FMO DATABASE

FMODB ID: 16N7Z

Calculation Name: 1RZV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RZV

Chain ID: A

ChEMBL ID:

UniProt ID: P0A3F3

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	-8653821.391568
FMO2-HF: Nuclear repulsion	8473982.159318
FMO2-HF: Total energy	-179839.23225
FMO2-MP2: Total energy	-180366.096734

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-21.252	-9.811	12.904	-7.984	-16.359	-0.06

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / 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	A	3	VAL	0	0.041	0.031	2.533	-0.645	1.482	0.299	-0.803	-1.623	0.000
4	A	4	LEU	0	0.002	0.018	5.152	0.018	0.063	-0.001	-0.004	-0.040	0.000
5	A	5	SER	0	-0.007	0.000	8.903	0.196	0.196	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.019	-0.002	10.658	-0.052	-0.052	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.031	-0.004	14.315	0.032	0.032	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.035	0.010	17.254	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.768	-0.840	19.749	0.023	0.023	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.021	0.025	15.217	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.012	0.042	19.351	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.027	-0.018	19.197	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.034	-0.002	20.037	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.011	-0.010	22.685	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.773	0.864	23.014	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.110	-0.078	24.995	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.023	0.005	25.197	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.007	-0.001	23.305	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.020	0.026	18.697	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.043	0.015	18.826	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.808	-0.889	19.069	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.003	0.004	15.101	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.013	-0.016	14.423	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.008	0.005	14.264	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.039	-0.017	15.638	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.003	0.003	10.098	-0.047	-0.047	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.013	-0.006	9.319	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.034	0.021	9.801	-0.104	-0.104	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.029	-0.014	11.567	-0.061	-0.061	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.012	-0.020	5.918	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.865	-0.915	6.828	-0.813	-0.813	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.097	-0.031	8.058	-0.168	-0.168	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.080	-0.058	5.612	0.022	0.022	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.044	-0.005	4.191	-1.071	-0.841	-0.001	-0.059	-0.170	0.000
35	A	35	VAL	0	-0.033	-0.018	2.205	-8.073	-6.063	5.823	-2.352	-5.481	-0.023
36	A	36	ARG	1	0.868	0.932	3.414	1.868	2.332	0.012	0.069	-0.545	0.000
37	A	37	THR	0	-0.006	-0.023	4.861	-0.635	-0.663	-0.001	-0.014	0.044	0.000
38	A	38	ARG	1	0.768	0.872	7.229	0.252	0.252	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.023	-0.026	10.355	0.029	0.029	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.034	-0.001	12.748	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.001	-0.007	15.438	0.020	0.020	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.015	-0.016	18.673	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.030	0.015	22.323	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.076	-0.056	23.178	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.053	0.024	26.979	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.027	-0.021	28.025	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.001	0.002	22.436	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.815	0.882	25.049	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.067	-0.025	26.739	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.017	-0.001	25.468	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.010	0.002	22.106	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.029	-0.023	24.011	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.916	-0.944	24.127	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.024	-0.043	22.724	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.028	-0.007	21.224	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.785	0.890	21.540	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.050	-0.032	17.549	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.008	-0.011	19.773	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.803	-0.875	21.889	0.026	0.026	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.010	-0.005	19.245	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.011	-0.025	25.311	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.836	-0.923	27.581	0.044	0.044	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.033	0.012	22.862	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.036	-0.012	26.762	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.017	-0.019	29.393	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.922	-0.943	29.520	0.029	0.029	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.902	0.934	29.076	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.042	-0.024	25.093	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.847	-0.911	25.141	0.025	0.025	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.055	-0.034	16.971	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.013	-0.013	21.333	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.782	-0.857	16.111	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.042	0.048	17.811	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.011	0.005	14.307	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.018	0.018	18.120	0.011	0.011	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.903	-0.968	18.777	-0.069	-0.069	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.921	0.951	15.781	0.110	0.110	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.043	-0.002	13.941	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.711	-0.807	11.301	-0.152	-0.152	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.032	-0.035	12.822	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.036	0.006	13.051	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.018	-0.003	16.614	0.009	0.009	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.006	0.017	20.080	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.790	-0.899	21.791	0.016	0.016	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.051	0.021	25.334	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.020	0.017	27.480	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.022	0.018	30.837	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.009	-0.027	27.078	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.036	-0.046	24.162	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.859	-0.901	28.807	0.012	0.012	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.748	0.847	31.734	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.023	-0.037	33.150	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.038	0.022	33.377	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.001	-0.011	31.334	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.055	0.046	26.391	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.010	-0.013	24.191	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.013	0.023	30.001	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.054	0.027	33.616	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.005	-0.004	36.344	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.041	-0.024	38.854	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.022	0.014	37.609	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.928	0.969	37.523	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.811	-0.912	31.871	0.035	0.035	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.048	-0.009	31.768	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.053	-0.038	33.703	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.792	-0.904	32.583	0.035	0.035	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.006	-0.004	29.478	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.036	0.033	28.271	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.925	0.974	27.705	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.785	0.877	27.518	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.023	-0.013	23.243	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.033	0.042	22.769	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.010	0.009	23.168	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.005	0.002	18.866	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.027	0.005	18.720	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.023	0.002	18.757	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.016	-0.015	19.879	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.020	0.005	14.863	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.042	0.015	15.044	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.850	0.913	16.215	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.005	0.001	12.767	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.014	0.002	11.938	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.040	-0.033	12.731	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.033	-0.021	13.763	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.054	-0.021	14.684	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.001	0.011	14.085	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.016	0.006	14.747	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.024	-0.013	13.801	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	TRP	0	-0.054	-0.056	7.095	0.086	0.086	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.942	0.982	9.202	-0.114	-0.114	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.049	-0.009	6.961	-0.047	-0.047	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.805	-0.901	2.532	-5.096	-2.163	2.122	-2.466	-2.589	-0.029
133	A	133	MET	0	-0.047	-0.023	4.822	0.903	0.903	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.015	-0.008	7.131	-0.290	-0.290	0.000	0.000	0.000	0.000
135	A	135	HIS	0	0.004	0.016	8.414	0.272	0.272	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.019	-0.006	10.294	-0.116	-0.116	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.055	0.031	11.661	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.689	-0.845	16.389	0.075	0.075	0.000	0.000	0.000	0.000
139	A	139	TRP	0	0.009	0.006	19.822	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.051	-0.020	21.573	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.067	0.024	16.938	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.001	0.015	17.931	0.018	0.018	0.000	0.000	0.000	0.000
143	A	143	MET	0	0.014	0.016	19.588	0.010	0.010	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.028	-0.014	14.953	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.025	0.002	15.274	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.000	0.022	17.374	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.039	-0.068	20.082	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.061	-0.015	13.553	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.769	0.881	18.041	-0.187	-0.187	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.098	-0.098	19.999	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.043	0.003	19.856	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.961	-0.979	21.773	0.078	0.078	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.079	-0.041	16.696	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.009	0.014	16.633	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.808	-0.872	14.781	0.219	0.219	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.028	0.001	8.687	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.013	0.003	8.379	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.042	0.003	10.010	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.004	0.010	9.288	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.022	-0.008	11.764	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.014	-0.015	13.845	0.026	0.026	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.015	-0.016	15.933	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.051	-0.039	16.294	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.110	-0.083	21.180	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.052	0.029	24.559	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.001	0.004	25.716	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.068	-0.030	26.348	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.045	-0.003	25.937	0.007	0.007	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.008	0.009	27.136	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.045	-0.027	28.087	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.039	-0.033	28.210	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.088	0.060	33.355	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.069	0.015	35.135	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.083	-0.036	36.300	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.012	0.005	30.917	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.071	0.040	29.889	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.042	-0.016	32.422	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.880	0.928	33.159	-0.039	-0.039	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.019	0.013	27.659	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.001	0.023	27.758	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.033	0.023	24.695	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.035	0.021	27.155	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.032	0.002	30.188	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	HIS	0	0.005	0.003	27.333	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.049	0.038	27.192	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.105	-0.053	28.776	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.055	0.034	30.873	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.009	-0.010	30.804	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.894	-0.922	26.920	0.095	0.095	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.043	0.028	26.004	0.010	0.010	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.005	-0.018	25.628	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.920	-0.937	28.071	0.057	0.057	0.000	0.000	0.000	0.000
193	A	193	TYR	0	0.028	-0.006	30.477	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.028	0.024	32.502	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.081	-0.038	36.106	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.796	-0.885	34.239	0.043	0.043	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.047	-0.030	29.538	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.021	0.013	28.222	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.002	-0.022	24.144	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.006	0.006	21.594	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.819	0.915	23.030	-0.073	-0.073	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.034	0.001	24.323	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.019	0.011	20.361	0.009	0.009	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.030	-0.024	19.505	0.025	0.025	0.000	0.000	0.000	0.000
205	A	205	GLN	0	0.004	0.008	20.940	0.015	0.015	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.061	-0.035	19.654	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.006	0.022	15.165	0.014	0.014	0.000	0.000	0.000	0.000
208	A	208	THR	0	0.011	0.017	12.479	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.010	0.010	12.067	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.025	0.003	14.173	0.015	0.015	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.054	0.030	13.960	0.009	0.009	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.007	-0.002	16.075	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.002	-0.010	17.349	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.003	-0.013	18.876	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	215	PRO	0	-0.032	-0.014	18.375	0.012	0.012	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.043	-0.006	20.398	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.014	0.001	22.369	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.015	-0.020	20.039	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.936	-0.961	22.118	0.044	0.044	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.791	-0.908	25.025	0.037	0.037	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.062	-0.007	21.864	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.015	0.000	23.903	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.067	-0.047	27.504	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.043	0.007	30.980	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.967	-0.979	33.365	0.034	0.034	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.046	-0.039	28.891	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.026	0.025	28.184	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.089	-0.042	29.001	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.029	0.024	31.433	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.046	-0.027	25.721	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.794	-0.898	27.177	0.066	0.066	0.000	0.000	0.000	0.000
232	A	232	GLY	0	-0.028	-0.003	27.975	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.013	-0.011	24.645	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.028	0.018	22.141	0.010	0.010	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.029	0.020	23.694	0.007	0.007	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.128	-0.067	25.640	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.804	0.867	17.974	-0.204	-0.204	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.049	0.028	20.571	0.019	0.019	0.000	0.000	0.000	0.000
239	A	239	HIS	0	-0.026	-0.006	20.022	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.045	-0.017	15.896	0.006	0.006	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.028	0.002	16.068	0.053	0.053	0.000	0.000	0.000	0.000
242	A	242	HIS	0	0.002	-0.007	13.287	-0.032	-0.032	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.028	0.006	16.099	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.069	-0.027	11.329	-0.026	-0.026	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.002	-0.004	15.692	0.003	0.003	0.000	0.000	0.000	0.000
246	A	246	ASN	0	0.011	0.006	16.578	0.019	0.019	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.055	0.031	17.316	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.079	-0.046	18.438	0.012	0.012	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.821	-0.919	20.135	-0.092	-0.092	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.002	-0.024	21.021	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.876	-0.916	21.379	-0.117	-0.117	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.065	-0.027	24.261	0.008	0.008	0.000	0.000	0.000	0.000
253	A	253	TRP	0	-0.042	-0.019	25.660	0.007	0.007	0.000	0.000	0.000	0.000
254	A	254	ASN	0	0.061	0.020	26.493	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	255	PRO	0	0.012	0.017	28.403	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.045	-0.021	30.455	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	THR	0	0.011	-0.004	29.393	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.793	-0.832	31.739	-0.036	-0.036	0.000	0.000	0.000	0.000
259	A	259	HIS	0	0.073	0.039	31.562	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.076	-0.037	33.013	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.041	-0.006	34.951	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	HIS	1	0.828	0.896	37.951	0.025	0.025	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.834	-0.908	40.008	-0.028	-0.028	0.000	0.000	0.000	0.000
264	A	264	ASN	0	0.004	0.009	34.448	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.085	-0.073	34.282	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.078	0.030	31.878	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.062	0.024	31.409	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.065	-0.038	33.381	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.034	-0.036	35.607	0.004	0.004	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.030	0.020	35.432	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.944	0.992	38.720	0.032	0.032	0.000	0.000	0.000	0.000
272	A	272	ASN	0	0.081	0.015	39.918	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.830	0.922	35.809	0.032	0.032	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.016	-0.002	40.212	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.007	0.004	43.243	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	ASN	0	0.022	0.002	39.150	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.817	0.906	42.056	0.021	0.021	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.827	0.916	43.867	0.019	0.019	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.009	-0.005	43.626	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.021	-0.014	41.277	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.019	0.013	44.420	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.802	-0.890	47.838	-0.015	-0.015	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.049	-0.012	44.714	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	PHE	0	-0.072	-0.062	42.480	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.901	0.963	48.065	0.009	0.009	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.073	-0.019	47.687	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.803	-0.898	51.912	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.888	-0.950	49.478	-0.017	-0.017	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.762	-0.837	50.500	-0.014	-0.014	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.020	-0.004	49.037	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	SER	0	-0.096	-0.053	48.761	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	PRO	0	0.020	0.006	44.956	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.024	0.002	43.305	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.011	-0.003	40.893	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	CYS	0	-0.030	-0.019	38.286	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.032	0.010	38.035	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.033	0.018	34.546	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	SER	0	-0.009	-0.017	34.426	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.937	0.975	33.403	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.002	-0.011	36.058	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	THR	0	0.030	-0.003	36.507	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	TRP	0	0.107	0.052	37.462	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	GLN	0	0.069	0.034	33.168	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.798	0.874	29.665	-0.022	-0.022	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.024	0.023	35.555	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.020	-0.025	38.122	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	ASP	-1	-0.758	-0.844	40.827	0.009	0.009	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.039	-0.018	40.079	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	309	MET	0	-0.009	-0.010	41.015	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.009	-0.002	43.067	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.921	-0.947	46.272	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	ALA	0	-0.039	-0.038	44.872	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	VAL	0	0.018	0.014	46.989	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.786	-0.862	48.495	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.800	-0.857	47.350	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	316	ILE	0	0.026	0.013	44.180	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	VAL	0	0.007	0.001	48.296	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	SER	0	-0.085	-0.035	51.578	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.044	-0.024	47.666	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	GLY	0	-0.003	0.003	51.329	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	GLY	0	-0.037	-0.016	47.972	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	ARG	1	0.804	0.885	47.504	0.015	0.015	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.026	-0.019	42.985	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.013	0.019	42.242	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	VAL	0	-0.007	-0.011	41.138	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.019	0.009	37.741	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	GLY	0	0.007	-0.003	38.279	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.029	0.010	38.445	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	GLY	0	-0.111	-0.049	38.469	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	ASP	-1	-0.849	-0.910	40.084	0.010	0.010	0.000	0.000	0.000	0.000
331	A	331	VAL	0	0.068	0.022	42.723	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	ALA	0	0.012	0.017	46.091	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.013	-0.001	41.728	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.824	-0.915	42.738	0.003	0.003	0.000	0.000	0.000	0.000
335	A	335	GLY	0	-0.001	-0.006	45.728	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	ALA	0	0.005	-0.002	47.947	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.001	-0.001	43.234	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.004	0.000	47.806	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.010	0.012	50.181	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	ALA	0	-0.005	0.008	49.774	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.000	-0.013	49.806	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	SER	0	-0.098	-0.050	51.790	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.851	0.903	53.350	0.002	0.002	0.000	0.000	0.000	0.000
344	A	344	HIS	1	0.810	0.879	52.536	0.004	0.004	0.000	0.000	0.000	0.000
345	A	345	HIS	0	0.090	0.046	53.880	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	346	GLY	0	0.052	0.034	54.304	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	ARG	1	0.760	0.863	51.760	0.010	0.010	0.000	0.000	0.000	0.000
348	A	348	VAL	0	-0.004	-0.015	47.917	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	GLY	0	0.028	0.030	47.813	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	VAL	0	-0.034	-0.023	45.213	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.029	-0.005	43.400	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	ILE	0	0.017	0.003	42.866	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	GLY	0	-0.007	-0.006	41.312	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	TYR	0	-0.012	-0.008	35.419	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	ASN	0	0.034	0.001	37.066	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.780	-0.879	30.653	-0.022	-0.022	0.000	0.000	0.000	0.000
357	A	357	PRO	0	0.040	0.008	34.772	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	358	LEU	0	-0.005	0.014	36.746	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	359	SER	0	0.018	-0.001	33.361	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	HIS	1	0.807	0.887	30.187	0.031	0.031	0.000	0.000	0.000	0.000
361	A	361	LEU	0	0.009	0.008	34.657	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	MET	0	-0.035	-0.024	37.577	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	GLN	0	0.045	0.023	32.081	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	ALA	0	0.008	0.004	35.228	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	365	GLY	0	-0.019	-0.015	36.672	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	366	CYS	0	-0.074	-0.015	38.844	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	ASP	-1	-0.808	-0.878	38.784	-0.023	-0.023	0.000	0.000	0.000	0.000
368	A	368	ALA	0	0.006	-0.013	37.400	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	369	ILE	0	0.008	0.004	33.524	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	ILE	0	-0.030	-0.008	35.965	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	ILE	0	0.008	-0.004	31.400	0.001	0.001	0.000	0.000	0.000	0.000
372	A	372	PRO	0	-0.042	-0.027	34.231	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	SER	0	0.008	-0.001	31.969	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	ARG	1	0.812	0.875	34.040	-0.013	-0.013	0.000	0.000	0.000	0.000
375	A	375	PHE	0	0.064	0.033	27.754	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.836	-0.925	26.733	0.022	0.022	0.000	0.000	0.000	0.000
377	A	377	PRO	0	0.065	0.057	23.549	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	CYS	0	-0.007	0.022	21.634	0.005	0.005	0.000	0.000	0.000	0.000
379	A	379	GLY	0	0.009	0.032	23.670	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	380	LEU	0	0.036	0.010	23.038	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	381	THR	0	0.017	-0.005	26.217	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	382	GLN	0	0.032	0.000	25.394	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	383	LEU	0	0.007	0.009	22.141	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	384	TYR	0	0.030	0.004	25.435	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	385	ALA	0	0.026	0.020	28.377	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	386	LEU	0	-0.007	0.008	26.317	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	387	ARG	1	0.836	0.914	24.925	0.077	0.077	0.000	0.000	0.000	0.000
388	A	388	TYR	0	-0.012	-0.059	28.154	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	389	GLY	0	0.015	0.022	31.613	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	CYS	0	-0.083	-0.006	33.145	0.003	0.003	0.000	0.000	0.000	0.000
391	A	391	ILE	0	0.014	-0.008	33.394	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	392	PRO	0	0.006	0.021	30.519	0.003	0.003	0.000	0.000	0.000	0.000
393	A	393	VAL	0	-0.023	-0.016	33.563	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	VAL	0	-0.011	-0.027	30.523	0.002	0.002	0.000	0.000	0.000	0.000
395	A	395	ALA	0	0.042	0.038	33.909	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	396	ARG	1	0.802	0.883	31.086	0.005	0.005	0.000	0.000	0.000	0.000
397	A	397	THR	0	-0.032	-0.012	30.151	0.002	0.002	0.000	0.000	0.000	0.000
398	A	398	GLY	0	0.068	0.029	26.088	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	399	GLY	0	0.030	0.014	23.859	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	400	LEU	0	-0.065	-0.010	24.667	-0.009	-0.009	0.000	0.000	0.000	0.000
401	A	401	ALA	0	-0.038	-0.031	27.090	-0.007	-0.007	0.000	0.000	0.000	0.000
402	A	402	ASP	-1	-0.769	-0.856	22.276	0.024	0.024	0.000	0.000	0.000	0.000
403	A	403	THR	0	-0.049	-0.042	22.432	-0.009	-0.009	0.000	0.000	0.000	0.000
404	A	404	VAL	0	-0.035	-0.006	24.844	-0.007	-0.007	0.000	0.000	0.000	0.000
405	A	405	ILE	0	0.014	0.021	26.055	0.003	0.003	0.000	0.000	0.000	0.000
406	A	406	ASP	-1	-0.767	-0.878	29.458	-0.015	-0.015	0.000	0.000	0.000	0.000
407	A	407	ALA	0	0.061	0.034	32.975	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	408	ASN	0	-0.024	-0.010	33.698	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	HIS	0	0.065	0.003	37.195	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	410	ALA	0	0.027	0.014	35.093	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	411	ALA	0	0.037	0.030	32.801	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	412	LEU	0	-0.015	-0.012	34.174	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	413	ALA	0	-0.048	-0.017	37.239	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	414	SER	0	-0.057	-0.029	32.817	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	415	LYS	1	0.881	0.942	33.544	0.035	0.035	0.000	0.000	0.000	0.000
416	A	416	ALA	0	0.039	0.014	29.607	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	417	ALA	0	-0.014	0.003	30.228	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	THR	0	0.020	-0.003	28.363	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	GLY	0	0.041	0.007	31.557	0.001	0.001	0.000	0.000	0.000	0.000
420	A	420	VAL	0	-0.075	-0.024	33.508	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	GLN	0	0.026	0.032	28.809	0.001	0.001	0.000	0.000	0.000	0.000
422	A	422	PHE	0	-0.049	-0.034	34.323	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	423	SER	0	0.050	0.018	35.074	0.003	0.003	0.000	0.000	0.000	0.000
424	A	424	PRO	0	-0.007	-0.005	37.047	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	425	VAL	0	0.024	0.012	35.226	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	426	THR	0	0.028	0.012	38.486	0.001	0.001	0.000	0.000	0.000	0.000
427	A	427	LEU	0	0.048	0.023	42.251	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	428	ASP	-1	-0.899	-0.950	44.734	0.000	0.000	0.000	0.000	0.000	0.000
429	A	429	GLY	0	-0.006	0.004	41.544	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	430	LEU	0	0.013	0.008	39.785	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	431	LYS	1	0.953	0.981	41.867	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	432	GLN	0	0.000	-0.004	43.406	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	433	ALA	0	0.017	0.011	39.074	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	434	ILE	0	0.040	0.025	41.116	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	435	ARG	1	0.821	0.875	43.173	0.004	0.004	0.000	0.000	0.000	0.000
436	A	436	ARG	1	0.748	0.870	36.911	0.012	0.012	0.000	0.000	0.000	0.000
437	A	437	THR	0	0.000	-0.010	39.750	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	438	VAL	0	0.015	0.012	41.800	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	439	ARG	1	0.883	0.938	45.111	0.011	0.011	0.000	0.000	0.000	0.000
440	A	440	TYR	0	-0.008	-0.006	39.335	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	TYR	0	-0.006	-0.006	42.676	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	442	HIS	0	-0.049	-0.023	43.815	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	443	ASP	-1	-0.879	-0.934	44.113	-0.025	-0.025	0.000	0.000	0.000	0.000
444	A	444	PRO	0	0.019	-0.004	43.393	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	445	LYS	1	0.925	0.956	42.314	0.025	0.025	0.000	0.000	0.000	0.000
446	A	446	LEU	0	0.010	0.022	39.373	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	447	TRP	0	0.059	0.030	38.557	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	448	THR	0	-0.018	-0.020	37.820	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	449	GLN	0	-0.067	-0.032	35.786	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	450	MET	0	0.025	0.029	33.964	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	451	GLN	0	-0.009	-0.004	32.843	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	452	LYS	1	0.897	0.942	32.285	0.041	0.041	0.000	0.000	0.000	0.000
453	A	453	LEU	0	-0.032	0.012	28.232	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	454	GLY	0	0.087	0.037	28.376	-0.005	-0.005	0.000	0.000	0.000	0.000
455	A	455	MET	0	-0.048	0.003	27.598	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	456	LYS	1	0.807	0.904	26.260	0.067	0.067	0.000	0.000	0.000	0.000
457	A	457	SER	0	-0.039	-0.024	23.863	-0.009	-0.009	0.000	0.000	0.000	0.000
458	A	458	ASP	-1	-0.805	-0.870	17.540	-0.168	-0.168	0.000	0.000	0.000	0.000
459	A	459	VAL	0	0.003	-0.004	19.634	0.004	0.004	0.000	0.000	0.000	0.000
460	A	460	SER	0	0.010	-0.005	17.135	0.008	0.008	0.000	0.000	0.000	0.000
461	A	461	TRP	0	0.075	0.019	14.444	0.006	0.006	0.000	0.000	0.000	0.000
462	A	462	GLU	-1	-0.898	-0.941	12.587	-0.304	-0.304	0.000	0.000	0.000	0.000
463	A	463	LYS	1	0.828	0.907	12.017	0.154	0.154	0.000	0.000	0.000	0.000
464	A	464	SER	0	-0.018	-0.034	12.550	-0.021	-0.021	0.000	0.000	0.000	0.000
465	A	465	ALA	0	0.019	0.006	9.329	0.080	0.080	0.000	0.000	0.000	0.000
466	A	466	GLY	0	0.043	0.043	8.065	0.150	0.150	0.000	0.000	0.000	0.000
467	A	467	LEU	0	-0.047	-0.026	7.611	-0.043	-0.043	0.000	0.000	0.000	0.000
468	A	468	TYR	0	0.023	0.002	8.040	0.033	0.033	0.000	0.000	0.000	0.000
469	A	469	ALA	0	0.050	0.028	3.877	0.339	0.680	0.009	-0.074	-0.276	0.000
470	A	470	ALA	0	-0.035	-0.017	3.534	-1.307	-0.575	0.018	-0.322	-0.427	-0.002
471	A	471	LEU	0	0.008	0.002	5.765	0.005	0.005	0.000	0.000	0.000	0.000
472	A	472	TYR	0	-0.011	-0.052	3.108	-1.824	-1.576	2.973	-0.850	-2.371	0.005
473	A	473	SER	0	-0.015	-0.021	2.500	-2.702	-1.294	1.134	-0.861	-1.681	-0.012
474	A	474	GLN	0	-0.043	-0.015	3.933	-0.091	0.019	0.006	-0.029	-0.087	0.000
475	A	475	LEU	0	0.024	0.014	7.049	-0.137	-0.137	0.000	0.000	0.000	0.000
476	A	476	ILE	0	-0.099	-0.027	2.916	-1.368	-0.547	0.511	-0.219	-1.113	0.001
477	A	477	SER	0	-0.078	-0.040	7.050	-0.436	-0.436	0.000	0.000	0.000	0.000

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