FMO DATABASE

FMODB ID: 8231Y

Calculation Name: 4M64-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M64

Chain ID: B

ChEMBL ID:

UniProt ID: P30878

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:

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	426
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7375006.784286
FMO2-HF: Nuclear repulsion	7208319.555657
FMO2-HF: Total energy	-166687.22863
FMO2-MP2: Total energy	-167169.350987

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:1:MET)

Summations of interaction energy for fragment #1(B: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.
-6.432	-0.23	1.994	-2.444	-5.753	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.003

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	3	ILE	0	0.098	0.055	2.739	-3.098	-0.011	0.461	-1.222	-2.326	0.001
4	B	4	SER	0	0.069	0.024	3.009	-0.680	0.121	0.072	-0.191	-0.682	0.000
5	B	5	MET	0	-0.003	0.027	4.670	0.164	0.358	-0.001	-0.022	-0.172	0.000
6	B	6	THR	0	0.022	-0.003	6.718	0.180	0.180	0.000	0.000	0.000	0.000
7	B	7	THR	0	-0.032	-0.038	7.358	-0.037	-0.037	0.000	0.000	0.000	0.000
8	B	8	LYS	1	0.935	1.004	8.885	0.250	0.250	0.000	0.000	0.000	0.000
9	B	9	LEU	0	0.059	0.018	10.671	0.014	0.014	0.000	0.000	0.000	0.000
10	B	10	SER	0	-0.038	-0.021	12.090	0.009	0.009	0.000	0.000	0.000	0.000
11	B	11	TYR	0	-0.043	-0.030	12.643	-0.016	-0.016	0.000	0.000	0.000	0.000
12	B	12	GLY	0	0.013	-0.005	14.264	-0.016	-0.016	0.000	0.000	0.000	0.000
13	B	13	PHE	0	0.061	0.009	16.431	0.000	0.000	0.000	0.000	0.000	0.000
14	B	14	GLY	0	-0.004	0.049	17.046	-0.006	-0.006	0.000	0.000	0.000	0.000
15	B	15	ALA	0	-0.042	-0.024	18.517	-0.010	-0.010	0.000	0.000	0.000	0.000
16	B	16	PHE	0	0.044	0.030	20.318	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	17	GLY	0	0.010	-0.035	21.982	0.002	0.002	0.000	0.000	0.000	0.000
18	B	18	LYS	1	0.839	0.924	20.542	0.054	0.054	0.000	0.000	0.000	0.000
19	B	19	ASP	-1	-0.817	-0.939	24.169	0.009	0.009	0.000	0.000	0.000	0.000
20	B	20	PHE	0	0.049	0.043	26.151	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	21	ALA	0	-0.045	-0.026	27.496	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	22	ILE	0	-0.034	0.004	27.113	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	23	GLY	0	-0.016	-0.020	29.702	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.016	-0.008	31.308	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	25	VAL	0	0.007	0.000	32.432	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	26	TYR	0	-0.018	-0.004	33.068	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	27	MET	0	-0.009	-0.008	35.353	0.000	0.000	0.000	0.000	0.000	0.000
28	B	28	TYR	0	-0.009	-0.021	37.717	0.001	0.001	0.000	0.000	0.000	0.000
29	B	29	LEU	0	-0.018	-0.002	37.779	0.000	0.000	0.000	0.000	0.000	0.000
30	B	30	MET	0	0.019	0.011	40.827	0.000	0.000	0.000	0.000	0.000	0.000
31	B	31	TYR	0	-0.032	-0.007	43.398	0.001	0.001	0.000	0.000	0.000	0.000
32	B	32	TYR	0	-0.049	0.025	39.959	0.002	0.002	0.000	0.000	0.000	0.000
33	B	33	TYR	0	0.054	0.045	38.399	0.000	0.000	0.000	0.000	0.000	0.000
34	B	34	THR	0	0.014	-0.002	45.247	0.000	0.000	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.884	-0.958	48.141	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.090	0.081	49.998	0.000	0.000	0.000	0.000	0.000	0.000
37	B	37	VAL	0	-0.046	-0.017	51.107	0.000	0.000	0.000	0.000	0.000	0.000
38	B	38	GLY	0	0.006	0.007	51.951	0.000	0.000	0.000	0.000	0.000	0.000
39	B	39	LEU	0	-0.009	-0.034	52.277	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	40	SER	0	-0.007	-0.044	48.436	0.000	0.000	0.000	0.000	0.000	0.000
41	B	41	VAL	0	-0.008	0.046	49.156	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	42	GLY	0	-0.001	-0.012	48.901	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.010	-0.003	42.774	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	44	VAL	0	-0.004	0.008	42.763	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	45	GLY	0	0.015	0.005	43.867	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	46	THR	0	0.002	-0.002	45.259	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	47	LEU	0	0.034	0.035	37.969	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	48	PHE	0	0.067	0.006	37.525	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	49	LEU	0	-0.038	-0.002	40.443	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	50	VAL	0	0.065	0.015	38.363	-0.003	-0.003	0.000	0.000	0.000	0.000
51	B	51	ALA	0	0.054	-0.013	36.627	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	52	ARG	1	0.896	0.965	37.159	0.037	0.037	0.000	0.000	0.000	0.000
53	B	53	ILE	0	-0.046	-0.016	39.329	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	54	TRP	0	-0.040	-0.003	33.109	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.925	-0.969	34.558	-0.065	-0.065	0.000	0.000	0.000	0.000
56	B	56	ALA	0	-0.064	-0.018	35.673	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	57	ILE	0	-0.055	-0.019	34.809	-0.004	-0.004	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.011	-0.020	28.564	-0.008	-0.008	0.000	0.000	0.000	0.000
59	B	59	ASP	-1	-0.781	-0.933	30.274	-0.095	-0.095	0.000	0.000	0.000	0.000
60	B	60	PRO	0	-0.012	-0.017	28.996	-0.010	-0.010	0.000	0.000	0.000	0.000
61	B	61	ILE	0	-0.017	0.005	28.318	-0.011	-0.011	0.000	0.000	0.000	0.000
62	B	62	MET	0	0.023	0.033	23.901	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	63	GLY	0	-0.039	-0.042	22.779	-0.009	-0.009	0.000	0.000	0.000	0.000
64	B	64	TRP	0	0.005	-0.004	22.953	-0.019	-0.019	0.000	0.000	0.000	0.000
65	B	65	ILE	0	0.013	0.013	23.347	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	66	VAL	0	-0.036	-0.027	17.547	0.006	0.006	0.000	0.000	0.000	0.000
67	B	67	ASN	0	0.023	0.015	18.495	-0.043	-0.043	0.000	0.000	0.000	0.000
68	B	68	ALA	0	-0.014	-0.010	19.758	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	69	THR	0	-0.028	-0.004	23.005	0.010	0.010	0.000	0.000	0.000	0.000
70	B	70	ARG	1	0.946	0.972	19.188	0.134	0.134	0.000	0.000	0.000	0.000
71	B	71	SER	0	0.008	0.004	16.025	-0.015	-0.015	0.000	0.000	0.000	0.000
72	B	72	ARG	1	1.041	1.016	15.170	0.336	0.336	0.000	0.000	0.000	0.000
73	B	73	TRP	0	-0.041	-0.011	8.562	0.131	0.131	0.000	0.000	0.000	0.000
74	B	74	GLY	0	0.008	0.011	12.186	0.019	0.019	0.000	0.000	0.000	0.000
75	B	75	LYS	1	0.920	0.966	9.023	0.237	0.237	0.000	0.000	0.000	0.000
76	B	76	PHE	0	0.051	-0.008	13.465	0.046	0.046	0.000	0.000	0.000	0.000
77	B	77	LYS	1	0.967	0.953	12.986	-0.015	-0.015	0.000	0.000	0.000	0.000
78	B	78	PRO	0	-0.042	-0.054	14.781	0.022	0.022	0.000	0.000	0.000	0.000
79	B	79	TRP	0	0.076	0.057	17.490	0.006	0.006	0.000	0.000	0.000	0.000
80	B	80	ILE	0	0.005	0.005	14.953	0.000	0.000	0.000	0.000	0.000	0.000
81	B	81	LEU	0	-0.005	0.011	17.417	0.011	0.011	0.000	0.000	0.000	0.000
82	B	82	ILE	0	-0.044	-0.001	19.144	0.005	0.005	0.000	0.000	0.000	0.000
83	B	83	GLY	0	0.087	0.057	21.925	0.003	0.003	0.000	0.000	0.000	0.000
84	B	84	THR	0	0.024	0.030	20.390	0.007	0.007	0.000	0.000	0.000	0.000
85	B	85	LEU	0	0.018	-0.006	22.660	0.006	0.006	0.000	0.000	0.000	0.000
86	B	86	THR	0	0.069	0.008	25.101	0.002	0.002	0.000	0.000	0.000	0.000
87	B	87	ASN	0	0.030	0.005	26.594	-0.004	-0.004	0.000	0.000	0.000	0.000
88	B	88	SER	0	-0.022	-0.005	27.251	0.002	0.002	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.027	-0.008	28.394	0.000	0.000	0.000	0.000	0.000	0.000
90	B	90	VAL	0	-0.033	-0.004	30.799	0.000	0.000	0.000	0.000	0.000	0.000
91	B	91	LEU	0	0.031	0.021	31.135	0.000	0.000	0.000	0.000	0.000	0.000
92	B	92	PHE	0	0.002	0.000	31.794	0.003	0.003	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.047	-0.026	34.906	0.000	0.000	0.000	0.000	0.000	0.000
94	B	94	LEU	0	-0.039	-0.028	35.975	0.000	0.000	0.000	0.000	0.000	0.000
95	B	95	PHE	0	0.022	0.011	37.482	0.001	0.001	0.000	0.000	0.000	0.000
96	B	96	SER	0	-0.017	0.006	39.392	0.002	0.002	0.000	0.000	0.000	0.000
97	B	97	ALA	0	-0.016	-0.018	41.410	0.000	0.000	0.000	0.000	0.000	0.000
98	B	98	HIS	0	0.017	0.012	41.078	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	99	LEU	0	-0.037	0.021	44.309	0.001	0.001	0.000	0.000	0.000	0.000
100	B	100	PHE	0	-0.046	-0.018	45.929	0.001	0.001	0.000	0.000	0.000	0.000
101	B	101	GLU	-1	-0.912	-0.977	48.178	-0.010	-0.010	0.000	0.000	0.000	0.000
102	B	102	GLY	0	-0.016	0.006	50.258	0.000	0.000	0.000	0.000	0.000	0.000
103	B	103	THR	0	-0.056	-0.025	53.599	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	ALA	0	0.015	-0.005	53.866	0.000	0.000	0.000	0.000	0.000	0.000
105	B	105	GLN	0	0.008	0.004	51.513	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	106	VAL	0	0.035	0.037	46.000	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	107	VAL	0	-0.033	-0.012	46.514	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	108	PHE	0	0.023	0.006	42.168	0.000	0.000	0.000	0.000	0.000	0.000
109	B	109	VAL	0	-0.020	0.000	39.641	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	110	CYS	0	0.031	-0.015	39.423	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	111	VAL	0	0.021	0.012	36.794	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	112	THR	0	0.036	0.016	34.638	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	113	TYR	0	0.065	0.040	34.304	0.001	0.001	0.000	0.000	0.000	0.000
114	B	114	ILE	0	0.041	0.008	33.701	0.000	0.000	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.015	-0.002	29.578	-0.005	-0.005	0.000	0.000	0.000	0.000
116	B	116	TRP	0	-0.003	0.014	30.237	0.000	0.000	0.000	0.000	0.000	0.000
117	B	117	GLY	0	0.054	0.008	30.246	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	118	MET	0	-0.020	0.028	26.668	-0.005	-0.005	0.000	0.000	0.000	0.000
119	B	119	THR	0	-0.193	-0.135	24.916	-0.007	-0.007	0.000	0.000	0.000	0.000
120	B	120	TYR	0	0.030	0.003	25.710	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	121	THR	0	0.058	0.021	27.181	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	122	ILE	0	-0.053	-0.023	22.020	-0.013	-0.013	0.000	0.000	0.000	0.000
123	B	123	MET	0	-0.096	-0.053	22.200	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	124	ASP	-1	-0.857	-0.928	22.656	-0.083	-0.083	0.000	0.000	0.000	0.000
125	B	125	ILE	0	-0.010	-0.027	19.678	-0.009	-0.009	0.000	0.000	0.000	0.000
126	B	126	PRO	0	-0.010	0.021	18.052	-0.023	-0.023	0.000	0.000	0.000	0.000
127	B	127	PHE	0	-0.001	-0.024	16.284	-0.021	-0.021	0.000	0.000	0.000	0.000
128	B	128	TRP	0	0.026	0.024	15.667	-0.007	-0.007	0.000	0.000	0.000	0.000
129	B	129	SER	0	0.032	0.024	14.975	-0.011	-0.011	0.000	0.000	0.000	0.000
130	B	130	LEU	0	-0.048	0.000	11.097	-0.076	-0.076	0.000	0.000	0.000	0.000
131	B	131	VAL	0	0.064	0.009	8.107	-0.041	-0.041	0.000	0.000	0.000	0.000
132	B	132	PRO	0	-0.077	-0.037	8.808	-0.169	-0.169	0.000	0.000	0.000	0.000
133	B	133	THR	0	-0.004	-0.018	10.216	-0.063	-0.063	0.000	0.000	0.000	0.000
134	B	134	ILE	0	-0.038	0.004	3.680	-0.254	-0.023	0.002	-0.035	-0.199	0.000
135	B	135	THR	0	-0.022	-0.005	4.610	-0.832	-0.739	-0.001	-0.005	-0.087	0.000
136	B	136	LEU	0	0.075	0.040	5.458	0.219	0.219	0.000	0.000	0.000	0.000
137	B	137	ASP	-1	-0.857	-0.916	7.336	0.343	0.343	0.000	0.000	0.000	0.000
138	B	138	LYS	1	0.867	0.942	9.770	0.479	0.479	0.000	0.000	0.000	0.000
139	B	139	ARG	1	0.964	0.982	13.172	0.046	0.046	0.000	0.000	0.000	0.000
140	B	140	GLU	-1	-0.893	-0.960	11.264	0.187	0.187	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.864	0.968	10.464	0.409	0.409	0.000	0.000	0.000	0.000
142	B	142	GLU	-1	-0.826	-0.968	11.453	-0.155	-0.155	0.000	0.000	0.000	0.000
143	B	143	GLN	0	0.002	0.001	13.284	0.018	0.018	0.000	0.000	0.000	0.000
144	B	144	LEU	0	-0.005	-0.017	9.942	0.023	0.023	0.000	0.000	0.000	0.000
145	B	145	VAL	0	-0.070	-0.015	13.101	-0.021	-0.021	0.000	0.000	0.000	0.000
146	B	146	PRO	0	-0.029	-0.027	14.379	0.003	0.003	0.000	0.000	0.000	0.000
147	B	147	PHE	0	0.001	0.021	14.375	0.010	0.010	0.000	0.000	0.000	0.000
148	B	148	PRO	0	0.013	0.004	13.954	0.014	0.014	0.000	0.000	0.000	0.000
149	B	149	ARG	1	0.871	0.941	16.936	0.075	0.075	0.000	0.000	0.000	0.000
150	B	150	PHE	0	0.045	0.033	19.799	0.001	0.001	0.000	0.000	0.000	0.000
151	B	151	PHE	0	-0.053	-0.022	19.821	0.002	0.002	0.000	0.000	0.000	0.000
152	B	152	ALA	0	0.018	0.013	21.082	0.000	0.000	0.000	0.000	0.000	0.000
153	B	153	SER	0	-0.067	-0.027	22.906	-0.005	-0.005	0.000	0.000	0.000	0.000
154	B	154	LEU	0	0.029	0.006	26.175	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	155	ALA	0	0.042	0.040	27.957	0.000	0.000	0.000	0.000	0.000	0.000
156	B	156	GLY	0	0.006	0.018	29.783	0.000	0.000	0.000	0.000	0.000	0.000
157	B	157	PHE	0	0.053	0.018	32.404	0.000	0.000	0.000	0.000	0.000	0.000
158	B	158	VAL	0	-0.006	0.001	32.183	0.001	0.001	0.000	0.000	0.000	0.000
159	B	159	THR	0	-0.036	-0.044	32.433	0.003	0.003	0.000	0.000	0.000	0.000
160	B	160	ALA	0	0.011	-0.010	35.226	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	161	GLY	0	-0.038	0.000	37.594	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	162	ILE	0	0.003	-0.005	38.455	0.000	0.000	0.000	0.000	0.000	0.000
163	B	163	THR	0	-0.018	-0.014	36.161	0.001	0.001	0.000	0.000	0.000	0.000
164	B	164	LEU	0	0.041	0.032	39.327	0.000	0.000	0.000	0.000	0.000	0.000
165	B	165	PRO	0	0.011	-0.002	41.513	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	166	PHE	0	-0.021	-0.003	41.365	0.000	0.000	0.000	0.000	0.000	0.000
167	B	167	VAL	0	0.022	0.010	41.817	0.000	0.000	0.000	0.000	0.000	0.000
168	B	168	SER	0	-0.040	-0.018	43.802	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	169	TYR	0	-0.027	-0.002	46.841	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	170	VAL	0	-0.039	-0.016	44.691	0.000	0.000	0.000	0.000	0.000	0.000
171	B	171	GLY	0	-0.041	-0.012	47.305	0.000	0.000	0.000	0.000	0.000	0.000
172	B	172	GLY	0	0.012	0.008	47.953	0.000	0.000	0.000	0.000	0.000	0.000
173	B	173	ALA	0	-0.016	-0.007	50.972	0.000	0.000	0.000	0.000	0.000	0.000
174	B	174	ASP	-1	-0.876	-0.928	49.432	0.001	0.001	0.000	0.000	0.000	0.000
175	B	175	ARG	1	0.874	0.922	46.335	0.001	0.001	0.000	0.000	0.000	0.000
176	B	176	GLY	0	0.002	-0.048	44.403	0.001	0.001	0.000	0.000	0.000	0.000
177	B	177	PHE	0	0.032	-0.007	43.513	0.000	0.000	0.000	0.000	0.000	0.000
178	B	178	GLY	0	0.028	0.014	43.629	0.002	0.002	0.000	0.000	0.000	0.000
179	B	179	PHE	0	0.021	0.004	37.003	0.003	0.003	0.000	0.000	0.000	0.000
180	B	180	GLN	0	0.004	-0.025	39.169	0.002	0.002	0.000	0.000	0.000	0.000
181	B	181	MET	0	0.017	0.016	38.199	0.001	0.001	0.000	0.000	0.000	0.000
182	B	182	PHE	0	0.026	-0.004	36.076	0.003	0.003	0.000	0.000	0.000	0.000
183	B	183	THR	0	0.005	0.003	34.800	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	LEU	0	0.002	0.010	33.968	0.000	0.000	0.000	0.000	0.000	0.000
185	B	185	VAL	0	-0.011	-0.014	31.873	0.003	0.003	0.000	0.000	0.000	0.000
186	B	186	LEU	0	-0.013	0.010	29.950	0.004	0.004	0.000	0.000	0.000	0.000
187	B	187	ILE	0	0.032	0.021	28.720	0.001	0.001	0.000	0.000	0.000	0.000
188	B	188	ALA	0	0.046	0.034	27.818	0.005	0.005	0.000	0.000	0.000	0.000
189	B	189	PHE	0	-0.054	-0.043	26.892	0.009	0.009	0.000	0.000	0.000	0.000
190	B	190	PHE	0	-0.052	0.025	22.734	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	191	ILE	0	-0.087	-0.046	23.664	0.002	0.002	0.000	0.000	0.000	0.000
192	B	192	ALA	0	-0.027	-0.003	23.408	0.009	0.009	0.000	0.000	0.000	0.000
193	B	193	SER	0	-0.076	-0.100	20.319	0.014	0.014	0.000	0.000	0.000	0.000
194	B	194	THR	0	0.040	0.009	18.905	0.007	0.007	0.000	0.000	0.000	0.000
195	B	195	ILE	0	0.009	0.002	18.536	0.014	0.014	0.000	0.000	0.000	0.000
196	B	196	VAL	0	-0.015	-0.001	14.719	0.026	0.026	0.000	0.000	0.000	0.000
197	B	197	THR	0	-0.028	-0.015	14.091	0.033	0.033	0.000	0.000	0.000	0.000
198	B	198	LEU	0	-0.060	-0.026	14.082	0.018	0.018	0.000	0.000	0.000	0.000
199	B	199	ARG	1	0.946	0.966	12.664	-0.333	-0.333	0.000	0.000	0.000	0.000
200	B	200	ASN	0	0.028	0.004	8.043	0.060	0.060	0.000	0.000	0.000	0.000
201	B	201	VAL	0	-0.014	0.060	9.102	0.108	0.108	0.000	0.000	0.000	0.000
202	B	202	HIS	0	-0.026	-0.025	9.533	-0.120	-0.120	0.000	0.000	0.000	0.000
203	B	203	GLU	-1	-0.861	-0.945	6.225	0.904	0.904	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.033	-0.003	3.826	-0.756	-0.240	0.017	-0.102	-0.431	0.000
205	B	205	TYR	0	0.049	-0.004	4.181	0.150	0.744	0.086	-0.200	-0.479	-0.001
206	B	206	SER	0	-0.032	0.005	6.669	-0.312	-0.312	0.000	0.000	0.000	0.000
207	B	207	SER	0	-0.038	-0.025	2.290	-0.833	-0.302	1.359	-0.648	-1.242	-0.003
208	B	208	ASP	-1	-0.864	-0.915	4.279	-2.849	-2.694	-0.001	-0.019	-0.135	0.000
209	B	209	ASN	0	-0.041	-0.001	6.466	0.459	0.459	0.000	0.000	0.000	0.000
210	B	233	LEU	0	0.016	0.019	22.692	-0.004	-0.004	0.000	0.000	0.000	0.000
211	B	234	SER	0	0.053	-0.010	25.544	0.002	0.002	0.000	0.000	0.000	0.000
212	B	235	CYS	0	-0.040	0.000	27.940	0.002	0.002	0.000	0.000	0.000	0.000
213	B	236	LEU	0	0.042	-0.014	23.522	0.007	0.007	0.000	0.000	0.000	0.000
214	B	237	LEU	0	0.011	0.034	26.565	0.007	0.007	0.000	0.000	0.000	0.000
215	B	238	GLY	0	0.048	0.016	29.153	0.006	0.006	0.000	0.000	0.000	0.000
216	B	239	MET	0	-0.054	-0.014	28.631	0.005	0.005	0.000	0.000	0.000	0.000
217	B	240	ALA	0	-0.026	-0.018	27.275	0.006	0.006	0.000	0.000	0.000	0.000
218	B	241	LEU	0	0.005	0.021	29.116	0.007	0.007	0.000	0.000	0.000	0.000
219	B	242	ALA	0	0.043	0.022	32.080	0.005	0.005	0.000	0.000	0.000	0.000
220	B	243	TYR	0	0.003	0.000	28.069	0.008	0.008	0.000	0.000	0.000	0.000
221	B	244	ASN	0	-0.001	-0.026	28.270	0.007	0.007	0.000	0.000	0.000	0.000
222	B	245	ILE	0	0.047	0.026	32.003	0.005	0.005	0.000	0.000	0.000	0.000
223	B	246	ALA	0	0.003	-0.011	35.138	0.005	0.005	0.000	0.000	0.000	0.000
224	B	247	SER	0	-0.133	-0.059	31.496	0.003	0.003	0.000	0.000	0.000	0.000
225	B	248	ASN	0	-0.097	-0.058	33.111	0.002	0.002	0.000	0.000	0.000	0.000
226	B	249	ILE	0	0.017	0.025	36.158	0.003	0.003	0.000	0.000	0.000	0.000
227	B	250	ILE	0	0.012	0.021	37.309	0.002	0.002	0.000	0.000	0.000	0.000
228	B	251	ASN	0	-0.043	-0.034	35.454	0.005	0.005	0.000	0.000	0.000	0.000
229	B	252	GLY	0	0.015	0.017	38.514	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	253	PHE	0	0.030	0.000	41.279	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	254	ALA	0	-0.009	-0.007	44.029	0.000	0.000	0.000	0.000	0.000	0.000
232	B	255	ILE	0	0.034	0.013	45.229	0.001	0.001	0.000	0.000	0.000	0.000
233	B	256	TYR	0	0.052	0.021	48.735	0.001	0.001	0.000	0.000	0.000	0.000
234	B	257	TYR	0	-0.021	-0.012	50.321	0.000	0.000	0.000	0.000	0.000	0.000
235	B	258	PHE	0	-0.016	-0.022	50.228	0.000	0.000	0.000	0.000	0.000	0.000
236	B	259	THR	0	0.012	0.014	53.493	0.000	0.000	0.000	0.000	0.000	0.000
237	B	260	TYR	0	-0.078	-0.020	55.173	0.000	0.000	0.000	0.000	0.000	0.000
238	B	261	VAL	0	-0.033	-0.002	57.035	0.000	0.000	0.000	0.000	0.000	0.000
239	B	262	ILE	0	-0.010	-0.017	59.134	0.000	0.000	0.000	0.000	0.000	0.000
240	B	263	GLY	0	-0.038	-0.010	59.462	0.000	0.000	0.000	0.000	0.000	0.000
241	B	264	ASP	-1	-0.858	-0.926	56.929	-0.004	-0.004	0.000	0.000	0.000	0.000
242	B	265	ALA	0	-0.072	-0.042	52.573	0.001	0.001	0.000	0.000	0.000	0.000
243	B	266	ASP	-1	-0.833	-0.903	51.536	-0.003	-0.003	0.000	0.000	0.000	0.000
244	B	267	LEU	0	-0.047	-0.053	51.346	0.001	0.001	0.000	0.000	0.000	0.000
245	B	268	PHE	0	-0.036	-0.012	46.743	0.001	0.001	0.000	0.000	0.000	0.000
246	B	269	PRO	0	-0.007	-0.010	45.716	0.001	0.001	0.000	0.000	0.000	0.000
247	B	270	TYR	0	0.014	0.027	42.827	0.000	0.000	0.000	0.000	0.000	0.000
248	B	271	TYR	0	0.075	0.013	43.423	0.001	0.001	0.000	0.000	0.000	0.000
249	B	272	LEU	0	-0.034	-0.011	41.051	0.000	0.000	0.000	0.000	0.000	0.000
250	B	273	SER	0	0.017	0.001	39.225	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	274	TYR	0	0.001	-0.003	38.378	0.002	0.002	0.000	0.000	0.000	0.000
252	B	275	ALA	0	0.033	0.015	37.857	0.001	0.001	0.000	0.000	0.000	0.000
253	B	276	GLY	0	0.048	0.011	34.539	0.000	0.000	0.000	0.000	0.000	0.000
254	B	277	ALA	0	-0.015	0.000	33.609	0.002	0.002	0.000	0.000	0.000	0.000
255	B	278	ALA	0	0.052	0.018	33.795	0.003	0.003	0.000	0.000	0.000	0.000
256	B	279	ASN	0	0.033	0.043	30.306	0.002	0.002	0.000	0.000	0.000	0.000
257	B	280	LEU	0	-0.010	0.022	28.247	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	281	LEU	0	0.004	-0.021	28.364	0.003	0.003	0.000	0.000	0.000	0.000
259	B	282	THR	0	-0.037	-0.062	28.974	0.002	0.002	0.000	0.000	0.000	0.000
260	B	283	LEU	0	0.040	0.017	23.647	-0.005	-0.005	0.000	0.000	0.000	0.000
261	B	284	ILE	0	-0.118	-0.035	23.852	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	285	VAL	0	-0.003	-0.002	25.426	0.008	0.008	0.000	0.000	0.000	0.000
263	B	286	PHE	0	0.046	0.006	24.256	0.002	0.002	0.000	0.000	0.000	0.000
264	B	287	PRO	0	-0.001	-0.004	19.597	-0.005	-0.005	0.000	0.000	0.000	0.000
265	B	288	ARG	1	0.905	0.968	21.557	-0.062	-0.062	0.000	0.000	0.000	0.000
266	B	289	LEU	0	0.020	0.006	24.108	0.003	0.003	0.000	0.000	0.000	0.000
267	B	290	VAL	0	-0.002	0.000	20.775	-0.008	-0.008	0.000	0.000	0.000	0.000
268	B	291	LYS	1	0.991	0.997	19.438	-0.100	-0.100	0.000	0.000	0.000	0.000
269	B	292	MET	0	-0.030	-0.006	20.601	0.008	0.008	0.000	0.000	0.000	0.000
270	B	293	LEU	0	-0.035	-0.013	22.467	-0.004	-0.004	0.000	0.000	0.000	0.000
271	B	294	SER	0	-0.016	-0.007	21.280	-0.008	-0.008	0.000	0.000	0.000	0.000
272	B	295	ARG	1	0.973	0.985	17.853	0.064	0.064	0.000	0.000	0.000	0.000
273	B	296	ARG	1	0.888	0.911	22.079	0.116	0.116	0.000	0.000	0.000	0.000
274	B	297	ILE	0	0.007	0.007	23.993	0.002	0.002	0.000	0.000	0.000	0.000
275	B	298	LEU	0	0.006	0.008	24.703	0.004	0.004	0.000	0.000	0.000	0.000
276	B	299	TRP	0	0.020	-0.021	24.467	0.001	0.001	0.000	0.000	0.000	0.000
277	B	300	ALA	0	-0.006	0.002	26.902	0.002	0.002	0.000	0.000	0.000	0.000
278	B	301	GLY	0	0.023	0.025	29.634	0.004	0.004	0.000	0.000	0.000	0.000
279	B	302	ALA	0	-0.015	-0.054	28.455	0.003	0.003	0.000	0.000	0.000	0.000
280	B	303	SER	0	-0.045	-0.055	30.295	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	304	VAL	0	-0.025	0.005	32.309	0.001	0.001	0.000	0.000	0.000	0.000
282	B	305	MET	0	-0.046	0.003	30.350	0.000	0.000	0.000	0.000	0.000	0.000
283	B	306	PRO	0	0.028	0.014	34.229	0.003	0.003	0.000	0.000	0.000	0.000
284	B	307	VAL	0	0.025	0.024	37.503	0.002	0.002	0.000	0.000	0.000	0.000
285	B	308	LEU	0	0.019	-0.003	39.138	0.001	0.001	0.000	0.000	0.000	0.000
286	B	309	SER	0	-0.078	-0.017	39.280	0.002	0.002	0.000	0.000	0.000	0.000
287	B	310	CYS	0	0.012	0.015	41.155	0.001	0.001	0.000	0.000	0.000	0.000
288	B	311	ALA	0	-0.027	-0.032	43.021	0.001	0.001	0.000	0.000	0.000	0.000
289	B	312	GLY	0	-0.022	0.000	44.799	0.000	0.000	0.000	0.000	0.000	0.000
290	B	313	LEU	0	-0.024	-0.008	45.290	0.001	0.001	0.000	0.000	0.000	0.000
291	B	314	PHE	0	-0.038	-0.027	49.529	0.001	0.001	0.000	0.000	0.000	0.000
292	B	315	ALA	0	0.026	0.023	51.525	0.001	0.001	0.000	0.000	0.000	0.000
293	B	316	MET	0	-0.011	-0.007	53.743	0.001	0.001	0.000	0.000	0.000	0.000
294	B	317	ALA	0	-0.028	-0.035	56.408	0.000	0.000	0.000	0.000	0.000	0.000
295	B	318	LEU	0	0.004	0.024	59.764	0.000	0.000	0.000	0.000	0.000	0.000
296	B	319	ALA	0	0.010	0.008	62.889	0.000	0.000	0.000	0.000	0.000	0.000
297	B	320	ASP	-1	-0.876	-0.952	62.637	-0.003	-0.003	0.000	0.000	0.000	0.000
298	B	321	ILE	0	-0.001	0.003	63.417	0.000	0.000	0.000	0.000	0.000	0.000
299	B	322	HIS	0	0.023	-0.002	59.768	0.001	0.001	0.000	0.000	0.000	0.000
300	B	323	ASN	0	0.004	0.015	59.224	0.000	0.000	0.000	0.000	0.000	0.000
301	B	324	ALA	0	0.071	0.035	58.482	0.000	0.000	0.000	0.000	0.000	0.000
302	B	325	ALA	0	0.012	-0.010	57.047	0.000	0.000	0.000	0.000	0.000	0.000
303	B	326	LEU	0	-0.073	-0.031	55.222	0.000	0.000	0.000	0.000	0.000	0.000
304	B	327	ILE	0	-0.006	-0.001	53.887	0.000	0.000	0.000	0.000	0.000	0.000
305	B	328	VAL	0	-0.003	0.002	52.349	0.000	0.000	0.000	0.000	0.000	0.000
306	B	329	ALA	0	-0.031	-0.005	50.135	0.000	0.000	0.000	0.000	0.000	0.000
307	B	330	ALA	0	-0.028	0.000	48.078	0.000	0.000	0.000	0.000	0.000	0.000
308	B	331	GLY	0	0.070	0.020	45.521	0.000	0.000	0.000	0.000	0.000	0.000
309	B	332	ILE	0	-0.011	0.013	41.381	-0.001	-0.001	0.000	0.000	0.000	0.000
310	B	333	PHE	0	-0.021	-0.026	37.080	0.000	0.000	0.000	0.000	0.000	0.000
311	B	334	LEU	0	0.009	0.011	39.434	-0.001	-0.001	0.000	0.000	0.000	0.000
312	B	335	ASN	0	-0.065	-0.038	37.243	-0.002	-0.002	0.000	0.000	0.000	0.000
313	B	336	ILE	0	0.020	0.027	33.980	-0.002	-0.002	0.000	0.000	0.000	0.000
314	B	337	GLY	0	-0.019	-0.009	33.480	-0.002	-0.002	0.000	0.000	0.000	0.000
315	B	338	THR	0	-0.010	0.015	31.213	-0.001	-0.001	0.000	0.000	0.000	0.000
316	B	339	ALA	0	0.075	0.031	27.551	0.001	0.001	0.000	0.000	0.000	0.000
317	B	340	LEU	0	-0.072	-0.043	22.744	-0.007	-0.007	0.000	0.000	0.000	0.000
318	B	341	PHE	0	0.033	0.024	24.624	-0.010	-0.010	0.000	0.000	0.000	0.000
319	B	342	TRP	0	0.106	0.040	23.222	-0.006	-0.006	0.000	0.000	0.000	0.000
320	B	343	VAL	0	-0.030	-0.015	18.762	-0.012	-0.012	0.000	0.000	0.000	0.000
321	B	344	LEU	0	0.023	0.011	19.755	-0.016	-0.016	0.000	0.000	0.000	0.000
322	B	345	GLN	0	0.012	0.033	21.521	-0.011	-0.011	0.000	0.000	0.000	0.000
323	B	346	VAL	0	-0.025	-0.002	17.578	-0.012	-0.012	0.000	0.000	0.000	0.000
324	B	347	ILE	0	-0.015	-0.008	15.121	-0.025	-0.025	0.000	0.000	0.000	0.000
325	B	348	MET	0	0.014	0.048	18.016	-0.019	-0.019	0.000	0.000	0.000	0.000
326	B	349	VAL	0	0.004	-0.005	19.911	-0.005	-0.005	0.000	0.000	0.000	0.000
327	B	350	ALA	0	0.039	0.005	15.194	-0.014	-0.014	0.000	0.000	0.000	0.000
328	B	351	ASP	-1	-0.793	-0.938	16.689	-0.243	-0.243	0.000	0.000	0.000	0.000
329	B	352	THR	0	-0.039	-0.131	18.464	0.008	0.008	0.000	0.000	0.000	0.000
330	B	353	VAL	0	0.001	0.000	16.684	0.006	0.006	0.000	0.000	0.000	0.000
331	B	354	ASP	-1	-0.898	-0.939	14.058	-0.420	-0.420	0.000	0.000	0.000	0.000
332	B	355	TYR	0	-0.016	-0.016	16.478	-0.007	-0.007	0.000	0.000	0.000	0.000
333	B	356	GLY	0	-0.025	-0.017	19.303	0.010	0.010	0.000	0.000	0.000	0.000
334	B	357	GLU	-1	-0.900	-0.942	14.417	-0.490	-0.490	0.000	0.000	0.000	0.000
335	B	358	PHE	0	-0.034	-0.009	8.388	-0.016	-0.016	0.000	0.000	0.000	0.000
336	B	359	LYS	1	0.881	0.931	13.260	0.190	0.190	0.000	0.000	0.000	0.000
337	B	360	LEU	0	-0.015	0.006	15.991	0.033	0.033	0.000	0.000	0.000	0.000
338	B	361	ASN	0	-0.097	-0.064	11.148	0.076	0.076	0.000	0.000	0.000	0.000
339	B	362	ILE	0	0.035	0.032	11.141	-0.154	-0.154	0.000	0.000	0.000	0.000
340	B	363	ARG	1	0.807	0.896	9.854	0.573	0.573	0.000	0.000	0.000	0.000
341	B	364	CYS	0	0.033	0.024	10.897	0.170	0.170	0.000	0.000	0.000	0.000
342	B	365	GLU	-1	-0.788	-0.856	13.298	-0.393	-0.393	0.000	0.000	0.000	0.000
343	B	366	SER	0	-0.016	-0.019	15.909	0.023	0.023	0.000	0.000	0.000	0.000
344	B	367	ILE	0	0.041	0.021	19.708	0.003	0.003	0.000	0.000	0.000	0.000
345	B	368	ALA	0	0.028	-0.005	22.921	0.009	0.009	0.000	0.000	0.000	0.000
346	B	369	TYR	0	-0.008	-0.044	17.707	0.028	0.028	0.000	0.000	0.000	0.000
347	B	370	SER	0	-0.038	-0.014	23.706	0.010	0.010	0.000	0.000	0.000	0.000
348	B	371	VAL	0	0.051	0.031	25.641	0.008	0.008	0.000	0.000	0.000	0.000
349	B	372	GLN	0	-0.021	-0.010	24.068	0.010	0.010	0.000	0.000	0.000	0.000
350	B	373	THR	0	-0.028	-0.002	24.657	0.004	0.004	0.000	0.000	0.000	0.000
351	B	374	MET	0	-0.028	0.026	27.399	0.006	0.006	0.000	0.000	0.000	0.000
352	B	375	VAL	0	0.025	0.035	30.718	0.007	0.007	0.000	0.000	0.000	0.000
353	B	376	VAL	0	-0.050	-0.012	29.565	0.006	0.006	0.000	0.000	0.000	0.000
354	B	377	LYS	1	0.916	0.948	32.398	0.042	0.042	0.000	0.000	0.000	0.000
355	B	378	GLY	0	0.046	0.038	35.909	0.004	0.004	0.000	0.000	0.000	0.000
356	B	379	GLY	0	0.060	0.029	36.681	0.002	0.002	0.000	0.000	0.000	0.000
357	B	380	SER	0	-0.012	-0.014	37.543	0.003	0.003	0.000	0.000	0.000	0.000
358	B	381	ALA	0	0.006	0.019	39.338	0.003	0.003	0.000	0.000	0.000	0.000
359	B	382	PHE	0	-0.015	-0.028	40.747	0.002	0.002	0.000	0.000	0.000	0.000
360	B	383	ALA	0	0.047	0.011	41.097	0.001	0.001	0.000	0.000	0.000	0.000
361	B	384	ALA	0	-0.023	0.006	43.162	0.002	0.002	0.000	0.000	0.000	0.000
362	B	385	PHE	0	0.012	-0.001	45.584	0.002	0.002	0.000	0.000	0.000	0.000
363	B	386	PHE	0	0.003	0.006	44.526	0.000	0.000	0.000	0.000	0.000	0.000
364	B	387	ILE	0	-0.007	-0.006	45.343	0.001	0.001	0.000	0.000	0.000	0.000
365	B	388	ALA	0	0.056	0.031	47.869	0.001	0.001	0.000	0.000	0.000	0.000
366	B	389	LEU	0	-0.043	-0.028	48.797	0.001	0.001	0.000	0.000	0.000	0.000
367	B	390	VAL	0	-0.052	-0.033	47.216	0.000	0.000	0.000	0.000	0.000	0.000
368	B	391	LEU	0	-0.030	-0.025	50.191	0.001	0.001	0.000	0.000	0.000	0.000
369	B	392	GLY	0	-0.034	-0.010	52.751	0.001	0.001	0.000	0.000	0.000	0.000
370	B	393	LEU	0	-0.060	-0.012	52.459	0.001	0.001	0.000	0.000	0.000	0.000
371	B	394	ILE	0	-0.027	-0.013	52.203	0.001	0.001	0.000	0.000	0.000	0.000
372	B	395	GLY	0	0.058	0.017	54.344	0.000	0.000	0.000	0.000	0.000	0.000
373	B	396	TYR	0	-0.036	-0.020	57.068	0.001	0.001	0.000	0.000	0.000	0.000
374	B	397	THR	0	-0.009	-0.005	57.199	0.001	0.001	0.000	0.000	0.000	0.000
375	B	398	PRO	0	0.022	0.005	59.137	-0.001	-0.001	0.000	0.000	0.000	0.000
376	B	399	ASN	0	-0.055	-0.025	56.749	-0.001	-0.001	0.000	0.000	0.000	0.000
377	B	400	VAL	0	0.045	0.039	58.564	0.000	0.000	0.000	0.000	0.000	0.000
378	B	401	ALA	0	0.049	0.024	56.250	0.000	0.000	0.000	0.000	0.000	0.000
379	B	402	GLN	0	0.015	0.004	57.006	0.000	0.000	0.000	0.000	0.000	0.000
380	B	403	SER	0	0.024	0.006	55.957	-0.001	-0.001	0.000	0.000	0.000	0.000
381	B	404	ALA	0	0.028	-0.002	52.386	-0.001	-0.001	0.000	0.000	0.000	0.000
382	B	405	GLN	0	-0.005	-0.007	49.495	-0.002	-0.002	0.000	0.000	0.000	0.000
383	B	406	THR	0	-0.049	-0.027	53.847	-0.001	-0.001	0.000	0.000	0.000	0.000
384	B	407	LEU	0	-0.018	0.010	54.263	0.000	0.000	0.000	0.000	0.000	0.000
385	B	408	GLN	0	-0.061	-0.033	50.050	-0.002	-0.002	0.000	0.000	0.000	0.000
386	B	409	GLY	0	0.058	0.044	53.933	0.000	0.000	0.000	0.000	0.000	0.000
387	B	410	MET	0	-0.008	-0.009	50.794	-0.001	-0.001	0.000	0.000	0.000	0.000
388	B	411	GLN	0	0.005	-0.005	50.585	0.001	0.001	0.000	0.000	0.000	0.000
389	B	412	PHE	0	0.048	0.025	48.922	-0.001	-0.001	0.000	0.000	0.000	0.000
390	B	413	ILE	0	0.036	0.025	47.849	-0.001	-0.001	0.000	0.000	0.000	0.000
391	B	414	MET	0	0.026	0.018	44.296	-0.003	-0.003	0.000	0.000	0.000	0.000
392	B	415	ILE	0	0.035	-0.002	43.440	-0.003	-0.003	0.000	0.000	0.000	0.000
393	B	416	VAL	0	-0.011	0.005	43.505	-0.001	-0.001	0.000	0.000	0.000	0.000
394	B	417	LEU	0	0.035	0.011	41.763	-0.002	-0.002	0.000	0.000	0.000	0.000
395	B	418	PRO	0	0.010	0.035	39.278	-0.003	-0.003	0.000	0.000	0.000	0.000
396	B	419	VAL	0	0.019	0.010	39.775	-0.002	-0.002	0.000	0.000	0.000	0.000
397	B	420	LEU	0	0.001	0.023	40.744	-0.001	-0.001	0.000	0.000	0.000	0.000
398	B	421	PHE	0	-0.002	-0.022	37.309	-0.004	-0.004	0.000	0.000	0.000	0.000
399	B	422	PHE	0	0.004	-0.026	33.729	-0.005	-0.005	0.000	0.000	0.000	0.000
400	B	423	MET	0	-0.048	-0.012	35.655	-0.002	-0.002	0.000	0.000	0.000	0.000
401	B	424	MET	0	-0.078	-0.031	35.122	-0.004	-0.004	0.000	0.000	0.000	0.000
402	B	425	THR	0	-0.047	-0.030	30.809	-0.005	-0.005	0.000	0.000	0.000	0.000
403	B	426	LEU	0	0.045	0.022	31.775	-0.006	-0.006	0.000	0.000	0.000	0.000
404	B	427	VAL	0	0.040	0.003	32.406	-0.006	-0.006	0.000	0.000	0.000	0.000
405	B	428	LEU	0	0.015	0.011	31.462	-0.004	-0.004	0.000	0.000	0.000	0.000
406	B	429	TYR	0	0.000	0.003	24.203	-0.013	-0.013	0.000	0.000	0.000	0.000
407	B	430	PHE	0	-0.011	0.014	28.744	-0.005	-0.005	0.000	0.000	0.000	0.000
408	B	431	ARG	1	0.959	0.980	29.806	0.061	0.061	0.000	0.000	0.000	0.000
409	B	432	TYR	0	0.009	0.001	26.819	-0.006	-0.006	0.000	0.000	0.000	0.000
410	B	433	TYR	0	-0.010	0.129	21.446	-0.002	-0.002	0.000	0.000	0.000	0.000
411	B	434	ARG	1	0.841	0.912	22.265	0.126	0.126	0.000	0.000	0.000	0.000
412	B	435	LEU	0	0.048	0.040	19.038	-0.010	-0.010	0.000	0.000	0.000	0.000
413	B	436	ASN	0	-0.001	-0.006	17.918	-0.023	-0.023	0.000	0.000	0.000	0.000
414	B	437	GLY	0	0.019	-0.002	17.458	0.014	0.014	0.000	0.000	0.000	0.000
415	B	438	ASP	-1	-0.898	-0.936	15.645	-0.063	-0.063	0.000	0.000	0.000	0.000
416	B	439	MET	0	-0.018	-0.017	15.335	0.003	0.003	0.000	0.000	0.000	0.000
417	B	440	LEU	0	0.073	0.021	16.626	0.030	0.030	0.000	0.000	0.000	0.000
418	B	441	ARG	1	0.890	0.936	8.547	-0.183	-0.183	0.000	0.000	0.000	0.000
419	B	442	LYS	1	0.906	0.962	15.396	-0.053	-0.053	0.000	0.000	0.000	0.000
420	B	443	ILE	0	0.036	0.007	16.902	0.014	0.014	0.000	0.000	0.000	0.000
421	B	444	GLN	0	0.001	0.011	17.521	0.004	0.004	0.000	0.000	0.000	0.000
422	B	445	ILE	0	-0.012	-0.024	14.156	0.010	0.010	0.000	0.000	0.000	0.000
423	B	446	HIS	0	-0.029	-0.018	18.807	0.001	0.001	0.000	0.000	0.000	0.000
424	B	447	LEU	0	-0.050	-0.008	21.939	-0.008	-0.008	0.000	0.000	0.000	0.000
425	B	448	LEU	0	-0.051	-0.021	19.516	0.003	0.003	0.000	0.000	0.000	0.000
426	B	449	ASP	-1	-0.924	-0.944	22.652	0.105	0.105	0.000	0.000	0.000	0.000

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