-0.016	37.894	0.001	0.001	0.000	0.000	0.000	0.000
337	A	337	PHE	0	-0.029	-0.026	35.615	0.006	0.006	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.822	-0.907	32.151	-0.124	-0.124	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.931	-0.952	33.870	-0.076	-0.076	0.000	0.000	0.000	0.000
340	A	340	GLN	0	0.108	0.040	35.371	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	ALA	0	-0.010	0.002	31.476	0.003	0.003	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.979	0.994	30.127	0.145	0.145	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.868	0.901	31.439	0.069	0.069	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.902	0.961	32.380	0.045	0.045	0.000	0.000	0.000	0.000
345	A	345	VAL	0	0.020	0.013	26.371	0.003	0.003	0.000	0.000	0.000	0.000
346	A	346	VAL	0	-0.007	0.003	28.592	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.005	-0.002	30.514	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	GLY	0	0.017	0.010	28.922	0.005	0.005	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.045	-0.028	23.863	0.001	0.001	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.003	0.006	27.210	0.002	0.002	0.000	0.000	0.000	0.000
351	A	351	LEU	0	0.016	-0.004	30.131	0.005	0.005	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.016	0.014	26.687	0.010	0.010	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.762	-0.827	25.984	-0.088	-0.088	0.000	0.000	0.000	0.000
354	A	354	VAL	0	-0.037	-0.014	27.814	0.006	0.006	0.000	0.000	0.000	0.000
355	A	355	ILE	0	-0.033	-0.024	27.544	0.008	0.008	0.000	0.000	0.000	0.000
356	A	356	ARG	1	0.808	0.877	23.355	0.100	0.100	0.000	0.000	0.000	0.000
357	A	357	THR	0	-0.045	-0.040	27.164	0.006	0.006	0.000	0.000	0.000	0.000
358	A	358	ASN	0	-0.074	-0.041	29.840	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.982	-0.989	28.768	0.026	0.026	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.052	-0.009	29.768	0.011	0.011	0.000	0.000	0.000	0.000
361	A	361	LYS	1	0.875	0.930	30.108	-0.040	-0.040	0.000	0.000	0.000	0.000
362	A	362	ALA	0	0.034	0.019	31.063	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	363	ASP	-1	-0.851	-0.923	32.885	0.044	0.044	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.809	-0.904	34.070	0.072	0.072	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.929	-0.953	37.443	0.054	0.054	0.000	0.000	0.000	0.000
366	A	366	ARG	1	0.756	0.843	38.818	-0.012	-0.012	0.000	0.000	0.000	0.000
367	A	367	VAL	0	-0.012	-0.002	35.541	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	368	LYS	1	0.793	0.875	38.919	-0.051	-0.051	0.000	0.000	0.000	0.000
369	A	369	GLY	0	0.054	0.033	41.851	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	LEU	0	0.010	-0.002	39.115	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	371	ILE	0	-0.017	-0.021	38.512	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.877	-0.919	42.710	0.043	0.043	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.850	-0.920	46.002	0.013	0.013	0.000	0.000	0.000	0.000
374	A	374	MET	0	-0.058	-0.013	41.319	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	ALA	0	-0.023	-0.020	45.700	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	SER	0	-0.053	-0.041	47.389	0.000	0.000	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.032	0.000	49.203	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	378	TYR	0	-0.043	-0.008	45.878	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.909	-0.961	51.793	0.030	0.030	0.000	0.000	0.000	0.000
380	A	380	ASP	-1	-0.819	-0.913	51.723	0.046	0.046	0.000	0.000	0.000	0.000
381	A	381	PRO	0	0.000	0.013	49.528	0.002	0.002	0.000	0.000	0.000	0.000
382	A	382	LYS	1	0.899	0.938	48.131	-0.045	-0.045	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.914	-0.963	47.369	0.055	0.055	0.000	0.000	0.000	0.000
384	A	384	VAL	0	0.022	0.026	44.665	0.004	0.004	0.000	0.000	0.000	0.000
385	A	385	ILE	0	0.011	0.005	43.623	0.004	0.004	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.907	-0.930	42.680	0.076	0.076	0.000	0.000	0.000	0.000
387	A	387	PHE	0	-0.032	-0.023	39.218	0.008	0.008	0.000	0.000	0.000	0.000
388	A	388	TYR	0	0.029	-0.006	37.029	0.005	0.005	0.000	0.000	0.000	0.000
389	A	389	SER	0	-0.040	-0.052	37.875	0.006	0.006	0.000	0.000	0.000	0.000
390	A	390	LYS	1	0.798	0.894	37.292	-0.075	-0.075	0.000	0.000	0.000	0.000
391	A	391	ASN	0	-0.027	0.000	34.537	0.015	0.015	0.000	0.000	0.000	0.000
392	A	392	LYS	1	0.966	0.962	29.015	-0.165	-0.165	0.000	0.000	0.000	0.000
393	A	393	GLU	-1	-0.897	-0.933	28.692	0.092	0.092	0.000	0.000	0.000	0.000
394	A	394	LEU	0	-0.012	-0.006	31.348	-0.008	-0.008	0.000	0.000	0.000	0.000
395	A	395	MET	0	-0.009	0.007	33.749	-0.009	-0.009	0.000	0.000	0.000	0.000
396	A	396	ASP	-1	-0.844	-0.914	28.082	0.077	0.077	0.000	0.000	0.000	0.000
397	A	397	ASN	0	-0.030	0.001	31.123	-0.010	-0.010	0.000	0.000	0.000	0.000
398	A	398	MET	0	0.040	0.022	32.277	-0.009	-0.009	0.000	0.000	0.000	0.000
399	A	399	ARG	1	0.799	0.870	30.163	-0.088	-0.088	0.000	0.000	0.000	0.000
400	A	400	ASN	0	-0.055	-0.030	28.089	-0.013	-0.013	0.000	0.000	0.000	0.000
401	A	401	VAL	0	0.021	0.020	31.522	-0.008	-0.008	0.000	0.000	0.000	0.000
402	A	402	ALA	0	-0.007	-0.010	35.077	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	403	LEU	0	0.003	-0.006	29.130	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	404	GLU	-1	-0.852	-0.910	33.393	-0.025	-0.025	0.000	0.000	0.000	0.000
405	A	405	GLU	-1	-0.811	-0.896	34.267	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	406	GLN	0	-0.016	-0.025	34.896	0.001	0.001	0.000	0.000	0.000	0.000
407	A	407	ALA	0	0.022	0.022	32.994	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	408	VAL	0	-0.004	-0.005	34.943	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	409	GLU	-1	-0.760	-0.844	38.149	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	410	ALA	0	-0.028	-0.009	35.822	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	411	VAL	0	-0.008	0.001	36.320	-0.004	-0.004	0.000	0.000	0.000	0.000
412	A	412	LEU	0	-0.025	-0.018	38.735	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	413	ALA	0	-0.039	-0.020	40.719	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	LYS	1	0.810	0.906	36.562	0.048	0.048	0.000	0.000	0.000	0.000
415	A	415	ALA	0	0.039	0.038	41.537	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	416	LYS	1	0.751	0.862	43.800	0.054	0.054	0.000	0.000	0.000	0.000
417	A	417	VAL	0	-0.030	-0.017	46.021	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	THR	0	-0.022	0.006	48.574	0.003	0.003	0.000	0.000	0.000	0.000
419	A	419	GLU	-1	-0.788	-0.891	51.904	-0.012	-0.012	0.000	0.000	0.000	0.000
420	A	420	LYS	1	0.821	0.908	54.630	0.023	0.023	0.000	0.000	0.000	0.000
421	A	421	GLU	-1	-0.912	-0.943	57.111	-0.011	-0.011	0.000	0.000	0.000	0.000
422	A	422	THR	0	-0.040	-0.030	57.097	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	423	THR	0	0.035	0.018	60.197	0.002	0.002	0.000	0.000	0.000	0.000
424	A	424	PHE	0	0.070	0.016	57.310	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	425	ASN	0	-0.027	-0.033	58.329	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	GLU	-1	-0.957	-0.943	56.497	-0.023	-0.023	0.000	0.000	0.000	0.000
427	A	427	LEU	0	0.014	-0.004	52.927	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	428	MET	0	-0.023	0.004	53.832	0.001	0.001	0.000	0.000	0.000	0.000
429	A	429	ASN	0	-0.033	-0.006	54.213	0.000	0.000	0.000	0.000	0.000	0.000
430	A	430	GLN	0	-0.051	-0.034	49.687	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	431	GLN	0	-0.029	-0.024	50.041	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	432	ALA	0	-0.032	-0.003	45.936	-0.001	-0.001	0.000	0.000	0.000	0.000

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