FMO DATABASE

FMODB ID: YYKJ2

Calculation Name: 5A97-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5A97

Chain ID: B

ChEMBL ID:

UniProt ID: P27318

Base Structure: X-ray

Registration Date: 2023-06-20

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	477
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9140791.079078
FMO2-HF: Nuclear repulsion	8952882.838177
FMO2-HF: Total energy	-187908.240901
FMO2-MP2: Total energy	-188454.737875

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:0:SER)

Summations of interaction energy for fragment #1(B:0:SER)

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.
-21.406	-18.317	10.48	-7.076	-6.495	-0.052

Interaction energy analysis for fragmet #1(B:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.006

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	2	GLU	-1	-0.790	-0.890	1.915	-24.621	-21.610	10.481	-7.050	-6.443	-0.052
4	B	3	ASN	0	-0.039	-0.039	4.353	-0.497	-0.419	-0.001	-0.026	-0.052	0.000
5	B	4	LYS	1	0.897	0.942	4.824	5.394	5.394	0.000	0.000	0.000	0.000
6	B	5	ILE	0	-0.032	0.005	9.245	0.098	0.098	0.000	0.000	0.000	0.000
7	B	6	VAL	0	-0.032	-0.022	10.377	0.143	0.143	0.000	0.000	0.000	0.000
8	B	7	ALA	0	-0.004	-0.006	12.966	0.025	0.025	0.000	0.000	0.000	0.000
9	B	8	SER	0	-0.050	-0.052	16.531	0.057	0.057	0.000	0.000	0.000	0.000
10	B	9	THR	0	0.010	-0.023	18.491	0.038	0.038	0.000	0.000	0.000	0.000
11	B	10	LYS	1	0.929	0.976	21.325	0.148	0.148	0.000	0.000	0.000	0.000
12	B	11	GLU	-1	-0.857	-0.941	23.706	-0.204	-0.204	0.000	0.000	0.000	0.000
13	B	12	GLU	-1	-0.750	-0.826	18.618	-0.306	-0.306	0.000	0.000	0.000	0.000
14	B	13	PHE	0	0.012	0.003	18.309	-0.048	-0.048	0.000	0.000	0.000	0.000
15	B	14	ASN	0	-0.024	-0.012	20.217	-0.029	-0.029	0.000	0.000	0.000	0.000
16	B	15	THR	0	-0.026	-0.005	20.934	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	16	TRP	0	0.039	0.024	14.066	0.029	0.029	0.000	0.000	0.000	0.000
18	B	17	TYR	0	0.015	-0.005	19.065	-0.021	-0.021	0.000	0.000	0.000	0.000
19	B	18	LYS	1	0.970	0.977	21.323	0.262	0.262	0.000	0.000	0.000	0.000
20	B	19	GLN	0	0.008	0.011	18.017	0.050	0.050	0.000	0.000	0.000	0.000
21	B	20	PHE	0	-0.016	-0.011	16.620	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	21	ALA	0	0.003	-0.026	20.289	0.004	0.004	0.000	0.000	0.000	0.000
23	B	22	GLU	-1	-0.915	-0.970	23.747	-0.344	-0.344	0.000	0.000	0.000	0.000
24	B	23	LYS	1	0.915	0.974	16.395	0.842	0.842	0.000	0.000	0.000	0.000
25	B	24	HIS	1	0.779	0.872	17.970	0.607	0.607	0.000	0.000	0.000	0.000
26	B	25	LYS	1	0.831	0.931	23.359	0.344	0.344	0.000	0.000	0.000	0.000
27	B	26	LEU	0	-0.020	0.007	23.088	0.014	0.014	0.000	0.000	0.000	0.000
28	B	27	ASN	0	0.021	-0.005	27.258	0.023	0.023	0.000	0.000	0.000	0.000
29	B	28	ASN	0	-0.010	0.002	30.722	0.000	0.000	0.000	0.000	0.000	0.000
30	B	29	LYS	1	0.955	0.998	32.766	0.158	0.158	0.000	0.000	0.000	0.000
31	B	30	TYR	0	0.067	0.003	34.277	0.016	0.016	0.000	0.000	0.000	0.000
32	B	31	THR	0	-0.039	-0.031	30.492	0.010	0.010	0.000	0.000	0.000	0.000
33	B	32	GLU	-1	-0.914	-0.964	32.741	-0.124	-0.124	0.000	0.000	0.000	0.000
34	B	33	SER	0	-0.074	-0.061	27.236	-0.007	-0.007	0.000	0.000	0.000	0.000
35	B	34	ALA	0	0.006	-0.005	27.570	0.001	0.001	0.000	0.000	0.000	0.000
36	B	35	SER	0	-0.015	0.001	26.158	-0.012	-0.012	0.000	0.000	0.000	0.000
37	B	36	PHE	0	0.060	0.013	20.604	-0.008	-0.008	0.000	0.000	0.000	0.000
38	B	37	CYS	0	-0.047	0.010	26.494	0.010	0.010	0.000	0.000	0.000	0.000
39	B	38	ALA	0	0.045	0.025	29.944	0.004	0.004	0.000	0.000	0.000	0.000
40	B	39	GLU	-1	-0.955	-0.986	32.093	-0.149	-0.149	0.000	0.000	0.000	0.000
41	B	40	ILE	0	-0.026	-0.016	33.767	-0.006	-0.006	0.000	0.000	0.000	0.000
42	B	41	PRO	0	0.019	0.019	32.416	0.006	0.006	0.000	0.000	0.000	0.000
43	B	42	GLN	0	0.013	0.001	35.174	0.010	0.010	0.000	0.000	0.000	0.000
44	B	43	LEU	0	-0.012	-0.019	34.006	0.000	0.000	0.000	0.000	0.000	0.000
45	B	44	ASP	-1	-0.827	-0.900	37.927	-0.070	-0.070	0.000	0.000	0.000	0.000
46	B	45	THR	0	-0.008	-0.005	37.405	0.007	0.007	0.000	0.000	0.000	0.000
47	B	46	TYR	0	-0.065	-0.051	32.667	0.006	0.006	0.000	0.000	0.000	0.000
48	B	47	LYS	1	0.824	0.911	38.417	0.059	0.059	0.000	0.000	0.000	0.000
49	B	48	TYR	0	-0.018	-0.029	41.539	0.005	0.005	0.000	0.000	0.000	0.000
50	B	49	LYS	1	0.837	0.908	37.536	0.066	0.066	0.000	0.000	0.000	0.000
51	B	50	MET	0	-0.064	-0.011	37.803	0.005	0.005	0.000	0.000	0.000	0.000
52	B	51	GLU	-1	-0.857	-0.926	41.311	-0.045	-0.045	0.000	0.000	0.000	0.000
53	B	52	LEU	0	-0.027	0.000	44.054	0.003	0.003	0.000	0.000	0.000	0.000
54	B	53	ALA	0	-0.043	-0.001	40.646	0.002	0.002	0.000	0.000	0.000	0.000
55	B	54	SER	0	0.037	0.007	42.517	0.002	0.002	0.000	0.000	0.000	0.000
56	B	55	THR	0	-0.025	-0.017	39.820	0.003	0.003	0.000	0.000	0.000	0.000
57	B	56	ASP	-1	-0.740	-0.871	38.736	-0.017	-0.017	0.000	0.000	0.000	0.000
58	B	57	ASN	0	-0.057	-0.030	33.898	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	58	GLU	-1	-0.812	-0.888	34.555	-0.059	-0.059	0.000	0.000	0.000	0.000
60	B	59	ARG	1	0.881	0.934	36.244	0.017	0.017	0.000	0.000	0.000	0.000
61	B	60	ASP	-1	-0.867	-0.917	32.752	-0.032	-0.032	0.000	0.000	0.000	0.000
62	B	61	ALA	0	-0.060	-0.009	31.604	-0.009	-0.009	0.000	0.000	0.000	0.000
63	B	62	ILE	0	-0.006	0.011	32.133	-0.013	-0.013	0.000	0.000	0.000	0.000
64	B	63	TYR	0	0.032	0.017	34.164	-0.008	-0.008	0.000	0.000	0.000	0.000
65	B	64	SER	0	-0.041	-0.048	28.772	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	65	SER	0	-0.015	-0.029	29.344	-0.017	-0.017	0.000	0.000	0.000	0.000
67	B	66	ALA	0	0.018	0.027	30.492	-0.012	-0.012	0.000	0.000	0.000	0.000
68	B	67	LEU	0	-0.011	-0.007	29.647	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	68	ILE	0	-0.049	-0.006	25.027	-0.014	-0.014	0.000	0.000	0.000	0.000
70	B	69	GLU	-1	-0.853	-0.906	27.651	-0.177	-0.177	0.000	0.000	0.000	0.000
71	B	70	ALA	0	-0.019	-0.005	30.009	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	71	THR	0	-0.058	-0.061	27.697	-0.007	-0.007	0.000	0.000	0.000	0.000
73	B	72	ARG	1	0.864	0.940	22.237	0.249	0.249	0.000	0.000	0.000	0.000
74	B	73	PHE	0	0.043	0.012	23.931	-0.028	-0.028	0.000	0.000	0.000	0.000
75	B	74	CYS	0	-0.057	-0.010	26.485	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	75	ALA	0	0.062	0.035	23.935	0.015	0.015	0.000	0.000	0.000	0.000
77	B	76	PRO	0	-0.022	-0.007	25.610	-0.015	-0.015	0.000	0.000	0.000	0.000
78	B	77	ILE	0	0.024	0.012	20.623	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	78	MET	0	0.016	0.018	21.501	-0.021	-0.021	0.000	0.000	0.000	0.000
80	B	79	GLU	-1	-0.779	-0.888	22.323	-0.218	-0.218	0.000	0.000	0.000	0.000
81	B	80	CYS	0	-0.024	-0.004	20.396	0.017	0.017	0.000	0.000	0.000	0.000
82	B	81	ALA	0	0.005	0.010	17.729	-0.009	-0.009	0.000	0.000	0.000	0.000
83	B	82	TRP	0	-0.050	-0.029	17.656	-0.014	-0.014	0.000	0.000	0.000	0.000
84	B	83	ALA	0	0.021	-0.003	19.328	0.020	0.020	0.000	0.000	0.000	0.000
85	B	84	SER	0	0.024	0.021	15.177	0.058	0.058	0.000	0.000	0.000	0.000
86	B	85	CYS	0	-0.064	0.005	14.291	-0.025	-0.025	0.000	0.000	0.000	0.000
87	B	86	THR	0	0.055	0.016	10.877	0.088	0.088	0.000	0.000	0.000	0.000
88	B	87	GLY	0	0.021	0.019	13.630	0.092	0.092	0.000	0.000	0.000	0.000
89	B	88	THR	0	-0.033	-0.031	17.154	0.055	0.055	0.000	0.000	0.000	0.000
90	B	89	VAL	0	-0.009	0.002	13.527	0.049	0.049	0.000	0.000	0.000	0.000
91	B	90	LYS	1	0.773	0.864	15.416	-0.013	-0.013	0.000	0.000	0.000	0.000
92	B	91	ARG	1	0.890	0.943	16.872	0.132	0.132	0.000	0.000	0.000	0.000
93	B	92	GLY	0	0.008	0.012	19.844	0.011	0.011	0.000	0.000	0.000	0.000
94	B	93	LEU	0	-0.005	-0.012	15.976	0.011	0.011	0.000	0.000	0.000	0.000
95	B	94	GLU	-1	-0.774	-0.868	19.242	0.114	0.114	0.000	0.000	0.000	0.000
96	B	95	TRP	0	-0.062	-0.037	21.605	0.006	0.006	0.000	0.000	0.000	0.000
97	B	96	PHE	0	0.032	0.001	23.246	-0.009	-0.009	0.000	0.000	0.000	0.000
98	B	97	ASP	-1	-0.863	-0.910	21.769	0.209	0.209	0.000	0.000	0.000	0.000
99	B	98	LYS	1	0.885	0.946	25.259	-0.076	-0.076	0.000	0.000	0.000	0.000
100	B	99	ASN	0	-0.040	-0.023	27.657	-0.010	-0.010	0.000	0.000	0.000	0.000
101	B	100	LYS	1	0.939	0.960	27.455	-0.145	-0.145	0.000	0.000	0.000	0.000
102	B	101	ASP	-1	-0.846	-0.915	30.136	0.104	0.104	0.000	0.000	0.000	0.000
103	B	102	SER	0	-0.025	0.011	33.054	-0.008	-0.008	0.000	0.000	0.000	0.000
104	B	103	ASP	-1	-0.850	-0.943	35.254	0.044	0.044	0.000	0.000	0.000	0.000
105	B	104	THR	0	-0.113	-0.058	34.824	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	105	VAL	0	0.028	0.025	30.117	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	106	LYS	1	0.943	0.967	33.444	-0.085	-0.085	0.000	0.000	0.000	0.000
108	B	107	VAL	0	0.003	-0.002	34.862	0.004	0.004	0.000	0.000	0.000	0.000
109	B	108	TRP	0	0.004	-0.012	29.632	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	109	ASP	-1	-0.758	-0.835	29.108	0.123	0.123	0.000	0.000	0.000	0.000
111	B	110	ALA	0	-0.008	-0.017	32.029	0.010	0.010	0.000	0.000	0.000	0.000
112	B	111	ASN	0	-0.076	-0.033	34.174	0.004	0.004	0.000	0.000	0.000	0.000
113	B	112	TYR	0	-0.018	-0.023	28.814	-0.004	-0.004	0.000	0.000	0.000	0.000
114	B	113	GLN	0	0.042	-0.002	30.106	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	114	LYS	1	0.848	0.925	34.215	-0.061	-0.061	0.000	0.000	0.000	0.000
116	B	115	LEU	0	-0.043	-0.020	35.048	-0.006	-0.006	0.000	0.000	0.000	0.000
117	B	116	ARG	1	0.856	0.916	30.934	-0.105	-0.105	0.000	0.000	0.000	0.000
118	B	117	THR	0	-0.018	-0.012	35.058	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	118	GLU	-1	-0.812	-0.880	38.684	0.049	0.049	0.000	0.000	0.000	0.000
120	B	119	THR	0	-0.032	-0.038	39.567	0.000	0.000	0.000	0.000	0.000	0.000
121	B	120	PRO	0	-0.055	-0.020	38.968	0.003	0.003	0.000	0.000	0.000	0.000
122	B	121	PRO	0	0.052	0.028	41.038	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	122	ALA	0	0.075	0.022	42.208	0.000	0.000	0.000	0.000	0.000	0.000
124	B	123	GLU	-1	-0.830	-0.930	42.771	0.017	0.017	0.000	0.000	0.000	0.000
125	B	124	ALA	0	0.019	0.011	38.583	0.001	0.001	0.000	0.000	0.000	0.000
126	B	125	LEU	0	-0.015	0.010	37.941	0.001	0.001	0.000	0.000	0.000	0.000
127	B	126	LEU	0	-0.031	-0.024	38.343	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	127	ALA	0	-0.026	0.001	37.515	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	128	TYR	0	0.044	0.005	30.476	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	129	GLN	0	-0.039	-0.034	33.943	-0.008	-0.008	0.000	0.000	0.000	0.000
131	B	130	LYS	1	0.935	0.963	35.415	-0.012	-0.012	0.000	0.000	0.000	0.000
132	B	131	ALA	0	-0.013	0.008	31.918	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	132	ALA	0	0.026	0.023	30.541	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	133	LEU	0	-0.050	-0.037	30.872	-0.009	-0.009	0.000	0.000	0.000	0.000
135	B	134	ASN	0	0.006	-0.005	32.452	-0.011	-0.011	0.000	0.000	0.000	0.000
136	B	135	TRP	0	0.021	0.030	22.540	-0.016	-0.016	0.000	0.000	0.000	0.000
137	B	136	ARG	1	0.769	0.838	27.767	0.057	0.057	0.000	0.000	0.000	0.000
138	B	137	LYS	1	0.802	0.899	28.717	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	138	ASP	-1	-0.804	-0.889	28.568	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	139	VAL	0	-0.042	-0.008	22.755	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	140	GLY	0	0.012	0.011	24.417	-0.017	-0.017	0.000	0.000	0.000	0.000
142	B	141	PHE	0	-0.022	-0.013	22.863	-0.017	-0.017	0.000	0.000	0.000	0.000
143	B	142	SER	0	-0.013	-0.015	26.026	-0.015	-0.015	0.000	0.000	0.000	0.000
144	B	143	ILE	0	0.028	0.006	24.002	0.000	0.000	0.000	0.000	0.000	0.000
145	B	144	GLY	0	0.045	0.008	28.117	-0.011	-0.011	0.000	0.000	0.000	0.000
146	B	145	GLU	-1	-0.903	-0.947	30.896	-0.101	-0.101	0.000	0.000	0.000	0.000
147	B	146	TYR	0	0.013	0.018	29.546	0.009	0.009	0.000	0.000	0.000	0.000
148	B	147	THR	0	0.031	0.025	25.932	0.000	0.000	0.000	0.000	0.000	0.000
149	B	148	SER	0	-0.044	-0.007	29.176	0.011	0.011	0.000	0.000	0.000	0.000
150	B	149	ILE	0	-0.019	-0.023	32.454	0.002	0.002	0.000	0.000	0.000	0.000
151	B	150	LEU	0	0.008	0.008	35.083	0.000	0.000	0.000	0.000	0.000	0.000
152	B	151	LYS	1	0.935	0.952	37.856	0.055	0.055	0.000	0.000	0.000	0.000
153	B	152	LYS	1	0.952	0.985	41.239	0.072	0.072	0.000	0.000	0.000	0.000
154	B	153	ALA	0	0.029	0.014	43.489	0.003	0.003	0.000	0.000	0.000	0.000
155	B	154	VAL	0	-0.008	0.011	44.400	-0.004	-0.004	0.000	0.000	0.000	0.000
156	B	155	ALA	0	-0.030	-0.007	46.234	0.002	0.002	0.000	0.000	0.000	0.000
157	B	156	ALA	0	0.061	0.023	48.226	0.002	0.002	0.000	0.000	0.000	0.000
158	B	157	GLU	-1	-0.905	-0.962	50.525	-0.046	-0.046	0.000	0.000	0.000	0.000
159	B	158	TYR	0	-0.024	-0.026	41.368	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	159	LYS	1	0.892	0.959	47.478	0.066	0.066	0.000	0.000	0.000	0.000
161	B	160	VAL	0	0.045	0.016	45.388	-0.005	-0.005	0.000	0.000	0.000	0.000
162	B	161	PRO	0	0.014	0.001	45.385	0.004	0.004	0.000	0.000	0.000	0.000
163	B	162	GLY	0	0.022	0.002	48.528	0.002	0.002	0.000	0.000	0.000	0.000
164	B	163	THR	0	0.024	-0.001	46.816	0.003	0.003	0.000	0.000	0.000	0.000
165	B	164	VAL	0	0.080	0.045	44.368	0.001	0.001	0.000	0.000	0.000	0.000
166	B	165	ILE	0	-0.048	-0.011	47.717	0.002	0.002	0.000	0.000	0.000	0.000
167	B	166	ASN	0	0.013	-0.006	50.191	0.003	0.003	0.000	0.000	0.000	0.000
168	B	167	ASN	0	0.052	0.043	45.265	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	168	ILE	0	0.029	0.006	43.786	0.001	0.001	0.000	0.000	0.000	0.000
170	B	169	LYS	1	0.906	0.954	47.313	0.046	0.046	0.000	0.000	0.000	0.000
171	B	170	GLU	-1	-0.823	-0.881	49.052	-0.038	-0.038	0.000	0.000	0.000	0.000
172	B	171	MET	0	0.003	0.023	41.446	0.001	0.001	0.000	0.000	0.000	0.000
173	B	172	LEU	0	0.022	0.008	46.893	0.002	0.002	0.000	0.000	0.000	0.000
174	B	173	SER	0	-0.006	0.004	48.365	0.004	0.004	0.000	0.000	0.000	0.000
175	B	174	ASP	-1	-0.781	-0.892	47.268	-0.021	-0.021	0.000	0.000	0.000	0.000
176	B	175	MET	0	-0.027	-0.010	43.868	0.001	0.001	0.000	0.000	0.000	0.000
177	B	176	ILE	0	-0.061	-0.029	47.323	0.003	0.003	0.000	0.000	0.000	0.000
178	B	177	ARG	1	0.860	0.928	50.752	0.026	0.026	0.000	0.000	0.000	0.000
179	B	178	ARG	1	0.823	0.907	44.055	0.025	0.025	0.000	0.000	0.000	0.000
180	B	179	ARG	1	0.901	0.946	47.681	0.021	0.021	0.000	0.000	0.000	0.000
181	B	180	ASN	0	-0.007	-0.023	49.279	0.002	0.002	0.000	0.000	0.000	0.000
182	B	181	ARG	1	0.978	1.002	48.572	0.013	0.013	0.000	0.000	0.000	0.000
183	B	182	ILE	0	-0.047	-0.007	45.469	0.002	0.002	0.000	0.000	0.000	0.000
184	B	183	ILE	0	-0.035	-0.022	49.688	0.002	0.002	0.000	0.000	0.000	0.000
185	B	184	ASN	0	-0.054	0.030	52.463	0.002	0.002	0.000	0.000	0.000	0.000
186	B	185	GLY	0	0.036	-0.002	54.838	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	186	GLY	0	0.004	-0.014	54.395	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	196	VAL	0	0.035	0.002	68.352	0.000	0.000	0.000	0.000	0.000	0.000
189	B	197	GLY	0	0.015	0.001	66.025	0.000	0.000	0.000	0.000	0.000	0.000
190	B	198	ARG	1	0.931	0.957	64.843	0.011	0.011	0.000	0.000	0.000	0.000
191	B	199	GLU	-1	-0.843	-0.919	66.050	-0.011	-0.011	0.000	0.000	0.000	0.000
192	B	200	HIS	0	0.061	0.028	66.079	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	201	LEU	0	-0.019	-0.005	60.544	0.000	0.000	0.000	0.000	0.000	0.000
194	B	202	ASP	-1	-0.793	-0.881	62.351	-0.018	-0.018	0.000	0.000	0.000	0.000
195	B	203	TRP	0	0.044	0.026	63.917	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	204	CYS	0	-0.042	-0.022	60.753	0.000	0.000	0.000	0.000	0.000	0.000
197	B	205	ARG	1	0.776	0.874	58.423	0.019	0.019	0.000	0.000	0.000	0.000
198	B	206	GLU	-1	-0.816	-0.897	60.010	-0.019	-0.019	0.000	0.000	0.000	0.000
199	B	207	PHE	0	-0.015	0.013	60.863	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	208	ALA	0	-0.027	-0.014	56.754	0.000	0.000	0.000	0.000	0.000	0.000
201	B	209	SER	0	-0.133	-0.081	57.343	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	210	GLY	0	0.057	0.025	58.536	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	211	LYS	1	0.835	0.924	60.240	0.020	0.020	0.000	0.000	0.000	0.000
204	B	212	PHE	0	0.038	-0.005	62.248	0.001	0.001	0.000	0.000	0.000	0.000
205	B	213	LEU	0	0.035	0.008	64.166	0.001	0.001	0.000	0.000	0.000	0.000
206	B	214	ASN	0	-0.011	0.001	66.302	0.001	0.001	0.000	0.000	0.000	0.000
207	B	215	ALA	0	-0.031	-0.012	65.434	0.001	0.001	0.000	0.000	0.000	0.000
208	B	216	PHE	0	-0.025	-0.015	67.478	0.001	0.001	0.000	0.000	0.000	0.000
209	B	217	ASN	0	-0.040	-0.016	70.759	0.001	0.001	0.000	0.000	0.000	0.000
210	B	218	PRO	0	0.017	0.019	68.883	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	219	PRO	0	0.031	0.023	69.461	0.001	0.001	0.000	0.000	0.000	0.000
212	B	220	TRP	0	-0.073	-0.034	65.119	0.000	0.000	0.000	0.000	0.000	0.000
213	B	221	GLY	0	0.005	0.007	72.521	0.001	0.001	0.000	0.000	0.000	0.000
214	B	222	GLU	-1	-0.803	-0.890	71.898	-0.003	-0.003	0.000	0.000	0.000	0.000
215	B	223	ILE	0	0.039	0.008	65.380	0.000	0.000	0.000	0.000	0.000	0.000
216	B	224	ASN	0	0.002	-0.011	66.067	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	225	LYS	1	0.815	0.916	67.507	0.004	0.004	0.000	0.000	0.000	0.000
218	B	226	ALA	0	0.021	0.019	67.378	0.000	0.000	0.000	0.000	0.000	0.000
219	B	227	GLY	0	0.022	0.003	67.259	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	228	LYS	1	0.938	0.944	68.728	0.000	0.000	0.000	0.000	0.000	0.000
221	B	229	SER	0	-0.003	0.008	63.881	0.001	0.001	0.000	0.000	0.000	0.000
222	B	230	GLY	0	0.048	0.036	65.651	0.001	0.001	0.000	0.000	0.000	0.000
223	B	231	TYR	0	0.000	-0.001	59.384	0.000	0.000	0.000	0.000	0.000	0.000
224	B	232	PRO	0	0.063	0.019	62.374	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	233	LEU	0	0.002	0.006	63.254	0.000	0.000	0.000	0.000	0.000	0.000
226	B	234	LEU	0	0.077	0.042	61.233	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	235	ALA	0	-0.007	-0.002	59.230	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	236	THR	0	-0.018	-0.026	58.604	0.000	0.000	0.000	0.000	0.000	0.000
229	B	237	GLY	0	-0.008	-0.002	59.751	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	238	LEU	0	-0.005	-0.015	56.475	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	239	ALA	0	0.009	0.006	54.945	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	240	LYS	1	0.905	0.945	54.913	0.007	0.007	0.000	0.000	0.000	0.000
233	B	241	LEU	0	0.020	0.008	56.236	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	242	VAL	0	-0.064	-0.024	50.090	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	243	GLU	-1	-0.908	-0.942	51.302	-0.008	-0.008	0.000	0.000	0.000	0.000
236	B	244	LEU	0	-0.032	0.004	52.371	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	245	GLU	-1	-0.825	-0.915	52.634	-0.023	-0.023	0.000	0.000	0.000	0.000
238	B	246	GLY	0	0.034	0.029	49.001	-0.003	-0.003	0.000	0.000	0.000	0.000
239	B	247	LYS	1	0.896	0.916	42.610	0.022	0.022	0.000	0.000	0.000	0.000
240	B	248	ASP	-1	-0.805	-0.900	48.028	-0.029	-0.029	0.000	0.000	0.000	0.000
241	B	249	VAL	0	0.040	0.024	49.257	0.000	0.000	0.000	0.000	0.000	0.000
242	B	250	MET	0	0.037	0.025	50.431	0.001	0.001	0.000	0.000	0.000	0.000
243	B	251	ASP	-1	-0.906	-0.931	47.011	-0.018	-0.018	0.000	0.000	0.000	0.000
244	B	252	LYS	1	0.861	0.926	50.529	0.029	0.029	0.000	0.000	0.000	0.000
245	B	253	ALA	0	0.063	0.033	53.533	0.000	0.000	0.000	0.000	0.000	0.000
246	B	254	LYS	1	0.837	0.919	48.775	0.015	0.015	0.000	0.000	0.000	0.000
247	B	255	ALA	0	-0.023	-0.013	53.037	0.001	0.001	0.000	0.000	0.000	0.000
248	B	256	SER	0	0.018	-0.007	54.791	0.000	0.000	0.000	0.000	0.000	0.000
249	B	257	ILE	0	-0.006	-0.003	57.041	0.001	0.001	0.000	0.000	0.000	0.000
250	B	258	ALA	0	-0.018	-0.004	55.757	0.001	0.001	0.000	0.000	0.000	0.000
251	B	259	GLN	0	0.004	0.000	57.889	0.000	0.000	0.000	0.000	0.000	0.000
252	B	260	LEU	0	0.003	0.015	60.247	0.000	0.000	0.000	0.000	0.000	0.000
253	B	261	GLU	-1	-0.816	-0.896	60.204	-0.005	-0.005	0.000	0.000	0.000	0.000
254	B	262	GLY	0	-0.028	-0.016	61.276	0.000	0.000	0.000	0.000	0.000	0.000
255	B	263	TRP	0	0.046	0.018	62.347	0.000	0.000	0.000	0.000	0.000	0.000
256	B	264	VAL	0	0.022	0.006	65.609	0.000	0.000	0.000	0.000	0.000	0.000
257	B	265	LYS	1	0.845	0.908	61.300	0.007	0.007	0.000	0.000	0.000	0.000
258	B	266	GLU	-1	-0.951	-0.961	65.928	-0.014	-0.014	0.000	0.000	0.000	0.000
259	B	267	ASN	0	-0.086	-0.047	67.530	0.000	0.000	0.000	0.000	0.000	0.000
260	B	268	LYS	1	0.955	0.975	68.269	0.009	0.009	0.000	0.000	0.000	0.000
261	B	269	ASP	-1	-0.900	-0.949	71.532	-0.008	-0.008	0.000	0.000	0.000	0.000
262	B	270	GLN	0	-0.068	-0.027	74.144	0.000	0.000	0.000	0.000	0.000	0.000
263	B	271	VAL	0	-0.062	-0.025	70.928	0.000	0.000	0.000	0.000	0.000	0.000
264	B	272	ASP	-1	-0.777	-0.863	74.425	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	273	GLN	0	0.051	-0.006	70.497	0.000	0.000	0.000	0.000	0.000	0.000
266	B	274	ASP	-1	-0.881	-0.919	70.592	0.000	0.000	0.000	0.000	0.000	0.000
267	B	275	LYS	1	0.860	0.898	71.038	0.003	0.003	0.000	0.000	0.000	0.000
268	B	276	ALA	0	-0.021	-0.002	69.079	0.000	0.000	0.000	0.000	0.000	0.000
269	B	277	GLU	-1	-0.868	-0.929	65.708	0.000	0.000	0.000	0.000	0.000	0.000
270	B	278	ASP	-1	-0.868	-0.940	66.230	0.002	0.002	0.000	0.000	0.000	0.000
271	B	279	LEU	0	-0.041	-0.007	66.505	0.000	0.000	0.000	0.000	0.000	0.000
272	B	280	LEU	0	-0.006	-0.016	62.451	0.000	0.000	0.000	0.000	0.000	0.000
273	B	281	LYS	1	0.781	0.882	62.217	-0.002	-0.002	0.000	0.000	0.000	0.000
274	B	282	GLY	0	0.074	0.048	62.552	0.001	0.001	0.000	0.000	0.000	0.000
275	B	283	VAL	0	0.001	0.001	60.562	0.000	0.000	0.000	0.000	0.000	0.000
276	B	284	ARG	1	0.843	0.900	57.918	0.003	0.003	0.000	0.000	0.000	0.000
277	B	285	GLU	-1	-0.938	-0.961	57.972	0.005	0.005	0.000	0.000	0.000	0.000
278	B	286	SER	0	-0.016	-0.005	59.170	0.001	0.001	0.000	0.000	0.000	0.000
279	B	287	TYR	0	-0.058	-0.049	51.817	0.000	0.000	0.000	0.000	0.000	0.000
280	B	288	LYS	1	0.958	0.962	53.885	-0.006	-0.006	0.000	0.000	0.000	0.000
281	B	289	THR	0	-0.009	-0.006	54.566	0.002	0.002	0.000	0.000	0.000	0.000
282	B	290	ALA	0	0.015	0.012	55.741	0.001	0.001	0.000	0.000	0.000	0.000
283	B	291	LEU	0	-0.053	-0.022	49.665	0.000	0.000	0.000	0.000	0.000	0.000
284	B	292	ALA	0	-0.030	-0.010	51.174	0.001	0.001	0.000	0.000	0.000	0.000
285	B	293	LEU	0	0.033	0.015	52.404	0.001	0.001	0.000	0.000	0.000	0.000
286	B	294	ALA	0	0.001	0.003	50.501	0.000	0.000	0.000	0.000	0.000	0.000
287	B	295	LYS	1	0.815	0.899	46.590	-0.014	-0.014	0.000	0.000	0.000	0.000
288	B	296	GLN	0	-0.007	0.004	48.220	0.000	0.000	0.000	0.000	0.000	0.000
289	B	297	SER	0	-0.019	0.003	50.133	0.000	0.000	0.000	0.000	0.000	0.000
290	B	298	ASN	0	0.073	0.015	48.142	0.003	0.003	0.000	0.000	0.000	0.000
291	B	299	ALA	0	0.010	0.004	46.833	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	300	PHE	0	-0.014	-0.005	43.165	-0.003	-0.003	0.000	0.000	0.000	0.000
293	B	301	ARG	1	0.854	0.910	43.841	-0.015	-0.015	0.000	0.000	0.000	0.000
294	B	302	ALA	0	0.009	0.023	42.312	0.001	0.001	0.000	0.000	0.000	0.000
295	B	303	GLN	0	-0.040	-0.025	41.041	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	304	GLY	0	-0.040	-0.035	40.299	-0.003	-0.003	0.000	0.000	0.000	0.000
297	B	305	ALA	0	0.020	0.019	37.850	0.003	0.003	0.000	0.000	0.000	0.000
298	B	306	GLN	0	-0.021	-0.006	35.723	-0.005	-0.005	0.000	0.000	0.000	0.000
299	B	307	ILE	0	0.006	-0.001	30.148	0.003	0.003	0.000	0.000	0.000	0.000
300	B	308	ASP	-1	-0.773	-0.838	29.424	-0.054	-0.054	0.000	0.000	0.000	0.000
301	B	309	THR	0	-0.012	-0.037	26.134	0.006	0.006	0.000	0.000	0.000	0.000
302	B	310	VAL	0	0.019	0.025	23.062	0.008	0.008	0.000	0.000	0.000	0.000
303	B	311	PHE	0	0.013	0.020	24.348	0.012	0.012	0.000	0.000	0.000	0.000
304	B	312	SER	0	0.030	-0.002	25.776	0.015	0.015	0.000	0.000	0.000	0.000
305	B	313	SER	0	-0.026	-0.017	22.144	0.016	0.016	0.000	0.000	0.000	0.000
306	B	314	TYR	0	-0.011	-0.036	18.157	0.028	0.028	0.000	0.000	0.000	0.000
307	B	315	TYR	0	-0.044	-0.044	21.821	0.030	0.030	0.000	0.000	0.000	0.000
308	B	316	TRP	0	-0.023	-0.033	23.170	0.017	0.017	0.000	0.000	0.000	0.000
309	B	317	LEU	0	-0.028	-0.003	16.501	0.030	0.030	0.000	0.000	0.000	0.000
310	B	318	TRP	0	-0.021	-0.026	19.348	0.041	0.041	0.000	0.000	0.000	0.000
311	B	319	LYS	1	0.825	0.912	21.110	-0.109	-0.109	0.000	0.000	0.000	0.000
312	B	320	ALA	0	-0.045	-0.020	19.580	0.014	0.014	0.000	0.000	0.000	0.000
313	B	321	GLY	0	-0.064	-0.027	19.156	0.040	0.040	0.000	0.000	0.000	0.000
314	B	322	VAL	0	-0.039	-0.012	14.011	0.078	0.078	0.000	0.000	0.000	0.000
315	B	323	THR	0	0.024	0.008	12.731	-0.009	-0.009	0.000	0.000	0.000	0.000
316	B	324	PRO	0	0.072	0.003	12.014	0.021	0.021	0.000	0.000	0.000	0.000
317	B	325	VAL	0	0.002	0.007	7.177	-0.075	-0.075	0.000	0.000	0.000	0.000
318	B	326	THR	0	0.028	0.013	7.876	0.292	0.292	0.000	0.000	0.000	0.000
319	B	327	PHE	0	0.015	0.031	10.364	-0.125	-0.125	0.000	0.000	0.000	0.000
320	B	328	PRO	0	0.030	0.010	7.136	-0.199	-0.199	0.000	0.000	0.000	0.000
321	B	329	SER	0	-0.008	-0.006	8.235	-0.219	-0.219	0.000	0.000	0.000	0.000
322	B	330	VAL	0	-0.005	0.002	9.659	-0.104	-0.104	0.000	0.000	0.000	0.000
323	B	331	SER	0	0.015	0.000	12.309	-0.111	-0.111	0.000	0.000	0.000	0.000
324	B	332	GLN	0	0.018	0.022	9.187	-0.308	-0.308	0.000	0.000	0.000	0.000
325	B	333	PHE	0	0.000	-0.013	12.005	0.002	0.002	0.000	0.000	0.000	0.000
326	B	334	LEU	0	-0.016	-0.013	14.416	0.000	0.000	0.000	0.000	0.000	0.000
327	B	335	PHE	0	0.034	0.027	13.902	0.006	0.006	0.000	0.000	0.000	0.000
328	B	336	GLU	-1	-0.819	-0.889	13.533	-0.513	-0.513	0.000	0.000	0.000	0.000
329	B	337	LEU	0	-0.095	-0.060	16.433	0.039	0.039	0.000	0.000	0.000	0.000
330	B	338	GLY	0	0.048	0.030	19.479	0.022	0.022	0.000	0.000	0.000	0.000
331	B	339	LYS	1	0.820	0.927	15.616	0.496	0.496	0.000	0.000	0.000	0.000
332	B	340	ASN	0	-0.039	-0.015	20.280	0.044	0.044	0.000	0.000	0.000	0.000
333	B	341	PRO	0	0.098	0.039	22.793	0.008	0.008	0.000	0.000	0.000	0.000
334	B	342	LYS	1	0.824	0.935	20.365	0.093	0.093	0.000	0.000	0.000	0.000
335	B	343	GLY	0	0.100	0.054	25.856	0.001	0.001	0.000	0.000	0.000	0.000
336	B	344	GLN	0	0.068	0.000	26.979	0.012	0.012	0.000	0.000	0.000	0.000
337	B	345	LYS	1	1.033	1.012	27.423	-0.047	-0.047	0.000	0.000	0.000	0.000
338	B	346	LYS	1	0.937	0.963	24.384	0.035	0.035	0.000	0.000	0.000	0.000
339	B	347	MET	0	0.006	0.015	22.318	0.004	0.004	0.000	0.000	0.000	0.000
340	B	348	GLN	0	0.028	0.013	22.577	0.006	0.006	0.000	0.000	0.000	0.000
341	B	349	LYS	1	0.954	0.989	23.912	-0.041	-0.041	0.000	0.000	0.000	0.000
342	B	350	ALA	0	-0.009	0.004	19.191	0.020	0.020	0.000	0.000	0.000	0.000
343	B	351	LEU	0	-0.016	-0.003	18.502	0.020	0.020	0.000	0.000	0.000	0.000
344	B	352	ILE	0	-0.017	-0.008	19.431	0.035	0.035	0.000	0.000	0.000	0.000
345	B	353	ASN	0	-0.043	-0.025	19.542	0.031	0.031	0.000	0.000	0.000	0.000
346	B	354	THR	0	-0.041	-0.007	13.924	0.043	0.043	0.000	0.000	0.000	0.000
347	B	355	PRO	0	0.053	0.028	12.430	0.009	0.009	0.000	0.000	0.000	0.000
348	B	356	LEU	0	-0.043	-0.009	9.240	0.097	0.097	0.000	0.000	0.000	0.000
349	B	357	LYS	1	1.009	0.982	13.264	-0.794	-0.794	0.000	0.000	0.000	0.000
350	B	358	TRP	0	0.013	-0.005	11.755	-0.103	-0.103	0.000	0.000	0.000	0.000
351	B	359	GLY	0	0.029	0.031	16.280	-0.059	-0.059	0.000	0.000	0.000	0.000
352	B	360	LYS	1	0.932	0.940	17.942	-0.286	-0.286	0.000	0.000	0.000	0.000
353	B	361	ARG	1	0.930	0.964	19.669	-0.338	-0.338	0.000	0.000	0.000	0.000
354	B	362	LEU	0	0.005	0.001	19.143	-0.026	-0.026	0.000	0.000	0.000	0.000
355	B	363	ILE	0	-0.013	-0.013	21.813	-0.028	-0.028	0.000	0.000	0.000	0.000
356	B	364	GLU	-1	-0.870	-0.926	24.192	0.215	0.215	0.000	0.000	0.000	0.000
357	B	365	LEU	0	-0.046	-0.004	23.515	-0.009	-0.009	0.000	0.000	0.000	0.000
358	B	366	PHE	0	-0.040	-0.002	24.215	-0.018	-0.018	0.000	0.000	0.000	0.000
359	B	367	ALA	0	0.008	0.005	28.766	0.006	0.006	0.000	0.000	0.000	0.000
360	B	368	ASP	-1	-0.828	-0.888	32.545	0.068	0.068	0.000	0.000	0.000	0.000
361	B	369	ASN	0	-0.059	-0.050	33.156	-0.002	-0.002	0.000	0.000	0.000	0.000
362	B	370	ASP	-1	-0.910	-0.953	35.882	0.042	0.042	0.000	0.000	0.000	0.000
363	B	371	PHE	0	-0.027	-0.016	37.154	0.000	0.000	0.000	0.000	0.000	0.000
364	B	372	THR	0	0.039	0.020	39.134	-0.003	-0.003	0.000	0.000	0.000	0.000
365	B	373	GLU	-1	-0.827	-0.878	42.540	0.016	0.016	0.000	0.000	0.000	0.000
366	B	374	ASN	0	0.050	0.033	41.869	-0.001	-0.001	0.000	0.000	0.000	0.000
367	B	375	ARG	1	0.904	0.927	34.804	-0.025	-0.025	0.000	0.000	0.000	0.000
368	B	376	ILE	0	-0.069	-0.025	38.145	0.000	0.000	0.000	0.000	0.000	0.000
369	B	377	TYR	0	-0.014	-0.019	40.133	-0.002	-0.002	0.000	0.000	0.000	0.000
370	B	378	MET	0	-0.046	0.008	34.609	0.003	0.003	0.000	0.000	0.000	0.000
371	B	379	HIS	0	0.076	0.038	34.051	-0.004	-0.004	0.000	0.000	0.000	0.000
372	B	380	PRO	0	0.000	0.019	32.953	0.004	0.004	0.000	0.000	0.000	0.000
373	B	381	CYS	0	-0.027	0.008	30.206	-0.001	-0.001	0.000	0.000	0.000	0.000
374	B	382	VAL	0	0.046	0.036	29.523	0.011	0.011	0.000	0.000	0.000	0.000
375	B	383	LEU	0	-0.009	0.011	23.871	-0.014	-0.014	0.000	0.000	0.000	0.000
376	B	384	THR	0	0.049	0.003	28.298	-0.001	-0.001	0.000	0.000	0.000	0.000
377	B	385	SER	0	0.043	0.001	27.196	0.001	0.001	0.000	0.000	0.000	0.000
378	B	386	GLY	0	0.055	0.031	27.426	-0.010	-0.010	0.000	0.000	0.000	0.000
379	B	387	ARG	1	0.830	0.904	28.597	-0.027	-0.027	0.000	0.000	0.000	0.000
380	B	388	MET	0	0.043	0.026	20.680	0.005	0.005	0.000	0.000	0.000	0.000
381	B	389	SER	0	-0.033	-0.020	23.713	-0.015	-0.015	0.000	0.000	0.000	0.000
382	B	390	GLU	-1	-0.814	-0.874	25.628	-0.067	-0.067	0.000	0.000	0.000	0.000
383	B	391	LEU	0	0.041	0.022	20.310	-0.014	-0.014	0.000	0.000	0.000	0.000
384	B	392	GLY	0	-0.010	0.005	20.804	-0.022	-0.022	0.000	0.000	0.000	0.000
385	B	393	ILE	0	-0.014	-0.005	21.167	-0.034	-0.034	0.000	0.000	0.000	0.000
386	B	394	SER	0	-0.057	-0.043	21.557	-0.024	-0.024	0.000	0.000	0.000	0.000
387	B	395	PHE	0	-0.015	-0.028	16.517	-0.006	-0.006	0.000	0.000	0.000	0.000
388	B	396	GLY	0	0.022	0.020	16.517	-0.042	-0.042	0.000	0.000	0.000	0.000
389	B	397	ALA	0	0.000	-0.005	18.323	-0.030	-0.030	0.000	0.000	0.000	0.000
390	B	398	VAL	0	-0.018	-0.017	15.369	-0.030	-0.030	0.000	0.000	0.000	0.000
391	B	399	PRO	0	-0.002	0.032	12.056	0.057	0.057	0.000	0.000	0.000	0.000
392	B	400	VAL	0	0.021	-0.010	9.618	-0.151	-0.151	0.000	0.000	0.000	0.000
393	B	401	THR	0	-0.030	-0.015	6.651	-0.056	-0.056	0.000	0.000	0.000	0.000
394	B	402	SER	0	-0.034	-0.041	7.889	-0.830	-0.830	0.000	0.000	0.000	0.000
395	B	403	PRO	0	0.053	0.026	10.377	0.247	0.247	0.000	0.000	0.000	0.000
396	B	404	ASP	-1	-0.807	-0.886	13.724	-0.783	-0.783	0.000	0.000	0.000	0.000
397	B	405	ASP	-1	-0.790	-0.871	12.180	-1.001	-1.001	0.000	0.000	0.000	0.000
398	B	406	ALA	0	-0.025	-0.019	15.344	0.097	0.097	0.000	0.000	0.000	0.000
399	B	407	ALA	0	-0.041	-0.018	18.065	0.064	0.064	0.000	0.000	0.000	0.000
400	B	408	GLN	0	-0.036	-0.023	15.024	0.114	0.114	0.000	0.000	0.000	0.000
401	B	409	GLY	0	0.020	0.033	20.253	0.051	0.051	0.000	0.000	0.000	0.000
402	B	410	SER	0	-0.087	-0.068	19.164	0.010	0.010	0.000	0.000	0.000	0.000
403	B	411	GLY	0	-0.001	0.008	21.412	0.005	0.005	0.000	0.000	0.000	0.000
404	B	412	HIS	0	0.011	0.001	20.425	0.044	0.044	0.000	0.000	0.000	0.000
405	B	413	THR	0	0.048	0.012	25.733	-0.004	-0.004	0.000	0.000	0.000	0.000
406	B	414	LYS	1	0.843	0.898	27.962	0.058	0.058	0.000	0.000	0.000	0.000
407	B	415	ALA	0	0.015	0.010	26.780	0.000	0.000	0.000	0.000	0.000	0.000
408	B	416	VAL	0	0.043	0.027	28.787	-0.005	-0.005	0.000	0.000	0.000	0.000
409	B	417	LEU	0	-0.047	-0.027	31.875	0.004	0.004	0.000	0.000	0.000	0.000
410	B	418	ASN	0	-0.029	-0.007	29.010	0.008	0.008	0.000	0.000	0.000	0.000
411	B	419	TYR	0	-0.015	-0.006	31.707	-0.008	-0.008	0.000	0.000	0.000	0.000
412	B	420	LYS	1	0.868	0.952	34.573	0.155	0.155	0.000	0.000	0.000	0.000
413	B	421	THR	0	0.020	-0.009	37.394	0.005	0.005	0.000	0.000	0.000	0.000
414	B	422	LYS	1	0.803	0.908	40.495	0.118	0.118	0.000	0.000	0.000	0.000
415	B	423	THR	0	0.032	-0.015	42.910	-0.002	-0.002	0.000	0.000	0.000	0.000
416	B	424	GLU	-1	-0.845	-0.910	41.958	-0.111	-0.111	0.000	0.000	0.000	0.000
417	B	425	VAL	0	-0.023	-0.006	39.362	-0.002	-0.002	0.000	0.000	0.000	0.000
418	B	426	GLY	0	0.044	0.023	41.601	-0.003	-0.003	0.000	0.000	0.000	0.000
419	B	427	ASN	0	-0.046	-0.022	41.714	-0.001	-0.001	0.000	0.000	0.000	0.000
420	B	428	PRO	0	0.080	0.042	37.118	0.004	0.004	0.000	0.000	0.000	0.000
421	B	429	CYS	0	-0.031	-0.001	36.175	0.005	0.005	0.000	0.000	0.000	0.000
422	B	430	ALA	0	0.041	0.012	38.143	0.004	0.004	0.000	0.000	0.000	0.000
423	B	431	CYS	0	-0.036	-0.015	40.517	0.006	0.006	0.000	0.000	0.000	0.000
424	B	432	ILE	0	0.012	0.001	34.425	0.003	0.003	0.000	0.000	0.000	0.000
425	B	433	ILE	0	-0.052	-0.029	37.412	0.004	0.004	0.000	0.000	0.000	0.000
426	B	434	SER	0	-0.017	-0.025	38.963	0.005	0.005	0.000	0.000	0.000	0.000
427	B	435	SER	0	0.036	0.021	38.961	0.003	0.003	0.000	0.000	0.000	0.000
428	B	436	LEU	0	-0.018	-0.021	34.135	0.003	0.003	0.000	0.000	0.000	0.000
429	B	437	PHE	0	0.001	-0.004	38.173	0.004	0.004	0.000	0.000	0.000	0.000
430	B	438	GLU	-1	-0.861	-0.941	41.231	-0.049	-0.049	0.000	0.000	0.000	0.000
431	B	439	ILE	0	-0.014	-0.002	37.200	0.003	0.003	0.000	0.000	0.000	0.000
432	B	440	GLN	0	0.003	-0.004	37.855	0.000	0.000	0.000	0.000	0.000	0.000
433	B	441	LYS	1	0.888	0.929	40.288	0.047	0.047	0.000	0.000	0.000	0.000
434	B	442	ALA	0	-0.016	0.011	42.754	0.003	0.003	0.000	0.000	0.000	0.000
435	B	443	GLY	0	-0.030	-0.016	41.008	0.002	0.002	0.000	0.000	0.000	0.000
436	B	444	TYR	0	-0.116	-0.095	35.916	0.000	0.000	0.000	0.000	0.000	0.000
437	B	445	ASP	-1	-0.818	-0.880	42.383	-0.014	-0.014	0.000	0.000	0.000	0.000
438	B	446	ILE	0	0.018	-0.011	42.862	0.002	0.002	0.000	0.000	0.000	0.000
439	B	447	GLU	-1	-0.957	-0.977	44.503	-0.017	-0.017	0.000	0.000	0.000	0.000
440	B	448	SER	0	-0.016	-0.020	45.302	0.003	0.003	0.000	0.000	0.000	0.000
441	B	449	MET	0	-0.099	-0.029	39.858	0.002	0.002	0.000	0.000	0.000	0.000
442	B	450	ASP	-1	-0.809	-0.897	40.043	0.003	0.003	0.000	0.000	0.000	0.000
443	B	451	ILE	0	-0.088	-0.061	36.757	-0.003	-0.003	0.000	0.000	0.000	0.000
444	B	452	VAL	0	0.065	0.056	38.584	-0.001	-0.001	0.000	0.000	0.000	0.000
445	B	453	ALA	0	-0.019	-0.022	34.533	-0.003	-0.003	0.000	0.000	0.000	0.000
446	B	454	SER	0	0.040	0.003	36.500	-0.003	-0.003	0.000	0.000	0.000	0.000
447	B	455	GLU	-1	-0.787	-0.915	38.365	-0.037	-0.037	0.000	0.000	0.000	0.000
448	B	456	HIS	0	0.022	0.011	34.594	-0.003	-0.003	0.000	0.000	0.000	0.000
449	B	457	LEU	0	-0.033	-0.019	32.955	-0.002	-0.002	0.000	0.000	0.000	0.000
450	B	458	LEU	0	0.048	0.026	36.997	-0.004	-0.004	0.000	0.000	0.000	0.000
451	B	459	HIS	0	0.010	0.008	39.797	-0.001	-0.001	0.000	0.000	0.000	0.000
452	B	460	GLN	0	-0.040	-0.041	34.137	-0.002	-0.002	0.000	0.000	0.000	0.000
453	B	461	SER	0	0.036	0.026	38.446	-0.002	-0.002	0.000	0.000	0.000	0.000
454	B	462	LEU	0	-0.031	-0.016	39.586	-0.001	-0.001	0.000	0.000	0.000	0.000
455	B	463	VAL	0	-0.025	-0.015	39.747	0.001	0.001	0.000	0.000	0.000	0.000
456	B	464	GLY	0	-0.028	-0.005	40.454	0.001	0.001	0.000	0.000	0.000	0.000
457	B	465	LYS	1	0.765	0.890	31.449	0.075	0.075	0.000	0.000	0.000	0.000
458	B	466	ARG	1	0.891	0.949	34.955	0.088	0.088	0.000	0.000	0.000	0.000
459	B	467	SER	0	0.052	0.029	29.179	-0.013	-0.013	0.000	0.000	0.000	0.000
460	B	468	PRO	0	0.031	0.018	27.068	0.015	0.015	0.000	0.000	0.000	0.000
461	B	469	PHE	0	0.031	0.010	22.814	0.017	0.017	0.000	0.000	0.000	0.000
462	B	470	GLN	0	0.019	0.021	28.105	0.007	0.007	0.000	0.000	0.000	0.000
463	B	471	ASN	0	-0.036	-0.024	31.643	0.005	0.005	0.000	0.000	0.000	0.000
464	B	472	ALA	0	0.052	0.010	33.501	-0.004	-0.004	0.000	0.000	0.000	0.000
465	B	473	TYR	0	0.060	0.041	36.860	0.003	0.003	0.000	0.000	0.000	0.000
466	B	474	LEU	0	-0.062	-0.036	38.711	0.003	0.003	0.000	0.000	0.000	0.000
467	B	475	ILE	0	0.015	0.030	39.855	-0.001	-0.001	0.000	0.000	0.000	0.000
468	B	476	LYS	1	0.849	0.930	42.341	0.037	0.037	0.000	0.000	0.000	0.000
469	B	477	GLY	0	0.043	0.019	46.132	-0.003	-0.003	0.000	0.000	0.000	0.000
470	B	478	ASN	0	-0.025	-0.021	46.416	0.000	0.000	0.000	0.000	0.000	0.000
471	B	479	ALA	0	0.035	0.013	44.393	-0.001	-0.001	0.000	0.000	0.000	0.000
472	B	480	THR	0	-0.021	-0.027	46.543	-0.001	-0.001	0.000	0.000	0.000	0.000
473	B	481	ASN	0	-0.015	-0.014	49.466	0.001	0.001	0.000	0.000	0.000	0.000
474	B	482	ILE	0	-0.040	0.021	46.790	0.000	0.000	0.000	0.000	0.000	0.000
475	B	483	ASN	0	-0.006	-0.004	50.667	0.002	0.002	0.000	0.000	0.000	0.000
476	B	484	ILE	0	0.005	0.005	47.786	-0.003	-0.003	0.000	0.000	0.000	0.000
477	B	485	ILE	0	0.015	0.008	50.887	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:0:SER)