FMO DATABASE

FMODB ID: R9NM8

Calculation Name: 3T5V-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T5V

Chain ID: B

ChEMBL ID:

UniProt ID: P46674

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	454
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8193124.345767
FMO2-HF: Nuclear repulsion	8009392.438357
FMO2-HF: Total energy	-183731.90741
FMO2-MP2: Total energy	-184269.458156

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(B:2:ASP)

Summations of interaction energy for fragment #1(B:2:ASP)

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.
-108.914	-105.862	20.218	-11.721	-11.548	0.112

Interaction energy analysis for fragmet #1(B:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.895 / q_NPA : -0.956

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	B	4	ALA	0	0.008	0.002	2.895	-12.043	-7.602	0.698	-2.482	-2.657	0.017
4	B	5	ASN	0	0.031	-0.019	1.793	-50.781	-55.595	18.901	-7.356	-6.731	0.084
5	B	6	GLN	0	0.051	0.050	3.751	-10.976	-10.500	0.019	-0.230	-0.265	0.002
6	B	7	LEU	0	-0.007	0.001	5.820	-7.196	-7.196	0.000	0.000	0.000	0.000
7	B	8	LEU	0	0.011	-0.011	6.681	-5.700	-5.700	0.000	0.000	0.000	0.000
8	B	9	ASP	-1	-0.849	-0.922	7.618	28.670	28.670	0.000	0.000	0.000	0.000
9	B	10	GLU	-1	-0.930	-0.959	9.543	22.717	22.717	0.000	0.000	0.000	0.000
10	B	11	LEU	0	-0.084	-0.055	11.131	-3.326	-3.326	0.000	0.000	0.000	0.000
11	B	12	ALA	0	0.008	0.012	11.991	-2.265	-2.265	0.000	0.000	0.000	0.000
12	B	13	HIS	0	-0.025	-0.027	12.461	-3.065	-3.065	0.000	0.000	0.000	0.000
13	B	14	GLY	0	-0.075	-0.035	15.251	-1.567	-1.567	0.000	0.000	0.000	0.000
14	B	15	ASN	0	-0.027	0.027	14.812	-0.119	-0.119	0.000	0.000	0.000	0.000
15	B	16	PHE	0	-0.034	-0.029	15.254	-0.939	-0.939	0.000	0.000	0.000	0.000
16	B	17	SER	0	-0.028	-0.052	14.760	-0.589	-0.589	0.000	0.000	0.000	0.000
17	B	18	HIS	0	-0.008	-0.006	12.065	-1.881	-1.881	0.000	0.000	0.000	0.000
18	B	19	LEU	0	-0.024	0.003	14.129	0.654	0.654	0.000	0.000	0.000	0.000
19	B	20	THR	0	-0.094	-0.067	15.568	-1.574	-1.574	0.000	0.000	0.000	0.000
20	B	21	LEU	0	0.030	0.016	17.230	0.782	0.782	0.000	0.000	0.000	0.000
21	B	22	ASN	0	-0.064	-0.024	19.740	0.084	0.084	0.000	0.000	0.000	0.000
22	B	23	LEU	0	0.083	0.043	17.215	0.419	0.419	0.000	0.000	0.000	0.000
23	B	24	SER	0	-0.115	-0.043	19.701	-0.097	-0.097	0.000	0.000	0.000	0.000
24	B	25	GLN	0	-0.038	-0.038	19.442	0.342	0.342	0.000	0.000	0.000	0.000
25	B	26	ASN	0	0.028	-0.010	14.752	-0.477	-0.477	0.000	0.000	0.000	0.000
26	B	27	GLY	0	0.064	0.041	14.717	0.914	0.914	0.000	0.000	0.000	0.000
27	B	28	ARG	1	0.912	0.943	13.004	-16.835	-16.835	0.000	0.000	0.000	0.000
28	B	29	GLU	-1	-0.804	-0.899	9.889	23.364	23.364	0.000	0.000	0.000	0.000
29	B	30	ILE	0	0.062	0.059	9.721	3.118	3.118	0.000	0.000	0.000	0.000
30	B	31	ALA	0	-0.033	-0.009	11.627	0.879	0.879	0.000	0.000	0.000	0.000
31	B	32	ILE	0	-0.096	-0.059	6.006	0.303	0.303	0.000	0.000	0.000	0.000
32	B	33	LEU	0	0.015	0.012	7.031	1.897	1.897	0.000	0.000	0.000	0.000
33	B	34	GLN	0	0.046	0.054	8.169	2.663	2.663	0.000	0.000	0.000	0.000
34	B	35	LYS	1	0.968	0.970	7.103	-31.733	-31.733	0.000	0.000	0.000	0.000
35	B	36	GLN	0	-0.038	-0.023	2.734	-10.201	-7.362	0.601	-1.646	-1.794	0.009
36	B	37	LEU	0	-0.028	-0.017	7.030	0.292	0.292	0.000	0.000	0.000	0.000
37	B	38	THR	0	-0.088	-0.001	9.047	-2.551	-2.551	0.000	0.000	0.000	0.000
38	B	39	GLY	0	-0.039	-0.017	10.376	-1.742	-1.742	0.000	0.000	0.000	0.000
39	B	40	PHE	0	-0.074	-0.026	6.231	-0.478	-0.478	0.000	0.000	0.000	0.000
40	B	41	ASP	-1	-0.833	-0.913	10.986	17.684	17.684	0.000	0.000	0.000	0.000
41	B	42	ASP	-1	-0.862	-0.931	13.581	20.608	20.608	0.000	0.000	0.000	0.000
42	B	43	LYS	1	0.964	0.977	15.536	-14.646	-14.646	0.000	0.000	0.000	0.000
43	B	44	GLN	0	-0.001	0.003	12.553	1.235	1.235	0.000	0.000	0.000	0.000
44	B	45	LEU	0	0.033	0.023	9.557	1.702	1.702	0.000	0.000	0.000	0.000
45	B	46	GLU	-1	-0.886	-0.965	11.579	19.249	19.249	0.000	0.000	0.000	0.000
46	B	47	THR	0	0.019	0.016	13.598	-0.221	-0.221	0.000	0.000	0.000	0.000
47	B	48	PHE	0	-0.061	-0.011	4.701	-0.251	-0.141	-0.001	-0.007	-0.101	0.000
48	B	49	VAL	0	-0.001	-0.015	10.338	1.000	1.000	0.000	0.000	0.000	0.000
49	B	50	GLU	-1	-0.997	-1.011	11.251	17.671	17.671	0.000	0.000	0.000	0.000
50	B	51	GLN	0	-0.073	-0.036	11.526	-1.326	-1.326	0.000	0.000	0.000	0.000
51	B	52	HIS	0	-0.017	0.005	6.901	3.472	3.472	0.000	0.000	0.000	0.000
52	B	53	PRO	0	0.000	0.004	9.437	-3.046	-3.046	0.000	0.000	0.000	0.000
53	B	54	ALA	0	-0.001	-0.018	12.016	0.786	0.786	0.000	0.000	0.000	0.000
54	B	55	MET	0	0.019	0.020	12.431	-0.742	-0.742	0.000	0.000	0.000	0.000
55	B	56	PRO	0	-0.028	-0.012	15.080	-1.283	-1.283	0.000	0.000	0.000	0.000
56	B	57	ASN	0	-0.011	-0.012	18.492	0.882	0.882	0.000	0.000	0.000	0.000
57	B	58	ASP	-1	-0.891	-0.958	20.117	12.875	12.875	0.000	0.000	0.000	0.000
58	B	59	THR	0	0.023	0.007	20.084	0.879	0.879	0.000	0.000	0.000	0.000
59	B	60	ARG	1	0.982	0.986	20.493	-11.428	-11.428	0.000	0.000	0.000	0.000
60	B	61	PHE	0	0.023	0.011	15.031	0.118	0.118	0.000	0.000	0.000	0.000
61	B	62	LYS	1	0.965	1.000	15.845	-16.691	-16.691	0.000	0.000	0.000	0.000
62	B	63	ILE	0	0.069	0.037	16.045	0.896	0.896	0.000	0.000	0.000	0.000
63	B	64	MET	0	-0.031	-0.004	17.260	0.713	0.713	0.000	0.000	0.000	0.000
64	B	65	CYS	0	0.012	0.000	12.530	0.615	0.615	0.000	0.000	0.000	0.000
65	B	66	THR	0	-0.022	-0.003	13.226	1.062	1.062	0.000	0.000	0.000	0.000
66	B	67	SER	0	0.041	0.032	14.292	0.272	0.272	0.000	0.000	0.000	0.000
67	B	68	PHE	0	-0.025	-0.023	12.012	-0.103	-0.103	0.000	0.000	0.000	0.000
68	B	69	LEU	0	-0.003	0.002	9.110	0.514	0.514	0.000	0.000	0.000	0.000
69	B	70	ASN	0	0.004	-0.015	11.930	1.305	1.305	0.000	0.000	0.000	0.000
70	B	71	TYR	0	-0.007	-0.009	14.970	-0.816	-0.816	0.000	0.000	0.000	0.000
71	B	72	ALA	0	0.007	-0.033	11.408	-0.490	-0.490	0.000	0.000	0.000	0.000
72	B	73	ARG	1	0.776	0.865	12.391	-21.401	-21.401	0.000	0.000	0.000	0.000
73	B	74	ASP	-1	-0.843	-0.933	13.527	18.203	18.203	0.000	0.000	0.000	0.000
74	B	75	VAL	0	-0.080	-0.020	16.016	-1.339	-1.339	0.000	0.000	0.000	0.000
75	B	76	ASP	-1	-0.825	-0.920	18.173	14.541	14.541	0.000	0.000	0.000	0.000
76	B	77	PRO	0	-0.015	-0.030	18.182	-0.667	-0.667	0.000	0.000	0.000	0.000
77	B	78	TRP	0	-0.090	-0.024	20.978	-0.699	-0.699	0.000	0.000	0.000	0.000
78	B	79	SER	0	-0.042	-0.019	24.068	-0.771	-0.771	0.000	0.000	0.000	0.000
79	B	80	ALA	0	0.046	0.013	24.734	0.306	0.306	0.000	0.000	0.000	0.000
80	B	81	TRP	0	-0.015	-0.016	26.004	0.130	0.130	0.000	0.000	0.000	0.000
81	B	82	SER	0	0.013	-0.013	25.654	-0.190	-0.190	0.000	0.000	0.000	0.000
82	B	83	SER	0	0.045	0.046	21.697	0.240	0.240	0.000	0.000	0.000	0.000
83	B	84	SER	0	-0.034	-0.026	23.141	0.322	0.322	0.000	0.000	0.000	0.000
84	B	85	ASP	-1	-0.892	-0.934	24.636	12.239	12.239	0.000	0.000	0.000	0.000
85	B	86	LEU	0	0.064	0.035	18.875	0.032	0.032	0.000	0.000	0.000	0.000
86	B	87	ILE	0	-0.010	0.005	21.158	0.209	0.209	0.000	0.000	0.000	0.000
87	B	88	PHE	0	-0.055	-0.051	22.456	-0.136	-0.136	0.000	0.000	0.000	0.000
88	B	89	GLU	-1	-0.935	-0.952	22.245	13.864	13.864	0.000	0.000	0.000	0.000
89	B	90	PHE	0	0.081	0.036	17.192	-0.084	-0.084	0.000	0.000	0.000	0.000
90	B	91	TYR	0	-0.013	-0.019	20.751	-0.429	-0.429	0.000	0.000	0.000	0.000
91	B	92	GLN	0	-0.023	-0.024	23.491	-0.515	-0.515	0.000	0.000	0.000	0.000
92	B	93	CYS	0	-0.039	-0.011	20.772	-0.250	-0.250	0.000	0.000	0.000	0.000
93	B	94	LEU	0	0.021	0.017	20.391	-0.134	-0.134	0.000	0.000	0.000	0.000
94	B	95	ILE	0	0.018	0.012	22.196	-0.399	-0.399	0.000	0.000	0.000	0.000
95	B	96	ASN	0	-0.107	-0.059	24.797	-0.071	-0.071	0.000	0.000	0.000	0.000
96	B	97	CYS	0	0.013	0.006	21.494	0.142	0.142	0.000	0.000	0.000	0.000
97	B	98	LEU	0	-0.027	-0.012	24.181	-0.139	-0.139	0.000	0.000	0.000	0.000
98	B	99	ILE	0	-0.028	-0.015	27.063	-0.535	-0.535	0.000	0.000	0.000	0.000
99	B	100	ASN	0	-0.003	-0.017	27.882	-0.353	-0.353	0.000	0.000	0.000	0.000
100	B	101	ASP	-1	-0.840	-0.932	28.793	9.824	9.824	0.000	0.000	0.000	0.000
101	B	102	ASN	0	-0.072	-0.025	29.310	0.094	0.094	0.000	0.000	0.000	0.000
102	B	103	ALA	0	0.078	0.047	24.755	0.177	0.177	0.000	0.000	0.000	0.000
103	B	104	PRO	0	0.018	0.007	20.699	-0.115	-0.115	0.000	0.000	0.000	0.000
104	B	105	HIS	1	0.895	0.955	18.043	-16.218	-16.218	0.000	0.000	0.000	0.000
105	B	106	ILE	0	0.054	0.041	22.332	0.053	0.053	0.000	0.000	0.000	0.000
106	B	107	GLU	-1	-0.846	-0.944	25.082	10.740	10.740	0.000	0.000	0.000	0.000
107	B	108	MET	0	0.003	-0.004	21.076	-0.511	-0.511	0.000	0.000	0.000	0.000
108	B	109	LEU	0	0.003	0.008	19.689	0.439	0.439	0.000	0.000	0.000	0.000
109	B	110	ILE	0	-0.037	0.031	22.739	-0.020	-0.020	0.000	0.000	0.000	0.000
110	B	111	PRO	0	-0.023	-0.053	23.900	-0.313	-0.313	0.000	0.000	0.000	0.000
111	B	112	VAL	0	0.041	0.010	19.658	-0.172	-0.172	0.000	0.000	0.000	0.000
112	B	113	ALA	0	0.049	0.024	22.792	-0.041	-0.041	0.000	0.000	0.000	0.000
113	B	114	THR	0	-0.099	-0.001	25.026	-0.355	-0.355	0.000	0.000	0.000	0.000
114	B	115	ARG	1	0.912	0.935	18.936	-15.824	-15.824	0.000	0.000	0.000	0.000
115	B	116	GLU	-1	-0.741	-0.847	21.227	14.936	14.936	0.000	0.000	0.000	0.000
116	B	117	THR	0	-0.047	-0.065	24.511	-0.280	-0.280	0.000	0.000	0.000	0.000
117	B	118	GLU	-1	-0.949	-0.981	27.950	9.745	9.745	0.000	0.000	0.000	0.000
118	B	119	PHE	0	0.001	0.011	23.617	-0.373	-0.373	0.000	0.000	0.000	0.000
119	B	120	ILE	0	0.038	0.013	25.451	-0.219	-0.219	0.000	0.000	0.000	0.000
120	B	121	ILE	0	-0.012	-0.001	27.776	-0.360	-0.360	0.000	0.000	0.000	0.000
121	B	122	ASN	0	-0.030	-0.015	30.369	-0.393	-0.393	0.000	0.000	0.000	0.000
122	B	123	LEU	0	-0.008	0.019	26.379	-0.340	-0.340	0.000	0.000	0.000	0.000
123	B	124	ALA	0	0.041	0.008	30.223	-0.239	-0.239	0.000	0.000	0.000	0.000
124	B	125	GLY	0	-0.005	-0.007	32.208	-0.283	-0.283	0.000	0.000	0.000	0.000
125	B	126	LYS	1	0.940	0.965	30.629	-10.678	-10.678	0.000	0.000	0.000	0.000
126	B	127	LEU	0	0.005	-0.001	29.732	-0.230	-0.230	0.000	0.000	0.000	0.000
127	B	128	ASP	-1	-0.765	-0.900	34.260	8.848	8.848	0.000	0.000	0.000	0.000
128	B	129	SER	0	-0.107	-0.057	37.301	-0.331	-0.331	0.000	0.000	0.000	0.000
129	B	130	PHE	0	-0.056	-0.016	37.032	-0.231	-0.231	0.000	0.000	0.000	0.000
130	B	131	HIS	0	0.011	-0.015	38.113	-0.017	-0.017	0.000	0.000	0.000	0.000
131	B	132	LEU	0	0.017	0.017	39.164	0.040	0.040	0.000	0.000	0.000	0.000
132	B	133	GLN	0	-0.017	-0.013	38.353	-0.084	-0.084	0.000	0.000	0.000	0.000
133	B	134	LEU	0	-0.051	-0.027	33.803	0.079	0.079	0.000	0.000	0.000	0.000
134	B	135	HIS	0	-0.020	0.010	36.582	0.080	0.080	0.000	0.000	0.000	0.000
135	B	136	THR	0	-0.009	0.031	35.756	0.174	0.174	0.000	0.000	0.000	0.000
136	B	137	ARG	1	0.950	0.959	36.124	-8.982	-8.982	0.000	0.000	0.000	0.000
137	B	138	SER	0	0.064	0.015	38.898	0.125	0.125	0.000	0.000	0.000	0.000
138	B	139	HIS	0	-0.045	-0.020	38.841	0.147	0.147	0.000	0.000	0.000	0.000
139	B	140	GLN	0	0.010	0.014	33.460	-0.189	-0.189	0.000	0.000	0.000	0.000
140	B	141	PHE	0	0.025	0.006	30.791	0.147	0.147	0.000	0.000	0.000	0.000
141	B	142	LEU	0	0.033	0.009	33.345	0.177	0.177	0.000	0.000	0.000	0.000
142	B	143	SER	0	0.028	0.030	35.244	0.041	0.041	0.000	0.000	0.000	0.000
143	B	144	HIS	0	0.049	0.062	28.820	-0.319	-0.319	0.000	0.000	0.000	0.000
144	B	145	ILE	0	0.020	0.008	29.284	0.093	0.093	0.000	0.000	0.000	0.000
145	B	146	SER	0	-0.058	-0.060	32.324	-0.041	-0.041	0.000	0.000	0.000	0.000
146	B	147	SER	0	0.007	-0.002	34.363	-0.137	-0.137	0.000	0.000	0.000	0.000
147	B	148	ILE	0	-0.021	-0.003	28.241	-0.101	-0.101	0.000	0.000	0.000	0.000
148	B	149	LEU	0	0.038	0.018	30.637	-0.038	-0.038	0.000	0.000	0.000	0.000
149	B	150	SER	0	-0.049	-0.034	33.125	-0.200	-0.200	0.000	0.000	0.000	0.000
150	B	151	ARG	1	0.931	0.979	31.397	-10.071	-10.071	0.000	0.000	0.000	0.000
151	B	152	LEU	0	0.023	0.020	29.635	-0.109	-0.109	0.000	0.000	0.000	0.000
152	B	153	PHE	0	0.039	0.034	32.756	-0.111	-0.111	0.000	0.000	0.000	0.000
153	B	154	ASN	0	-0.049	-0.045	36.203	-0.308	-0.308	0.000	0.000	0.000	0.000
154	B	155	SER	0	-0.131	-0.096	32.954	-0.062	-0.062	0.000	0.000	0.000	0.000
155	B	156	ILE	0	0.021	0.031	34.189	0.049	0.049	0.000	0.000	0.000	0.000
156	B	157	LYS	1	0.955	0.956	36.332	-8.570	-8.570	0.000	0.000	0.000	0.000
157	B	158	PRO	0	0.022	0.009	38.107	0.214	0.214	0.000	0.000	0.000	0.000
158	B	159	PRO	0	0.022	0.007	39.693	0.089	0.089	0.000	0.000	0.000	0.000
159	B	160	ARG	1	0.834	0.926	30.415	-9.856	-9.856	0.000	0.000	0.000	0.000
160	B	161	GLY	0	0.040	0.025	36.803	-0.010	-0.010	0.000	0.000	0.000	0.000
161	B	162	ASN	0	-0.025	-0.027	33.988	0.406	0.406	0.000	0.000	0.000	0.000
162	B	163	ALA	0	0.031	0.024	37.363	-0.173	-0.173	0.000	0.000	0.000	0.000
163	B	164	SER	0	0.005	0.010	39.109	-0.186	-0.186	0.000	0.000	0.000	0.000
164	B	165	SER	0	0.020	-0.010	40.530	0.066	0.066	0.000	0.000	0.000	0.000
165	B	166	THR	0	-0.035	-0.003	38.332	-0.131	-0.131	0.000	0.000	0.000	0.000
166	B	167	ASN	0	0.004	0.002	34.725	-0.084	-0.084	0.000	0.000	0.000	0.000
167	B	168	ILE	0	0.011	-0.004	35.664	0.012	0.012	0.000	0.000	0.000	0.000
168	B	169	PRO	0	0.032	0.011	33.248	0.245	0.245	0.000	0.000	0.000	0.000
169	B	170	GLY	0	0.086	0.042	30.317	-0.145	-0.145	0.000	0.000	0.000	0.000
170	B	171	LYS	1	0.833	0.901	30.527	-10.285	-10.285	0.000	0.000	0.000	0.000
171	B	172	GLN	0	0.014	-0.016	32.543	-0.234	-0.234	0.000	0.000	0.000	0.000
172	B	173	ARG	1	0.971	1.007	29.863	-10.279	-10.279	0.000	0.000	0.000	0.000
173	B	174	ILE	0	-0.057	-0.025	30.308	-0.118	-0.118	0.000	0.000	0.000	0.000
174	B	175	LEU	0	0.016	0.022	34.016	-0.014	-0.014	0.000	0.000	0.000	0.000
175	B	176	LEU	0	-0.003	0.001	36.710	-0.083	-0.083	0.000	0.000	0.000	0.000
176	B	177	TYR	0	-0.009	-0.015	31.289	-0.063	-0.063	0.000	0.000	0.000	0.000
177	B	178	LEU	0	0.001	0.005	33.146	0.005	0.005	0.000	0.000	0.000	0.000
178	B	179	VAL	0	0.006	0.007	35.605	-0.065	-0.065	0.000	0.000	0.000	0.000
179	B	180	ASN	0	0.009	-0.002	39.090	-0.195	-0.195	0.000	0.000	0.000	0.000
180	B	181	LYS	1	0.913	0.980	33.212	-9.435	-9.435	0.000	0.000	0.000	0.000
181	B	182	LEU	0	0.004	0.022	36.568	-0.044	-0.044	0.000	0.000	0.000	0.000
182	B	183	ASN	0	0.064	0.004	37.951	-0.083	-0.083	0.000	0.000	0.000	0.000
183	B	184	ASN	0	-0.086	-0.060	39.156	-0.298	-0.298	0.000	0.000	0.000	0.000
184	B	185	ILE	0	-0.013	0.005	34.563	-0.084	-0.084	0.000	0.000	0.000	0.000
185	B	186	TYR	0	-0.026	-0.026	38.978	-0.052	-0.052	0.000	0.000	0.000	0.000
186	B	187	PHE	0	-0.051	-0.050	42.047	-0.186	-0.186	0.000	0.000	0.000	0.000
187	B	188	ARG	1	0.870	0.956	38.642	-8.314	-8.314	0.000	0.000	0.000	0.000
188	B	189	ILE	0	-0.012	0.011	38.816	-0.029	-0.029	0.000	0.000	0.000	0.000
189	B	190	GLU	-1	-0.817	-0.919	42.364	6.953	6.953	0.000	0.000	0.000	0.000
190	B	191	SER	0	-0.103	-0.040	44.644	-0.165	-0.165	0.000	0.000	0.000	0.000
191	B	192	PRO	0	0.070	0.028	45.046	0.143	0.143	0.000	0.000	0.000	0.000
192	B	193	GLN	0	0.058	0.019	46.683	0.068	0.068	0.000	0.000	0.000	0.000
193	B	194	LEU	0	-0.021	-0.012	42.760	-0.065	-0.065	0.000	0.000	0.000	0.000
194	B	195	CYS	0	0.014	0.025	44.413	0.146	0.146	0.000	0.000	0.000	0.000
195	B	196	SER	0	-0.044	-0.007	45.473	0.043	0.043	0.000	0.000	0.000	0.000
196	B	197	ASN	0	0.009	-0.013	43.185	-0.098	-0.098	0.000	0.000	0.000	0.000
197	B	198	ILE	0	0.026	0.012	40.762	0.035	0.035	0.000	0.000	0.000	0.000
198	B	199	PHE	0	0.016	0.000	43.677	0.021	0.021	0.000	0.000	0.000	0.000
199	B	200	LYS	1	0.926	0.972	46.492	-6.580	-6.580	0.000	0.000	0.000	0.000
200	B	201	ASN	0	-0.050	-0.029	43.592	-0.145	-0.145	0.000	0.000	0.000	0.000
201	B	202	PHE	0	-0.003	0.002	41.641	0.127	0.127	0.000	0.000	0.000	0.000
202	B	203	GLN	0	0.052	0.014	43.710	0.064	0.064	0.000	0.000	0.000	0.000
203	B	204	PRO	0	-0.035	-0.022	45.179	0.052	0.052	0.000	0.000	0.000	0.000
204	B	205	LYS	1	0.870	0.957	39.275	-8.013	-8.013	0.000	0.000	0.000	0.000
205	B	206	SER	0	-0.024	0.009	40.775	0.290	0.290	0.000	0.000	0.000	0.000
206	B	207	MET	0	-0.032	0.019	38.707	-0.053	-0.053	0.000	0.000	0.000	0.000
207	B	208	LEU	0	-0.023	-0.002	40.307	-0.128	-0.128	0.000	0.000	0.000	0.000
208	B	209	ALA	0	0.054	0.049	43.944	-0.080	-0.080	0.000	0.000	0.000	0.000
209	B	210	HIS	0	-0.021	-0.021	47.664	-0.132	-0.132	0.000	0.000	0.000	0.000
210	B	211	PHE	0	-0.032	-0.015	45.223	0.149	0.149	0.000	0.000	0.000	0.000
211	B	212	ASN	0	-0.034	-0.040	46.198	0.105	0.105	0.000	0.000	0.000	0.000
212	B	213	GLU	-1	-0.850	-0.927	43.992	7.093	7.093	0.000	0.000	0.000	0.000
213	B	214	TYR	0	-0.013	-0.002	39.327	0.246	0.246	0.000	0.000	0.000	0.000
214	B	215	GLN	0	0.000	0.005	36.965	0.009	0.009	0.000	0.000	0.000	0.000
215	B	216	LEU	0	0.056	0.026	41.614	-0.025	-0.025	0.000	0.000	0.000	0.000
216	B	217	ASP	-1	-0.832	-0.915	39.236	8.021	8.021	0.000	0.000	0.000	0.000
217	B	218	GLN	0	0.015	-0.003	36.483	-0.179	-0.179	0.000	0.000	0.000	0.000
218	B	219	GLN	0	-0.015	-0.010	41.578	-0.223	-0.223	0.000	0.000	0.000	0.000
219	B	220	ILE	0	-0.031	-0.003	45.157	-0.127	-0.127	0.000	0.000	0.000	0.000
220	B	221	GLU	-1	-0.892	-0.943	40.208	7.954	7.954	0.000	0.000	0.000	0.000
221	B	222	TYR	0	0.052	0.026	43.551	-0.084	-0.084	0.000	0.000	0.000	0.000
222	B	223	ARG	1	0.868	0.931	45.139	-6.421	-6.421	0.000	0.000	0.000	0.000
223	B	224	TYR	0	-0.034	-0.006	45.875	-0.104	-0.104	0.000	0.000	0.000	0.000
224	B	225	LEU	0	0.010	-0.009	42.573	-0.148	-0.148	0.000	0.000	0.000	0.000
225	B	226	LEU	0	-0.008	0.011	47.104	-0.100	-0.100	0.000	0.000	0.000	0.000
226	B	227	GLY	0	0.013	0.001	49.465	-0.137	-0.137	0.000	0.000	0.000	0.000
227	B	228	ARG	1	0.938	0.965	45.678	-7.000	-7.000	0.000	0.000	0.000	0.000
228	B	229	TYR	0	0.015	0.018	49.156	-0.077	-0.077	0.000	0.000	0.000	0.000
229	B	230	TYR	0	-0.008	-0.019	51.075	-0.084	-0.084	0.000	0.000	0.000	0.000
230	B	231	LEU	0	-0.017	-0.016	54.439	-0.121	-0.121	0.000	0.000	0.000	0.000
231	B	232	LEU	0	-0.008	0.009	50.107	-0.105	-0.105	0.000	0.000	0.000	0.000
232	B	233	ASN	0	-0.058	-0.014	53.318	-0.089	-0.089	0.000	0.000	0.000	0.000
233	B	234	SER	0	-0.015	-0.005	56.908	-0.137	-0.137	0.000	0.000	0.000	0.000
234	B	235	GLN	0	-0.027	-0.008	57.542	-0.095	-0.095	0.000	0.000	0.000	0.000
235	B	236	VAL	0	0.027	-0.001	58.780	0.074	0.074	0.000	0.000	0.000	0.000
236	B	237	HIS	0	0.036	0.010	59.723	0.062	0.062	0.000	0.000	0.000	0.000
237	B	238	ASN	0	0.048	0.009	57.025	0.036	0.036	0.000	0.000	0.000	0.000
238	B	239	ALA	0	0.033	0.026	55.335	0.096	0.096	0.000	0.000	0.000	0.000
239	B	240	PHE	0	-0.010	-0.009	55.795	0.060	0.060	0.000	0.000	0.000	0.000
240	B	241	VAL	0	-0.007	-0.010	56.362	0.044	0.044	0.000	0.000	0.000	0.000
241	B	242	GLN	0	0.061	0.045	52.371	0.113	0.113	0.000	0.000	0.000	0.000
242	B	243	PHE	0	0.003	0.004	51.670	0.085	0.085	0.000	0.000	0.000	0.000
243	B	244	ASN	0	-0.032	-0.043	53.999	0.031	0.031	0.000	0.000	0.000	0.000
244	B	245	GLU	-1	-0.906	-0.965	53.342	5.820	5.820	0.000	0.000	0.000	0.000
245	B	246	ALA	0	-0.032	-0.010	49.736	0.077	0.077	0.000	0.000	0.000	0.000
246	B	247	PHE	0	0.005	-0.013	50.817	0.077	0.077	0.000	0.000	0.000	0.000
247	B	248	GLN	0	0.008	0.007	53.025	-0.029	-0.029	0.000	0.000	0.000	0.000
248	B	249	SER	0	-0.006	-0.002	49.483	0.033	0.033	0.000	0.000	0.000	0.000
249	B	250	LEU	0	-0.038	-0.019	47.521	0.094	0.094	0.000	0.000	0.000	0.000
250	B	251	LEU	0	-0.057	-0.035	49.896	0.037	0.037	0.000	0.000	0.000	0.000
251	B	252	ASN	0	-0.043	-0.025	50.865	0.081	0.081	0.000	0.000	0.000	0.000
252	B	253	LEU	0	0.010	0.019	44.710	0.055	0.055	0.000	0.000	0.000	0.000
253	B	254	PRO	0	0.000	0.012	47.583	0.000	0.000	0.000	0.000	0.000	0.000
254	B	255	LEU	0	-0.015	-0.010	42.398	-0.018	-0.018	0.000	0.000	0.000	0.000
255	B	256	THR	0	0.021	0.008	46.385	-0.058	-0.058	0.000	0.000	0.000	0.000
256	B	257	ASN	0	0.050	0.030	39.856	-0.058	-0.058	0.000	0.000	0.000	0.000
257	B	258	GLN	0	0.101	0.025	43.290	-0.080	-0.080	0.000	0.000	0.000	0.000
258	B	259	ALA	0	-0.056	-0.018	40.946	-0.108	-0.108	0.000	0.000	0.000	0.000
259	B	260	ILE	0	0.062	0.035	43.066	-0.047	-0.047	0.000	0.000	0.000	0.000
260	B	261	THR	0	0.047	0.019	45.544	-0.116	-0.116	0.000	0.000	0.000	0.000
261	B	262	ARG	1	0.984	0.985	41.490	-7.591	-7.591	0.000	0.000	0.000	0.000
262	B	263	ASN	0	0.028	0.004	42.294	-0.077	-0.077	0.000	0.000	0.000	0.000
263	B	264	GLY	0	0.074	0.038	46.604	-0.088	-0.088	0.000	0.000	0.000	0.000
264	B	265	THR	0	-0.035	-0.045	50.065	-0.088	-0.088	0.000	0.000	0.000	0.000
265	B	266	ARG	1	0.880	0.949	43.483	-7.396	-7.396	0.000	0.000	0.000	0.000
266	B	267	ILE	0	0.022	0.004	48.720	-0.084	-0.084	0.000	0.000	0.000	0.000
267	B	268	LEU	0	-0.002	0.006	51.440	-0.135	-0.135	0.000	0.000	0.000	0.000
268	B	269	ASN	0	-0.084	-0.045	51.755	0.014	0.014	0.000	0.000	0.000	0.000
269	B	270	TYR	0	0.055	0.031	50.338	-0.041	-0.041	0.000	0.000	0.000	0.000
270	B	271	MET	0	-0.035	0.016	55.102	-0.139	-0.139	0.000	0.000	0.000	0.000
271	B	272	ILE	0	-0.054	-0.016	57.092	-0.124	-0.124	0.000	0.000	0.000	0.000
272	B	273	PRO	0	0.000	-0.006	57.856	-0.120	-0.120	0.000	0.000	0.000	0.000
273	B	274	THR	0	0.002	-0.016	57.920	-0.085	-0.085	0.000	0.000	0.000	0.000
274	B	275	GLY	0	0.020	0.000	60.577	-0.078	-0.078	0.000	0.000	0.000	0.000
275	B	276	LEU	0	0.012	0.032	62.879	-0.101	-0.101	0.000	0.000	0.000	0.000
276	B	277	ILE	0	0.001	0.006	62.256	-0.094	-0.094	0.000	0.000	0.000	0.000
277	B	278	LEU	0	-0.044	-0.009	62.570	-0.076	-0.076	0.000	0.000	0.000	0.000
278	B	279	GLY	0	0.026	0.013	66.448	-0.069	-0.069	0.000	0.000	0.000	0.000
279	B	280	LYS	1	0.855	0.923	64.531	-5.012	-5.012	0.000	0.000	0.000	0.000
280	B	281	MET	0	-0.024	-0.009	65.695	0.041	0.041	0.000	0.000	0.000	0.000
281	B	282	VAL	0	0.016	0.010	61.049	0.008	0.008	0.000	0.000	0.000	0.000
282	B	283	LYS	1	0.958	0.975	64.281	-4.837	-4.837	0.000	0.000	0.000	0.000
283	B	284	TRP	0	0.106	0.035	61.859	0.025	0.025	0.000	0.000	0.000	0.000
284	B	285	GLY	0	-0.040	-0.009	61.675	0.072	0.072	0.000	0.000	0.000	0.000
285	B	286	PRO	0	0.044	-0.005	60.095	0.056	0.056	0.000	0.000	0.000	0.000
286	B	287	LEU	0	0.039	0.016	57.516	0.088	0.088	0.000	0.000	0.000	0.000
287	B	288	ARG	1	0.922	0.977	57.570	-5.068	-5.068	0.000	0.000	0.000	0.000
288	B	289	PRO	0	0.022	0.019	54.108	0.029	0.029	0.000	0.000	0.000	0.000
289	B	290	PHE	0	-0.029	0.005	51.336	0.108	0.108	0.000	0.000	0.000	0.000
290	B	291	LEU	0	-0.050	-0.002	53.508	0.070	0.070	0.000	0.000	0.000	0.000
291	B	292	SER	0	0.085	0.048	55.567	-0.065	-0.065	0.000	0.000	0.000	0.000
292	B	293	GLN	0	0.005	-0.028	57.185	0.012	0.012	0.000	0.000	0.000	0.000
293	B	294	GLU	-1	-0.877	-0.932	57.803	5.549	5.549	0.000	0.000	0.000	0.000
294	B	295	THR	0	-0.015	-0.006	57.043	-0.050	-0.050	0.000	0.000	0.000	0.000
295	B	296	ILE	0	0.001	0.006	59.566	-0.063	-0.063	0.000	0.000	0.000	0.000
296	B	297	ASP	-1	-0.784	-0.822	62.165	4.952	4.952	0.000	0.000	0.000	0.000
297	B	298	ASN	0	-0.006	-0.013	60.711	-0.172	-0.172	0.000	0.000	0.000	0.000
298	B	299	TRP	0	0.015	-0.021	58.260	-0.100	-0.100	0.000	0.000	0.000	0.000
299	B	300	SER	0	-0.072	-0.101	63.745	-0.069	-0.069	0.000	0.000	0.000	0.000
300	B	301	VAL	0	-0.010	0.010	66.786	-0.092	-0.092	0.000	0.000	0.000	0.000
301	B	302	LEU	0	-0.003	0.008	64.608	-0.088	-0.088	0.000	0.000	0.000	0.000
302	B	303	TYR	0	0.034	-0.005	63.636	-0.062	-0.062	0.000	0.000	0.000	0.000
303	B	304	LYS	1	0.896	0.965	68.903	-4.425	-4.425	0.000	0.000	0.000	0.000
304	B	305	HIS	0	0.032	0.005	70.051	-0.126	-0.126	0.000	0.000	0.000	0.000
305	B	306	VAL	0	0.048	0.032	68.801	-0.066	-0.066	0.000	0.000	0.000	0.000
306	B	307	ARG	1	0.904	0.966	72.060	-4.456	-4.456	0.000	0.000	0.000	0.000
307	B	308	TYR	0	-0.052	-0.055	74.033	-0.055	-0.055	0.000	0.000	0.000	0.000
308	B	309	GLY	0	-0.003	0.017	75.802	-0.061	-0.061	0.000	0.000	0.000	0.000
309	B	310	ASN	0	-0.001	0.006	75.312	-0.075	-0.075	0.000	0.000	0.000	0.000
310	B	311	ILE	0	0.051	0.024	73.842	0.083	0.083	0.000	0.000	0.000	0.000
311	B	312	GLN	0	0.077	0.047	73.209	0.056	0.056	0.000	0.000	0.000	0.000
312	B	313	GLY	0	-0.022	-0.021	72.969	0.058	0.058	0.000	0.000	0.000	0.000
313	B	314	VAL	0	-0.006	-0.007	68.462	0.085	0.085	0.000	0.000	0.000	0.000
314	B	315	SER	0	0.009	0.012	68.520	0.098	0.098	0.000	0.000	0.000	0.000
315	B	316	LEU	0	0.000	-0.013	68.464	0.082	0.082	0.000	0.000	0.000	0.000
316	B	317	TRP	0	-0.029	0.002	61.781	0.074	0.074	0.000	0.000	0.000	0.000
317	B	318	LEU	0	-0.027	-0.025	63.828	0.099	0.099	0.000	0.000	0.000	0.000
318	B	319	ARG	1	0.968	0.992	63.691	-4.681	-4.681	0.000	0.000	0.000	0.000
319	B	320	GLN	0	-0.025	-0.010	64.020	0.099	0.099	0.000	0.000	0.000	0.000
320	B	321	ASN	0	-0.051	-0.007	60.442	0.160	0.160	0.000	0.000	0.000	0.000
321	B	322	GLU	-1	-0.769	-0.876	59.872	5.398	5.398	0.000	0.000	0.000	0.000
322	B	323	ARG	1	0.930	0.955	56.318	-5.598	-5.598	0.000	0.000	0.000	0.000
323	B	324	HIS	0	0.061	0.023	54.729	0.168	0.168	0.000	0.000	0.000	0.000
324	B	325	LEU	0	-0.036	-0.015	54.889	0.102	0.102	0.000	0.000	0.000	0.000
325	B	326	CYS	0	-0.036	-0.022	55.880	0.029	0.029	0.000	0.000	0.000	0.000
326	B	327	ALA	0	-0.009	0.008	51.246	0.078	0.078	0.000	0.000	0.000	0.000
327	B	328	ARG	1	0.897	0.965	50.601	-6.143	-6.143	0.000	0.000	0.000	0.000
328	B	329	GLN	0	0.013	0.004	51.581	0.056	0.056	0.000	0.000	0.000	0.000
329	B	330	LEU	0	-0.022	-0.029	55.014	-0.058	-0.058	0.000	0.000	0.000	0.000
330	B	331	LEU	0	-0.005	0.010	57.888	-0.088	-0.088	0.000	0.000	0.000	0.000
331	B	332	ILE	0	0.103	0.040	59.483	-0.090	-0.090	0.000	0.000	0.000	0.000
332	B	333	VAL	0	0.030	0.021	59.225	-0.101	-0.101	0.000	0.000	0.000	0.000
333	B	334	LEU	0	-0.013	-0.010	60.781	-0.093	-0.093	0.000	0.000	0.000	0.000
334	B	335	LEU	0	-0.008	-0.003	63.776	-0.088	-0.088	0.000	0.000	0.000	0.000
335	B	336	GLU	-1	-0.906	-0.955	65.252	4.919	4.919	0.000	0.000	0.000	0.000
336	B	337	LYS	1	0.851	0.918	63.051	-5.214	-5.214	0.000	0.000	0.000	0.000
337	B	338	LEU	0	-0.013	-0.001	65.561	-0.048	-0.048	0.000	0.000	0.000	0.000
338	B	339	PRO	0	-0.007	0.000	68.524	-0.080	-0.080	0.000	0.000	0.000	0.000
339	B	340	MET	0	0.081	0.050	71.528	-0.090	-0.090	0.000	0.000	0.000	0.000
340	B	341	VAL	0	0.007	0.016	69.562	-0.079	-0.079	0.000	0.000	0.000	0.000
341	B	342	THR	0	-0.027	-0.011	71.839	-0.050	-0.050	0.000	0.000	0.000	0.000
342	B	343	TYR	0	0.043	-0.007	74.244	-0.083	-0.083	0.000	0.000	0.000	0.000
343	B	344	ARG	1	0.873	0.963	75.355	-4.345	-4.345	0.000	0.000	0.000	0.000
344	B	345	ASN	0	-0.064	-0.049	73.899	-0.089	-0.089	0.000	0.000	0.000	0.000
345	B	346	LEU	0	0.023	0.027	78.058	-0.057	-0.057	0.000	0.000	0.000	0.000
346	B	347	ILE	0	0.078	0.030	80.279	-0.064	-0.064	0.000	0.000	0.000	0.000
347	B	348	LYS	1	0.902	0.964	79.194	-4.161	-4.161	0.000	0.000	0.000	0.000
348	B	349	THR	0	-0.089	-0.046	81.063	-0.049	-0.049	0.000	0.000	0.000	0.000
349	B	350	VAL	0	0.025	0.020	83.648	-0.047	-0.047	0.000	0.000	0.000	0.000
350	B	351	ILE	0	0.034	0.006	85.067	-0.053	-0.053	0.000	0.000	0.000	0.000
351	B	352	LYS	1	0.959	0.969	83.783	-3.905	-3.905	0.000	0.000	0.000	0.000
352	B	353	SER	0	0.040	0.051	87.601	-0.018	-0.018	0.000	0.000	0.000	0.000
353	B	354	TRP	0	0.002	0.006	89.877	-0.044	-0.044	0.000	0.000	0.000	0.000
354	B	355	THR	0	-0.065	-0.046	89.961	-0.043	-0.043	0.000	0.000	0.000	0.000
355	B	356	THR	0	-0.119	-0.061	88.663	-0.031	-0.031	0.000	0.000	0.000	0.000
356	B	357	GLU	-1	-0.913	-0.956	89.918	3.611	3.611	0.000	0.000	0.000	0.000
357	B	358	TRP	0	-0.028	-0.010	93.359	-0.039	-0.039	0.000	0.000	0.000	0.000
358	B	359	GLY	0	0.038	0.013	95.135	-0.037	-0.037	0.000	0.000	0.000	0.000
359	B	360	GLN	0	-0.039	-0.023	94.938	-0.043	-0.043	0.000	0.000	0.000	0.000
360	B	361	ASN	0	-0.009	-0.024	93.997	0.063	0.063	0.000	0.000	0.000	0.000
361	B	362	LYS	1	0.956	0.975	93.198	-3.303	-3.303	0.000	0.000	0.000	0.000
362	B	363	LEU	0	0.001	0.011	88.810	-0.026	-0.026	0.000	0.000	0.000	0.000
363	B	364	PRO	0	0.019	0.009	92.031	0.023	0.023	0.000	0.000	0.000	0.000
364	B	365	TYR	0	-0.006	-0.054	89.055	0.033	0.033	0.000	0.000	0.000	0.000
365	B	366	SER	0	0.062	0.020	89.704	0.041	0.041	0.000	0.000	0.000	0.000
366	B	367	LEU	0	-0.028	0.006	90.246	0.020	0.020	0.000	0.000	0.000	0.000
367	B	368	ILE	0	0.010	-0.001	85.268	0.032	0.032	0.000	0.000	0.000	0.000
368	B	369	GLU	-1	-0.808	-0.918	85.971	3.816	3.816	0.000	0.000	0.000	0.000
369	B	370	ARG	1	0.950	0.985	86.362	-3.496	-3.496	0.000	0.000	0.000	0.000
370	B	371	VAL	0	-0.035	-0.015	83.852	0.032	0.032	0.000	0.000	0.000	0.000
371	B	372	LEU	0	-0.026	-0.018	80.908	0.057	0.057	0.000	0.000	0.000	0.000
372	B	373	GLN	0	-0.018	-0.008	81.991	0.073	0.073	0.000	0.000	0.000	0.000
373	B	374	LEU	0	-0.059	-0.021	82.595	0.038	0.038	0.000	0.000	0.000	0.000
374	B	375	SER	0	-0.061	-0.039	78.780	0.062	0.062	0.000	0.000	0.000	0.000
375	B	376	ILE	0	-0.020	-0.019	77.438	0.073	0.073	0.000	0.000	0.000	0.000
376	B	377	GLY	0	-0.009	0.012	77.733	0.058	0.058	0.000	0.000	0.000	0.000
377	B	378	PRO	0	-0.063	-0.042	79.013	-0.008	-0.008	0.000	0.000	0.000	0.000
378	B	379	THR	0	0.000	-0.014	78.144	0.095	0.095	0.000	0.000	0.000	0.000
379	B	380	PHE	0	-0.025	-0.019	75.950	-0.020	-0.020	0.000	0.000	0.000	0.000
380	B	381	GLU	-1	-0.970	-0.983	77.875	4.007	4.007	0.000	0.000	0.000	0.000
381	B	382	ASP	-1	-0.870	-0.909	81.199	3.915	3.915	0.000	0.000	0.000	0.000
382	B	383	PRO	0	-0.015	-0.026	81.839	0.034	0.034	0.000	0.000	0.000	0.000
383	B	384	GLY	0	-0.009	-0.003	81.570	0.014	0.014	0.000	0.000	0.000	0.000
384	B	385	ALA	0	-0.026	0.007	77.617	0.062	0.062	0.000	0.000	0.000	0.000
385	B	386	GLN	0	-0.012	-0.018	74.785	0.023	0.023	0.000	0.000	0.000	0.000
386	B	387	GLU	-1	-0.949	-0.961	70.547	4.724	4.724	0.000	0.000	0.000	0.000
387	B	388	ILE	0	0.014	0.028	72.451	-0.036	-0.036	0.000	0.000	0.000	0.000
388	B	389	THR	0	0.020	0.009	68.254	0.098	0.098	0.000	0.000	0.000	0.000
389	B	390	ILE	0	0.008	-0.005	64.692	-0.058	-0.058	0.000	0.000	0.000	0.000
390	B	391	TYR	0	-0.067	-0.077	64.210	0.005	0.005	0.000	0.000	0.000	0.000
391	B	392	ASN	0	0.005	-0.013	70.727	-0.002	-0.002	0.000	0.000	0.000	0.000
392	B	393	GLY	0	0.037	0.032	72.863	-0.063	-0.063	0.000	0.000	0.000	0.000
393	B	394	ILE	0	-0.036	-0.009	69.081	-0.035	-0.035	0.000	0.000	0.000	0.000
394	B	395	HIS	0	0.020	0.011	71.760	-0.086	-0.086	0.000	0.000	0.000	0.000
395	B	396	SER	0	0.086	0.035	76.368	-0.036	-0.036	0.000	0.000	0.000	0.000
396	B	397	PRO	0	-0.007	-0.002	80.109	0.008	0.008	0.000	0.000	0.000	0.000
397	B	398	LYS	1	1.045	1.014	83.136	-3.915	-3.915	0.000	0.000	0.000	0.000
398	B	399	ASN	0	-0.041	-0.003	79.933	-0.078	-0.078	0.000	0.000	0.000	0.000
399	B	400	VAL	0	0.042	0.016	82.467	0.043	0.043	0.000	0.000	0.000	0.000
400	B	401	GLU	-1	-0.819	-0.902	83.963	3.762	3.762	0.000	0.000	0.000	0.000
401	B	402	ASN	0	0.017	0.012	78.712	0.040	0.040	0.000	0.000	0.000	0.000
402	B	403	VAL	0	0.048	0.030	78.585	0.040	0.040	0.000	0.000	0.000	0.000
403	B	404	LEU	0	-0.007	-0.014	80.002	0.029	0.029	0.000	0.000	0.000	0.000
404	B	405	VAL	0	0.053	0.033	80.324	0.017	0.017	0.000	0.000	0.000	0.000
405	B	406	THR	0	0.017	0.018	74.972	0.038	0.038	0.000	0.000	0.000	0.000
406	B	407	LEU	0	-0.023	-0.019	76.948	0.047	0.047	0.000	0.000	0.000	0.000
407	B	408	ILE	0	-0.063	-0.037	78.467	0.026	0.026	0.000	0.000	0.000	0.000
408	B	409	ASN	0	-0.066	-0.047	77.326	0.021	0.021	0.000	0.000	0.000	0.000
409	B	410	LEU	0	-0.015	-0.001	72.140	0.043	0.043	0.000	0.000	0.000	0.000
410	B	411	GLY	0	-0.017	0.009	74.876	0.039	0.039	0.000	0.000	0.000	0.000
411	B	412	LEU	0	-0.048	-0.031	73.460	0.004	0.004	0.000	0.000	0.000	0.000
412	B	413	LEU	0	-0.016	-0.010	77.542	-0.026	-0.026	0.000	0.000	0.000	0.000
413	B	414	ARG	1	0.887	0.954	80.149	-4.001	-4.001	0.000	0.000	0.000	0.000
414	B	415	ALA	0	0.000	-0.015	84.121	-0.037	-0.037	0.000	0.000	0.000	0.000
415	B	416	ASN	0	0.003	0.009	86.539	0.036	0.036	0.000	0.000	0.000	0.000
416	B	417	CYS	0	0.035	0.011	86.681	-0.016	-0.016	0.000	0.000	0.000	0.000
417	B	418	PHE	0	-0.004	-0.001	89.552	-0.011	-0.011	0.000	0.000	0.000	0.000
418	B	419	PRO	0	0.054	0.025	89.638	-0.031	-0.031	0.000	0.000	0.000	0.000
419	B	420	GLN	0	0.034	0.015	91.945	-0.024	-0.024	0.000	0.000	0.000	0.000
420	B	421	LEU	0	-0.046	-0.018	95.509	-0.027	-0.027	0.000	0.000	0.000	0.000
421	B	422	GLN	0	0.044	0.035	91.664	0.012	0.012	0.000	0.000	0.000	0.000
422	B	423	LEU	0	-0.013	-0.005	92.531	-0.001	-0.001	0.000	0.000	0.000	0.000
423	B	424	CYS	0	-0.001	0.009	87.134	0.013	0.013	0.000	0.000	0.000	0.000
424	B	425	VAL	0	-0.028	-0.008	90.387	-0.041	-0.041	0.000	0.000	0.000	0.000
425	B	426	VAL	0	0.034	0.011	87.532	0.052	0.052	0.000	0.000	0.000	0.000
426	B	427	LYS	1	0.899	0.947	89.474	-3.644	-3.644	0.000	0.000	0.000	0.000
427	B	428	LYS	1	0.966	0.979	91.240	-3.337	-3.337	0.000	0.000	0.000	0.000
428	B	429	THR	0	-0.083	-0.037	89.063	-0.030	-0.030	0.000	0.000	0.000	0.000
429	B	430	THR	0	0.089	0.038	91.277	0.010	0.010	0.000	0.000	0.000	0.000
430	B	431	MET	0	0.007	0.018	86.682	0.024	0.024	0.000	0.000	0.000	0.000
431	B	432	ILE	0	0.043	0.028	83.110	0.015	0.015	0.000	0.000	0.000	0.000
432	B	433	GLN	0	0.003	-0.011	81.301	0.020	0.020	0.000	0.000	0.000	0.000
433	B	434	GLU	-1	-0.859	-0.925	82.399	3.731	3.731	0.000	0.000	0.000	0.000
434	B	435	ILE	0	-0.001	-0.002	84.812	0.007	0.007	0.000	0.000	0.000	0.000
435	B	436	VAL	0	-0.007	-0.005	79.596	0.029	0.029	0.000	0.000	0.000	0.000
436	B	437	PRO	0	-0.010	0.001	77.993	0.018	0.018	0.000	0.000	0.000	0.000
437	B	438	PRO	0	-0.022	-0.018	74.669	0.025	0.025	0.000	0.000	0.000	0.000
438	B	439	VAL	0	0.047	0.018	71.412	0.016	0.016	0.000	0.000	0.000	0.000
439	B	440	ASN	0	-0.018	-0.012	66.487	0.008	0.008	0.000	0.000	0.000	0.000
440	B	441	GLU	-1	-0.890	-0.928	69.824	4.386	4.386	0.000	0.000	0.000	0.000
441	B	442	ARG	1	0.882	0.941	71.747	-4.251	-4.251	0.000	0.000	0.000	0.000
442	B	443	ILE	0	0.040	0.018	67.656	0.013	0.013	0.000	0.000	0.000	0.000
443	B	444	THR	0	-0.025	-0.034	66.076	0.021	0.021	0.000	0.000	0.000	0.000
444	B	445	LYS	1	0.920	0.970	68.139	-4.283	-4.283	0.000	0.000	0.000	0.000
445	B	446	MET	0	-0.064	-0.024	70.466	-0.009	-0.009	0.000	0.000	0.000	0.000
446	B	447	PHE	0	-0.052	-0.020	65.412	0.028	0.028	0.000	0.000	0.000	0.000
447	B	448	PRO	0	0.048	0.029	65.262	0.054	0.054	0.000	0.000	0.000	0.000
448	B	449	ALA	0	-0.063	-0.033	59.943	0.047	0.047	0.000	0.000	0.000	0.000
449	B	450	HIS	0	0.014	0.012	57.094	-0.067	-0.067	0.000	0.000	0.000	0.000
450	B	451	SER	0	0.016	0.009	55.881	-0.029	-0.029	0.000	0.000	0.000	0.000
451	B	452	HIS	0	0.045	0.019	56.275	0.058	0.058	0.000	0.000	0.000	0.000
452	B	453	VAL	0	-0.045	-0.032	52.780	0.143	0.143	0.000	0.000	0.000	0.000
453	B	454	LEU	0	0.002	0.003	50.723	-0.055	-0.055	0.000	0.000	0.000	0.000
454	B	455	TRP	0	0.035	0.043	44.610	0.032	0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ASP)