FMO DATABASE

FMODB ID: 6Y15Z

Calculation Name: 1EA9-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EA9

Chain ID: C

ChEMBL ID:

UniProt ID: Q59226

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	583
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13531781.795411
FMO2-HF: Nuclear repulsion	13295101.59133
FMO2-HF: Total energy	-236680.204081
FMO2-MP2: Total energy	-237375.045566

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(C:1:MET)

Summations of interaction energy for fragment #1(C: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.
-23.028	-10.47	16.092	-7.998	-20.654	-0.039

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.004

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	C	3	LEU	0	0.052	0.038	2.824	-2.983	-0.690	0.182	-0.752	-1.723	0.001
4	C	4	GLU	-1	-0.888	-0.956	4.915	0.983	1.152	-0.001	-0.016	-0.152	0.000
5	C	5	ALA	0	-0.042	-0.012	6.958	0.066	0.066	0.000	0.000	0.000	0.000
6	C	6	VAL	0	-0.030	-0.006	5.602	0.014	0.014	0.000	0.000	0.000	0.000
7	C	7	TYR	0	-0.032	-0.016	8.321	0.004	0.004	0.000	0.000	0.000	0.000
8	C	8	HIS	0	0.036	0.015	11.833	-0.011	-0.011	0.000	0.000	0.000	0.000
9	C	9	ARG	1	0.925	0.967	14.294	-0.169	-0.169	0.000	0.000	0.000	0.000
10	C	10	PRO	0	0.025	0.002	18.017	-0.013	-0.013	0.000	0.000	0.000	0.000
11	C	11	ARG	1	0.830	0.910	20.809	-0.112	-0.112	0.000	0.000	0.000	0.000
12	C	12	LYS	1	0.910	0.936	21.891	-0.080	-0.080	0.000	0.000	0.000	0.000
13	C	13	ASN	0	-0.035	-0.011	18.870	-0.001	-0.001	0.000	0.000	0.000	0.000
14	C	14	PHE	0	-0.022	-0.014	14.051	0.000	0.000	0.000	0.000	0.000	0.000
15	C	15	SER	0	-0.002	-0.004	18.040	0.007	0.007	0.000	0.000	0.000	0.000
16	C	16	TYR	0	-0.002	0.025	20.534	-0.005	-0.005	0.000	0.000	0.000	0.000
17	C	17	ALA	0	0.048	0.024	24.081	-0.003	-0.003	0.000	0.000	0.000	0.000
18	C	18	TYR	0	-0.069	-0.061	26.381	-0.001	-0.001	0.000	0.000	0.000	0.000
19	C	19	ASN	0	0.070	0.019	28.144	-0.002	-0.002	0.000	0.000	0.000	0.000
20	C	20	GLY	0	0.031	0.005	30.299	0.004	0.004	0.000	0.000	0.000	0.000
21	C	21	THR	0	-0.075	-0.041	29.482	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	22	THR	0	0.008	0.015	25.643	-0.001	-0.001	0.000	0.000	0.000	0.000
23	C	23	VAL	0	-0.027	-0.020	22.015	0.003	0.003	0.000	0.000	0.000	0.000
24	C	24	HIS	0	0.010	0.016	21.129	-0.001	-0.001	0.000	0.000	0.000	0.000
25	C	25	LEU	0	-0.068	-0.028	16.239	0.015	0.015	0.000	0.000	0.000	0.000
26	C	26	ARG	1	0.889	0.954	15.467	-0.082	-0.082	0.000	0.000	0.000	0.000
27	C	27	ILE	0	-0.022	0.000	8.921	0.048	0.048	0.000	0.000	0.000	0.000
28	C	28	ARG	1	0.893	0.959	10.688	-0.221	-0.221	0.000	0.000	0.000	0.000
29	C	29	THR	0	-0.009	-0.017	5.574	-0.021	-0.021	0.000	0.000	0.000	0.000
30	C	30	LYS	1	0.876	0.934	5.862	-0.776	-0.776	0.000	0.000	0.000	0.000
31	C	31	LYS	1	0.786	0.897	7.829	-0.136	-0.136	0.000	0.000	0.000	0.000
32	C	32	ASP	-1	-0.805	-0.906	8.952	-0.188	-0.188	0.000	0.000	0.000	0.000
33	C	33	ASP	-1	-0.867	-0.916	2.819	-2.373	-1.124	0.432	-0.821	-0.861	-0.009
34	C	34	MET	0	-0.009	0.002	2.269	-2.236	-2.936	4.807	-0.926	-3.182	0.006
35	C	35	THR	0	-0.045	-0.004	5.353	0.092	0.092	0.000	0.000	0.000	0.000
36	C	36	ALA	0	0.017	0.009	6.210	0.190	0.190	0.000	0.000	0.000	0.000
37	C	37	VAL	0	0.006	0.002	6.330	0.235	0.235	0.000	0.000	0.000	0.000
38	C	38	TYR	0	0.004	0.008	8.579	-0.148	-0.148	0.000	0.000	0.000	0.000
39	C	39	ALA	0	0.044	0.025	10.815	0.119	0.119	0.000	0.000	0.000	0.000
40	C	40	LEU	0	-0.067	-0.021	12.243	-0.054	-0.054	0.000	0.000	0.000	0.000
41	C	41	ALA	0	0.018	-0.005	14.070	0.033	0.033	0.000	0.000	0.000	0.000
42	C	42	GLY	0	0.110	0.057	17.686	-0.023	-0.023	0.000	0.000	0.000	0.000
43	C	43	ASP	-1	-0.729	-0.855	21.102	0.045	0.045	0.000	0.000	0.000	0.000
44	C	44	LYS	1	0.836	0.896	23.316	-0.071	-0.071	0.000	0.000	0.000	0.000
45	C	45	TYR	0	-0.072	-0.031	24.327	0.001	0.001	0.000	0.000	0.000	0.000
46	C	46	MET	0	0.008	0.010	26.164	-0.003	-0.003	0.000	0.000	0.000	0.000
47	C	47	TRP	0	0.064	0.050	16.308	-0.002	-0.002	0.000	0.000	0.000	0.000
48	C	48	ASP	-1	-0.902	-0.965	21.835	-0.013	-0.013	0.000	0.000	0.000	0.000
49	C	49	HIS	0	-0.057	-0.044	22.842	-0.007	-0.007	0.000	0.000	0.000	0.000
50	C	50	THR	0	-0.080	-0.047	23.225	0.003	0.003	0.000	0.000	0.000	0.000
51	C	51	MET	0	-0.057	-0.001	17.636	0.005	0.005	0.000	0.000	0.000	0.000
52	C	52	GLU	-1	-0.929	-0.957	18.499	-0.031	-0.031	0.000	0.000	0.000	0.000
53	C	53	TYR	0	-0.018	-0.028	10.799	0.021	0.021	0.000	0.000	0.000	0.000
54	C	54	VAL	0	0.053	0.031	15.228	-0.029	-0.029	0.000	0.000	0.000	0.000
55	C	55	PRO	0	-0.005	-0.025	13.581	0.029	0.029	0.000	0.000	0.000	0.000
56	C	56	MET	0	-0.047	0.010	11.409	0.010	0.010	0.000	0.000	0.000	0.000
57	C	57	THR	0	-0.024	-0.015	13.261	-0.047	-0.047	0.000	0.000	0.000	0.000
58	C	58	LYS	1	0.777	0.893	11.583	0.270	0.270	0.000	0.000	0.000	0.000
59	C	59	LEU	0	-0.016	-0.003	14.637	-0.008	-0.008	0.000	0.000	0.000	0.000
60	C	60	ALA	0	0.007	0.006	16.162	0.005	0.005	0.000	0.000	0.000	0.000
61	C	61	THR	0	-0.028	-0.026	13.384	-0.007	-0.007	0.000	0.000	0.000	0.000
62	C	62	ASP	-1	-0.747	-0.854	15.194	0.066	0.066	0.000	0.000	0.000	0.000
63	C	63	GLU	-1	-0.825	-0.910	15.948	0.058	0.058	0.000	0.000	0.000	0.000
64	C	64	LEU	0	-0.034	-0.026	12.974	0.005	0.005	0.000	0.000	0.000	0.000
65	C	65	PHE	0	-0.066	-0.028	10.579	-0.013	-0.013	0.000	0.000	0.000	0.000
66	C	66	ASP	-1	-0.737	-0.850	9.680	-0.210	-0.210	0.000	0.000	0.000	0.000
67	C	67	TYR	0	-0.010	-0.037	11.065	0.049	0.049	0.000	0.000	0.000	0.000
68	C	68	TRP	0	-0.004	-0.010	8.075	0.047	0.047	0.000	0.000	0.000	0.000
69	C	69	GLU	-1	-0.861	-0.923	13.959	0.031	0.031	0.000	0.000	0.000	0.000
70	C	70	CYS	0	0.013	-0.021	15.997	-0.007	-0.007	0.000	0.000	0.000	0.000
71	C	71	GLU	-1	-0.812	-0.875	18.027	0.013	0.013	0.000	0.000	0.000	0.000
72	C	72	VAL	0	0.012	0.004	20.350	-0.007	-0.007	0.000	0.000	0.000	0.000
73	C	73	THR	0	0.015	-0.002	22.435	0.003	0.003	0.000	0.000	0.000	0.000
74	C	74	PRO	0	-0.005	0.008	23.421	-0.005	-0.005	0.000	0.000	0.000	0.000
75	C	75	PRO	0	0.056	0.028	25.095	0.000	0.000	0.000	0.000	0.000	0.000
76	C	76	TYR	0	-0.054	-0.034	27.889	-0.003	-0.003	0.000	0.000	0.000	0.000
77	C	77	ARG	1	0.931	0.967	28.844	-0.013	-0.013	0.000	0.000	0.000	0.000
78	C	78	ARG	1	0.852	0.903	26.862	-0.026	-0.026	0.000	0.000	0.000	0.000
79	C	79	VAL	0	-0.019	-0.008	20.401	-0.005	-0.005	0.000	0.000	0.000	0.000
80	C	80	LYS	1	0.791	0.921	19.641	-0.112	-0.112	0.000	0.000	0.000	0.000
81	C	81	TYR	0	-0.019	-0.030	15.410	-0.030	-0.030	0.000	0.000	0.000	0.000
82	C	82	GLY	0	0.083	0.045	12.823	0.019	0.019	0.000	0.000	0.000	0.000
83	C	83	PHE	0	-0.014	-0.013	9.545	-0.075	-0.075	0.000	0.000	0.000	0.000
84	C	84	LEU	0	-0.055	-0.023	6.038	0.275	0.275	0.000	0.000	0.000	0.000
85	C	85	LEU	0	0.015	-0.003	3.333	-1.365	-0.556	0.496	-0.311	-0.994	0.003
86	C	86	GLN	0	0.038	0.015	2.789	-2.693	-1.100	1.061	-0.965	-1.689	-0.010
87	C	87	GLN	0	-0.009	-0.022	2.244	-2.209	-0.136	4.256	-1.875	-4.453	-0.016
88	C	88	GLY	0	0.019	0.005	3.503	-0.124	-0.131	0.000	0.177	-0.169	0.000
89	C	89	HIS	0	-0.042	-0.027	6.116	0.348	0.348	0.000	0.000	0.000	0.000
90	C	90	GLU	-1	-0.879	-0.905	2.418	-7.520	-5.356	2.748	-1.444	-3.469	-0.010
91	C	91	LYS	1	0.938	0.950	2.774	-0.845	0.210	0.807	-0.551	-1.312	-0.004
92	C	92	ARG	1	0.818	0.907	2.750	-2.177	-0.515	1.303	-0.506	-2.460	0.000
93	C	93	TRP	0	0.069	0.020	4.029	0.804	1.002	0.001	-0.008	-0.190	0.000
94	C	94	MET	0	-0.051	-0.003	7.311	-0.038	-0.038	0.000	0.000	0.000	0.000
95	C	95	THR	0	-0.054	-0.047	9.132	-0.199	-0.199	0.000	0.000	0.000	0.000
96	C	96	GLU	-1	-0.891	-0.958	12.948	0.226	0.226	0.000	0.000	0.000	0.000
97	C	97	TYR	0	-0.074	-0.037	15.192	-0.018	-0.018	0.000	0.000	0.000	0.000
98	C	98	ASP	-1	-0.822	-0.884	12.417	0.270	0.270	0.000	0.000	0.000	0.000
99	C	99	PHE	0	0.016	0.008	6.157	0.049	0.049	0.000	0.000	0.000	0.000
100	C	100	LEU	0	0.008	0.013	8.790	-0.124	-0.124	0.000	0.000	0.000	0.000
101	C	101	THR	0	-0.006	-0.023	7.261	0.095	0.095	0.000	0.000	0.000	0.000
102	C	102	GLU	-1	-1.006	-0.992	8.345	-0.322	-0.322	0.000	0.000	0.000	0.000
103	C	103	PRO	0	0.008	-0.006	10.883	0.079	0.079	0.000	0.000	0.000	0.000
104	C	104	PRO	0	0.011	-0.007	11.124	-0.002	-0.002	0.000	0.000	0.000	0.000
105	C	105	ALA	0	0.016	0.027	14.301	-0.010	-0.010	0.000	0.000	0.000	0.000
106	C	106	ASN	0	-0.074	-0.045	17.677	-0.008	-0.008	0.000	0.000	0.000	0.000
107	C	107	PRO	0	0.039	0.026	18.509	0.019	0.019	0.000	0.000	0.000	0.000
108	C	108	ASP	-1	-0.861	-0.931	19.778	0.086	0.086	0.000	0.000	0.000	0.000
109	C	109	ARG	1	0.831	0.891	16.706	-0.180	-0.180	0.000	0.000	0.000	0.000
110	C	110	LEU	0	-0.022	0.008	14.342	0.046	0.046	0.000	0.000	0.000	0.000
111	C	111	PHE	0	0.067	0.028	12.559	-0.027	-0.027	0.000	0.000	0.000	0.000
112	C	112	GLU	-1	-0.773	-0.880	17.982	0.067	0.067	0.000	0.000	0.000	0.000
113	C	113	TYR	0	-0.021	0.001	21.429	0.005	0.005	0.000	0.000	0.000	0.000
114	C	114	PRO	0	-0.030	-0.013	23.939	-0.009	-0.009	0.000	0.000	0.000	0.000
115	C	115	PHE	0	0.008	-0.010	27.166	-0.007	-0.007	0.000	0.000	0.000	0.000
116	C	116	ILE	0	-0.028	0.010	26.977	0.004	0.004	0.000	0.000	0.000	0.000
117	C	117	ASN	0	-0.038	-0.025	30.047	-0.006	-0.006	0.000	0.000	0.000	0.000
118	C	118	PRO	0	-0.005	-0.016	33.242	0.001	0.001	0.000	0.000	0.000	0.000
119	C	119	VAL	0	-0.030	-0.008	35.050	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	120	ASP	-1	-0.840	-0.924	32.040	0.045	0.045	0.000	0.000	0.000	0.000
121	C	121	VAL	0	-0.077	-0.017	30.712	0.003	0.003	0.000	0.000	0.000	0.000
122	C	122	PHE	0	0.043	0.025	29.301	-0.003	-0.003	0.000	0.000	0.000	0.000
123	C	123	GLN	0	-0.070	-0.040	32.167	-0.004	-0.004	0.000	0.000	0.000	0.000
124	C	124	PRO	0	0.007	0.019	32.889	-0.001	-0.001	0.000	0.000	0.000	0.000
125	C	125	PRO	0	-0.017	-0.012	36.004	-0.002	-0.002	0.000	0.000	0.000	0.000
126	C	126	ALA	0	0.011	0.004	37.123	0.000	0.000	0.000	0.000	0.000	0.000
127	C	127	TRP	0	0.006	-0.001	38.145	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	128	VAL	0	0.009	0.001	36.761	-0.001	-0.001	0.000	0.000	0.000	0.000
129	C	129	LYS	1	0.833	0.930	32.941	-0.007	-0.007	0.000	0.000	0.000	0.000
130	C	130	ASP	-1	-0.860	-0.916	37.126	0.001	0.001	0.000	0.000	0.000	0.000
131	C	131	ALA	0	-0.025	0.006	40.171	-0.001	-0.001	0.000	0.000	0.000	0.000
132	C	132	ILE	0	0.001	-0.009	40.363	0.000	0.000	0.000	0.000	0.000	0.000
133	C	133	PHE	0	0.030	-0.008	41.496	0.000	0.000	0.000	0.000	0.000	0.000
134	C	134	TYR	0	-0.051	-0.048	43.448	0.000	0.000	0.000	0.000	0.000	0.000
135	C	135	GLN	0	-0.005	-0.008	42.753	0.001	0.001	0.000	0.000	0.000	0.000
136	C	136	ILE	0	0.021	-0.002	46.282	0.000	0.000	0.000	0.000	0.000	0.000
137	C	137	PHE	0	0.029	0.014	49.929	0.001	0.001	0.000	0.000	0.000	0.000
138	C	138	PRO	0	-0.013	-0.018	51.662	-0.001	-0.001	0.000	0.000	0.000	0.000
139	C	139	GLU	-1	-0.712	-0.844	55.139	0.016	0.016	0.000	0.000	0.000	0.000
140	C	140	ARG	1	0.743	0.865	54.804	-0.018	-0.018	0.000	0.000	0.000	0.000
141	C	141	PHE	0	0.034	0.036	53.113	0.000	0.000	0.000	0.000	0.000	0.000
142	C	142	ALA	0	0.009	-0.010	55.954	-0.001	-0.001	0.000	0.000	0.000	0.000
143	C	143	ASN	0	-0.015	-0.012	59.435	0.000	0.000	0.000	0.000	0.000	0.000
144	C	144	GLY	0	0.001	0.008	62.877	-0.001	-0.001	0.000	0.000	0.000	0.000
145	C	145	ASP	-1	-0.901	-0.937	65.060	0.009	0.009	0.000	0.000	0.000	0.000
146	C	146	THR	0	-0.002	0.003	66.942	0.000	0.000	0.000	0.000	0.000	0.000
147	C	147	ARG	1	0.773	0.880	69.070	-0.009	-0.009	0.000	0.000	0.000	0.000
148	C	148	ASN	0	0.034	0.039	64.355	0.000	0.000	0.000	0.000	0.000	0.000
149	C	149	ASP	-1	-0.776	-0.899	63.947	0.015	0.015	0.000	0.000	0.000	0.000
150	C	150	PRO	0	-0.105	-0.055	67.009	0.000	0.000	0.000	0.000	0.000	0.000
151	C	151	GLU	-1	-0.888	-0.938	63.909	0.016	0.016	0.000	0.000	0.000	0.000
152	C	152	GLY	0	-0.002	0.014	63.959	0.000	0.000	0.000	0.000	0.000	0.000
153	C	153	THR	0	-0.015	-0.012	64.580	0.000	0.000	0.000	0.000	0.000	0.000
154	C	154	LEU	0	0.006	-0.012	61.764	0.000	0.000	0.000	0.000	0.000	0.000
155	C	155	PRO	0	-0.001	-0.009	59.363	0.000	0.000	0.000	0.000	0.000	0.000
156	C	156	TRP	0	0.026	0.020	59.600	-0.001	-0.001	0.000	0.000	0.000	0.000
157	C	157	GLY	0	0.014	0.016	59.740	0.000	0.000	0.000	0.000	0.000	0.000
158	C	158	SER	0	-0.031	-0.022	57.645	0.000	0.000	0.000	0.000	0.000	0.000
159	C	159	ALA	0	0.047	0.020	54.340	0.000	0.000	0.000	0.000	0.000	0.000
160	C	160	ASP	-1	-0.924	-0.952	53.773	0.019	0.019	0.000	0.000	0.000	0.000
161	C	161	PRO	0	-0.079	-0.035	54.030	0.000	0.000	0.000	0.000	0.000	0.000
162	C	162	THR	0	-0.032	-0.028	55.376	0.001	0.001	0.000	0.000	0.000	0.000
163	C	163	PRO	0	0.075	0.050	55.599	0.001	0.001	0.000	0.000	0.000	0.000
164	C	164	SER	0	-0.002	-0.020	55.320	0.000	0.000	0.000	0.000	0.000	0.000
165	C	165	CYS	0	-0.048	-0.013	56.787	0.000	0.000	0.000	0.000	0.000	0.000
166	C	166	PHE	0	0.017	0.009	59.126	0.001	0.001	0.000	0.000	0.000	0.000
167	C	167	PHE	0	-0.066	-0.038	58.853	0.000	0.000	0.000	0.000	0.000	0.000
168	C	168	GLY	0	0.041	0.018	61.548	0.000	0.000	0.000	0.000	0.000	0.000
169	C	169	GLY	0	-0.054	-0.020	59.233	-0.001	-0.001	0.000	0.000	0.000	0.000
170	C	170	ASP	-1	-0.722	-0.877	59.910	0.011	0.011	0.000	0.000	0.000	0.000
171	C	171	LEU	0	-0.012	-0.005	56.603	0.000	0.000	0.000	0.000	0.000	0.000
172	C	172	GLN	0	-0.041	-0.039	59.534	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	173	GLY	0	0.053	0.011	61.411	-0.001	-0.001	0.000	0.000	0.000	0.000
174	C	174	VAL	0	-0.058	-0.038	54.948	0.000	0.000	0.000	0.000	0.000	0.000
175	C	175	ILE	0	-0.043	-0.017	57.989	-0.001	-0.001	0.000	0.000	0.000	0.000
176	C	176	ASP	-1	-0.863	-0.914	60.011	0.007	0.007	0.000	0.000	0.000	0.000
177	C	177	HIS	1	0.780	0.895	57.930	-0.009	-0.009	0.000	0.000	0.000	0.000
178	C	178	LEU	0	0.065	0.033	54.461	0.000	0.000	0.000	0.000	0.000	0.000
179	C	179	ASP	-1	-0.842	-0.899	56.106	0.003	0.003	0.000	0.000	0.000	0.000
180	C	180	HIS	0	0.018	0.011	53.796	-0.001	-0.001	0.000	0.000	0.000	0.000
181	C	181	LEU	0	0.016	0.006	51.475	0.000	0.000	0.000	0.000	0.000	0.000
182	C	182	SER	0	0.019	0.021	52.156	0.000	0.000	0.000	0.000	0.000	0.000
183	C	183	LYS	1	0.777	0.896	53.674	-0.005	-0.005	0.000	0.000	0.000	0.000
184	C	184	LEU	0	-0.073	-0.022	48.265	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	185	GLY	0	-0.035	-0.035	49.609	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	186	VAL	0	-0.015	-0.002	47.395	0.000	0.000	0.000	0.000	0.000	0.000
187	C	187	ASN	0	-0.022	-0.017	44.990	-0.001	-0.001	0.000	0.000	0.000	0.000
188	C	188	ALA	0	0.010	0.019	44.223	0.000	0.000	0.000	0.000	0.000	0.000
189	C	189	VAL	0	-0.005	0.005	46.359	0.000	0.000	0.000	0.000	0.000	0.000
190	C	190	TYR	0	-0.043	-0.043	43.584	0.001	0.001	0.000	0.000	0.000	0.000
191	C	191	PHE	0	0.025	0.015	46.617	0.000	0.000	0.000	0.000	0.000	0.000
192	C	192	THR	0	0.048	0.006	47.451	0.001	0.001	0.000	0.000	0.000	0.000
193	C	193	PRO	0	-0.102	-0.029	48.832	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	194	LEU	0	0.037	-0.005	51.377	0.000	0.000	0.000	0.000	0.000	0.000
195	C	195	PHE	0	-0.025	-0.004	50.976	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	196	LYS	1	0.825	0.905	56.130	-0.016	-0.016	0.000	0.000	0.000	0.000
197	C	197	ALA	0	0.003	0.012	56.165	0.001	0.001	0.000	0.000	0.000	0.000
198	C	198	THR	0	-0.090	-0.065	58.231	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	199	THR	0	-0.034	-0.026	55.580	0.000	0.000	0.000	0.000	0.000	0.000
200	C	200	ASN	0	-0.011	-0.001	55.497	0.001	0.001	0.000	0.000	0.000	0.000
201	C	201	HIS	0	0.040	0.007	51.529	0.000	0.000	0.000	0.000	0.000	0.000
202	C	202	LYS	1	0.834	0.933	53.031	-0.017	-0.017	0.000	0.000	0.000	0.000
203	C	203	TYR	0	-0.008	-0.047	46.782	0.000	0.000	0.000	0.000	0.000	0.000
204	C	204	ASP	-1	-0.800	-0.870	51.431	0.023	0.023	0.000	0.000	0.000	0.000
205	C	205	THR	0	-0.031	-0.009	52.056	-0.001	-0.001	0.000	0.000	0.000	0.000
206	C	206	GLU	-1	-0.810	-0.915	55.024	0.018	0.018	0.000	0.000	0.000	0.000
207	C	207	ASP	-1	-0.828	-0.954	57.738	0.019	0.019	0.000	0.000	0.000	0.000
208	C	208	TYR	0	-0.036	-0.020	50.190	0.000	0.000	0.000	0.000	0.000	0.000
209	C	209	PHE	0	-0.043	-0.013	55.211	0.000	0.000	0.000	0.000	0.000	0.000
210	C	210	GLN	0	-0.007	0.002	58.031	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	211	ILE	0	-0.013	0.008	57.048	0.001	0.001	0.000	0.000	0.000	0.000
212	C	212	ASP	-1	-0.776	-0.900	58.601	0.016	0.016	0.000	0.000	0.000	0.000
213	C	213	PRO	0	-0.012	-0.013	60.455	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	214	GLN	0	-0.053	-0.018	61.924	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	215	PHE	0	-0.042	-0.016	55.815	0.000	0.000	0.000	0.000	0.000	0.000
216	C	216	GLY	0	0.032	0.021	61.315	-0.001	-0.001	0.000	0.000	0.000	0.000
217	C	217	ASP	-1	-0.846	-0.917	62.721	0.012	0.012	0.000	0.000	0.000	0.000
218	C	218	LYS	1	0.901	0.915	60.043	-0.011	-0.011	0.000	0.000	0.000	0.000
219	C	219	ASP	-1	-0.835	-0.891	60.435	0.010	0.010	0.000	0.000	0.000	0.000
220	C	220	THR	0	-0.063	-0.036	62.079	0.000	0.000	0.000	0.000	0.000	0.000
221	C	221	LEU	0	0.053	0.019	54.833	0.000	0.000	0.000	0.000	0.000	0.000
222	C	222	LYS	1	0.840	0.904	57.673	-0.010	-0.010	0.000	0.000	0.000	0.000
223	C	223	LYS	1	0.883	0.948	58.943	-0.008	-0.008	0.000	0.000	0.000	0.000
224	C	224	LEU	0	-0.013	-0.002	55.016	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	225	VAL	0	0.043	0.018	53.143	0.000	0.000	0.000	0.000	0.000	0.000
226	C	226	ASP	-1	-0.807	-0.886	55.188	0.008	0.008	0.000	0.000	0.000	0.000
227	C	227	LEU	0	-0.024	-0.009	57.329	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	228	CYS	0	-0.084	-0.041	52.500	0.000	0.000	0.000	0.000	0.000	0.000
229	C	229	HIS	0	0.006	-0.013	50.471	-0.001	-0.001	0.000	0.000	0.000	0.000
230	C	230	GLU	-1	-0.976	-0.977	53.765	0.004	0.004	0.000	0.000	0.000	0.000
231	C	231	ARG	1	0.730	0.843	54.511	-0.006	-0.006	0.000	0.000	0.000	0.000
232	C	232	GLY	0	-0.019	0.003	51.463	0.000	0.000	0.000	0.000	0.000	0.000
233	C	233	ILE	0	-0.109	-0.048	48.943	0.000	0.000	0.000	0.000	0.000	0.000
234	C	234	ARG	1	0.810	0.893	45.628	-0.011	-0.011	0.000	0.000	0.000	0.000
235	C	235	VAL	0	-0.011	-0.024	48.270	0.000	0.000	0.000	0.000	0.000	0.000
236	C	236	LEU	0	-0.043	0.008	42.466	0.000	0.000	0.000	0.000	0.000	0.000
237	C	237	LEU	0	0.049	0.023	47.013	0.000	0.000	0.000	0.000	0.000	0.000
238	C	238	ASP	-1	-0.681	-0.810	45.491	0.027	0.027	0.000	0.000	0.000	0.000
239	C	239	ALA	0	-0.010	0.002	45.109	-0.001	-0.001	0.000	0.000	0.000	0.000
240	C	240	VAL	0	-0.033	-0.004	45.791	0.002	0.002	0.000	0.000	0.000	0.000
241	C	241	PHE	0	0.008	-0.012	45.461	0.000	0.000	0.000	0.000	0.000	0.000
242	C	242	ASN	0	-0.027	-0.014	43.794	0.001	0.001	0.000	0.000	0.000	0.000
243	C	243	HIS	0	-0.006	-0.014	45.203	0.002	0.002	0.000	0.000	0.000	0.000
244	C	244	SER	0	-0.007	0.000	49.070	-0.001	-0.001	0.000	0.000	0.000	0.000
245	C	245	GLY	0	0.073	0.034	52.730	0.001	0.001	0.000	0.000	0.000	0.000
246	C	246	ARG	1	0.859	0.938	55.336	-0.023	-0.023	0.000	0.000	0.000	0.000
247	C	247	THR	0	-0.010	-0.012	57.716	0.000	0.000	0.000	0.000	0.000	0.000
248	C	248	PHE	0	0.017	0.020	55.171	-0.001	-0.001	0.000	0.000	0.000	0.000
249	C	249	PRO	0	0.020	0.013	58.733	0.000	0.000	0.000	0.000	0.000	0.000
250	C	250	PRO	0	-0.023	-0.013	57.558	0.000	0.000	0.000	0.000	0.000	0.000
251	C	251	PHE	0	0.046	0.017	56.046	0.000	0.000	0.000	0.000	0.000	0.000
252	C	252	VAL	0	-0.009	-0.001	58.756	0.000	0.000	0.000	0.000	0.000	0.000
253	C	253	ASP	-1	-0.821	-0.913	61.846	0.021	0.021	0.000	0.000	0.000	0.000
254	C	254	VAL	0	0.004	0.000	57.718	0.000	0.000	0.000	0.000	0.000	0.000
255	C	255	LEU	0	-0.035	-0.016	59.909	0.000	0.000	0.000	0.000	0.000	0.000
256	C	256	LYS	1	0.872	0.937	62.496	-0.018	-0.018	0.000	0.000	0.000	0.000
257	C	257	ASN	0	-0.067	-0.034	64.816	-0.001	-0.001	0.000	0.000	0.000	0.000
258	C	258	GLY	0	0.023	0.021	62.695	0.000	0.000	0.000	0.000	0.000	0.000
259	C	259	GLU	-1	-0.945	-0.963	61.701	0.024	0.024	0.000	0.000	0.000	0.000
260	C	260	LYS	1	0.893	0.938	62.196	-0.020	-0.020	0.000	0.000	0.000	0.000
261	C	261	SER	0	-0.006	-0.005	61.223	-0.001	-0.001	0.000	0.000	0.000	0.000
262	C	262	LYS	1	0.941	0.981	61.471	-0.019	-0.019	0.000	0.000	0.000	0.000
263	C	263	TYR	0	-0.017	-0.015	58.380	0.000	0.000	0.000	0.000	0.000	0.000
264	C	264	LYS	1	0.849	0.913	56.103	-0.028	-0.028	0.000	0.000	0.000	0.000
265	C	265	ASP	-1	-0.842	-0.906	53.738	0.030	0.030	0.000	0.000	0.000	0.000
266	C	266	TRP	0	-0.031	-0.023	52.790	0.001	0.001	0.000	0.000	0.000	0.000
267	C	267	PHE	0	0.019	0.017	51.302	0.000	0.000	0.000	0.000	0.000	0.000
268	C	268	HIS	0	0.010	0.006	46.952	0.001	0.001	0.000	0.000	0.000	0.000
269	C	269	ILE	0	0.014	0.008	50.956	0.000	0.000	0.000	0.000	0.000	0.000
270	C	270	ARG	1	0.819	0.905	47.234	-0.037	-0.037	0.000	0.000	0.000	0.000
271	C	271	SER	0	-0.029	-0.010	53.417	0.000	0.000	0.000	0.000	0.000	0.000
272	C	272	LEU	0	-0.008	0.004	57.107	0.000	0.000	0.000	0.000	0.000	0.000
273	C	273	PRO	0	0.004	0.011	60.334	-0.001	-0.001	0.000	0.000	0.000	0.000
274	C	274	LEU	0	0.003	-0.006	57.969	0.001	0.001	0.000	0.000	0.000	0.000
275	C	275	GLU	-1	-0.955	-0.975	59.919	0.024	0.024	0.000	0.000	0.000	0.000
276	C	276	VAL	0	-0.002	-0.015	55.380	0.001	0.001	0.000	0.000	0.000	0.000
277	C	277	VAL	0	-0.047	-0.039	58.114	0.000	0.000	0.000	0.000	0.000	0.000
278	C	278	ASP	-1	-0.917	-0.951	57.417	0.029	0.029	0.000	0.000	0.000	0.000
279	C	279	GLY	0	-0.027	0.012	55.472	0.001	0.001	0.000	0.000	0.000	0.000
280	C	280	ILE	0	-0.002	-0.019	49.763	0.001	0.001	0.000	0.000	0.000	0.000
281	C	281	PRO	0	0.014	0.012	50.978	-0.001	-0.001	0.000	0.000	0.000	0.000
282	C	282	THR	0	0.001	0.017	52.212	0.002	0.002	0.000	0.000	0.000	0.000
283	C	283	TYR	0	-0.044	-0.049	52.551	-0.001	-0.001	0.000	0.000	0.000	0.000
284	C	284	ASP	-1	-0.865	-0.934	46.425	0.040	0.040	0.000	0.000	0.000	0.000
285	C	285	THR	0	-0.040	-0.018	48.123	-0.002	-0.002	0.000	0.000	0.000	0.000
286	C	286	PHE	0	0.008	0.005	43.416	0.001	0.001	0.000	0.000	0.000	0.000
287	C	287	ALA	0	0.044	0.019	44.729	0.002	0.002	0.000	0.000	0.000	0.000
288	C	288	PHE	0	-0.062	-0.040	44.929	0.001	0.001	0.000	0.000	0.000	0.000
289	C	289	GLU	-1	-0.804	-0.887	49.321	0.027	0.027	0.000	0.000	0.000	0.000
290	C	290	PRO	0	0.021	0.005	51.774	0.000	0.000	0.000	0.000	0.000	0.000
291	C	291	LEU	0	-0.037	-0.033	54.680	-0.001	-0.001	0.000	0.000	0.000	0.000
292	C	292	MET	0	-0.002	0.015	48.703	-0.001	-0.001	0.000	0.000	0.000	0.000
293	C	293	PRO	0	-0.022	-0.003	50.519	0.002	0.002	0.000	0.000	0.000	0.000
294	C	294	LYS	1	0.854	0.914	42.853	-0.041	-0.041	0.000	0.000	0.000	0.000
295	C	295	LEU	0	-0.020	-0.007	48.443	-0.001	-0.001	0.000	0.000	0.000	0.000
296	C	296	ASN	0	-0.018	-0.012	47.376	0.003	0.003	0.000	0.000	0.000	0.000
297	C	297	THR	0	0.003	-0.023	44.881	0.000	0.000	0.000	0.000	0.000	0.000
298	C	298	GLU	-1	-0.992	-0.988	44.151	0.041	0.041	0.000	0.000	0.000	0.000
299	C	299	HIS	0	-0.002	0.000	46.573	-0.001	-0.001	0.000	0.000	0.000	0.000
300	C	300	PRO	0	-0.005	-0.011	50.445	0.000	0.000	0.000	0.000	0.000	0.000
301	C	301	ASP	-1	-0.846	-0.928	51.819	0.023	0.023	0.000	0.000	0.000	0.000
302	C	302	VAL	0	-0.011	0.009	49.742	-0.001	-0.001	0.000	0.000	0.000	0.000
303	C	303	LYS	1	0.827	0.901	44.766	-0.035	-0.035	0.000	0.000	0.000	0.000
304	C	304	GLU	-1	-0.794	-0.881	49.793	0.021	0.021	0.000	0.000	0.000	0.000
305	C	305	TYR	0	-0.039	-0.028	52.663	-0.001	-0.001	0.000	0.000	0.000	0.000
306	C	306	LEU	0	0.040	0.021	48.106	-0.001	-0.001	0.000	0.000	0.000	0.000
307	C	307	LEU	0	-0.040	-0.014	46.136	0.000	0.000	0.000	0.000	0.000	0.000
308	C	308	LYS	1	0.796	0.875	49.717	-0.022	-0.022	0.000	0.000	0.000	0.000
309	C	309	ALA	0	0.031	0.026	51.936	-0.001	-0.001	0.000	0.000	0.000	0.000
310	C	310	ALA	0	-0.012	-0.013	47.518	-0.001	-0.001	0.000	0.000	0.000	0.000
311	C	311	GLU	-1	-0.888	-0.938	49.638	0.018	0.018	0.000	0.000	0.000	0.000
312	C	312	TYR	0	-0.057	-0.005	51.192	-0.001	-0.001	0.000	0.000	0.000	0.000
313	C	313	TRP	0	0.017	-0.009	52.190	-0.001	-0.001	0.000	0.000	0.000	0.000
314	C	314	ILE	0	-0.023	-0.010	47.372	-0.001	-0.001	0.000	0.000	0.000	0.000
315	C	315	ARG	1	0.752	0.854	51.741	-0.017	-0.017	0.000	0.000	0.000	0.000
316	C	316	GLU	-1	-0.841	-0.921	54.602	0.013	0.013	0.000	0.000	0.000	0.000
317	C	317	THR	0	-0.074	-0.042	54.885	-0.001	-0.001	0.000	0.000	0.000	0.000
318	C	318	GLY	0	0.007	0.017	53.471	0.000	0.000	0.000	0.000	0.000	0.000
319	C	319	ILE	0	-0.032	0.003	49.168	0.000	0.000	0.000	0.000	0.000	0.000
320	C	320	ASP	-1	-0.761	-0.866	46.107	0.013	0.013	0.000	0.000	0.000	0.000
321	C	321	GLY	0	0.022	-0.002	44.547	0.001	0.001	0.000	0.000	0.000	0.000
322	C	322	TRP	0	-0.074	-0.044	43.860	0.000	0.000	0.000	0.000	0.000	0.000
323	C	323	ARG	1	0.853	0.920	40.927	-0.028	-0.028	0.000	0.000	0.000	0.000
324	C	324	LEU	0	-0.052	-0.033	39.238	0.000	0.000	0.000	0.000	0.000	0.000
325	C	325	ASP	-1	-0.795	-0.914	41.268	0.033	0.033	0.000	0.000	0.000	0.000
326	C	326	VAL	0	0.016	0.013	40.478	0.000	0.000	0.000	0.000	0.000	0.000
327	C	327	ALA	0	0.006	0.004	37.536	0.001	0.001	0.000	0.000	0.000	0.000
328	C	328	ASN	0	-0.059	-0.033	34.980	-0.001	-0.001	0.000	0.000	0.000	0.000
329	C	329	GLU	-1	-0.805	-0.885	36.851	0.045	0.045	0.000	0.000	0.000	0.000
330	C	330	VAL	0	-0.030	0.014	39.858	-0.001	-0.001	0.000	0.000	0.000	0.000
331	C	331	SER	0	-0.003	0.007	39.242	0.002	0.002	0.000	0.000	0.000	0.000
332	C	332	HIS	0	0.051	0.007	33.601	-0.003	-0.003	0.000	0.000	0.000	0.000
333	C	333	GLN	0	-0.061	-0.040	37.494	0.002	0.002	0.000	0.000	0.000	0.000
334	C	334	PHE	0	0.020	0.020	39.886	-0.002	-0.002	0.000	0.000	0.000	0.000
335	C	335	TRP	0	0.038	0.000	37.947	-0.003	-0.003	0.000	0.000	0.000	0.000
336	C	336	ARG	1	0.810	0.907	33.854	-0.055	-0.055	0.000	0.000	0.000	0.000
337	C	337	GLU	-1	-0.836	-0.885	39.690	0.033	0.033	0.000	0.000	0.000	0.000
338	C	338	PHE	0	0.045	0.012	42.230	-0.002	-0.002	0.000	0.000	0.000	0.000
339	C	339	ARG	1	0.830	0.919	34.714	-0.038	-0.038	0.000	0.000	0.000	0.000
340	C	340	ARG	1	0.895	0.948	41.611	-0.028	-0.028	0.000	0.000	0.000	0.000
341	C	341	VAL	0	0.011	0.002	43.518	-0.002	-0.002	0.000	0.000	0.000	0.000
342	C	342	VAL	0	0.018	-0.001	43.690	-0.002	-0.002	0.000	0.000	0.000	0.000
343	C	343	LYS	1	0.792	0.894	39.632	-0.025	-0.025	0.000	0.000	0.000	0.000
344	C	344	GLN	0	-0.049	-0.033	44.598	0.000	0.000	0.000	0.000	0.000	0.000
345	C	345	ALA	0	-0.021	0.001	47.601	-0.001	-0.001	0.000	0.000	0.000	0.000
346	C	346	ASN	0	0.025	-0.001	47.439	-0.002	-0.002	0.000	0.000	0.000	0.000
347	C	347	PRO	0	-0.005	0.003	43.784	0.001	0.001	0.000	0.000	0.000	0.000
348	C	348	ASP	-1	-0.806	-0.904	42.602	0.014	0.014	0.000	0.000	0.000	0.000
349	C	349	ALA	0	0.012	0.024	43.610	0.000	0.000	0.000	0.000	0.000	0.000
350	C	350	TYR	0	-0.025	-0.016	36.356	0.002	0.002	0.000	0.000	0.000	0.000
351	C	351	ILE	0	-0.007	-0.007	38.833	0.000	0.000	0.000	0.000	0.000	0.000
352	C	352	LEU	0	0.016	0.023	37.015	0.002	0.002	0.000	0.000	0.000	0.000
353	C	353	GLY	0	0.054	0.022	37.012	-0.001	-0.001	0.000	0.000	0.000	0.000
354	C	354	GLU	-1	-0.779	-0.888	36.918	0.033	0.033	0.000	0.000	0.000	0.000
355	C	355	VAL	0	-0.026	-0.021	32.344	0.002	0.002	0.000	0.000	0.000	0.000
356	C	356	TRP	0	-0.037	-0.023	33.413	0.001	0.001	0.000	0.000	0.000	0.000
357	C	357	HIS	0	-0.028	-0.017	29.538	-0.001	-0.001	0.000	0.000	0.000	0.000
358	C	358	GLU	-1	-0.801	-0.885	24.065	0.078	0.078	0.000	0.000	0.000	0.000
359	C	359	SER	0	0.057	0.013	27.342	0.000	0.000	0.000	0.000	0.000	0.000
360	C	360	SER	0	0.019	-0.023	25.092	-0.001	-0.001	0.000	0.000	0.000	0.000
361	C	361	ILE	0	-0.103	-0.051	26.612	0.001	0.001	0.000	0.000	0.000	0.000
362	C	362	TRP	0	0.037	0.024	29.175	0.001	0.001	0.000	0.000	0.000	0.000
363	C	363	LEU	0	-0.033	-0.007	28.893	-0.005	-0.005	0.000	0.000	0.000	0.000
364	C	364	GLU	-1	-0.773	-0.881	26.619	0.086	0.086	0.000	0.000	0.000	0.000
365	C	365	GLY	0	-0.004	-0.001	29.486	0.000	0.000	0.000	0.000	0.000	0.000
366	C	366	ASP	-1	-0.817	-0.889	32.471	0.052	0.052	0.000	0.000	0.000	0.000
367	C	367	GLN	0	-0.079	-0.046	33.195	-0.004	-0.004	0.000	0.000	0.000	0.000
368	C	368	PHE	0	0.041	0.000	34.469	-0.003	-0.003	0.000	0.000	0.000	0.000
369	C	369	ASP	-1	-0.800	-0.882	34.500	0.029	0.029	0.000	0.000	0.000	0.000
370	C	370	ALA	0	0.001	-0.002	33.323	0.000	0.000	0.000	0.000	0.000	0.000
371	C	371	VAL	0	0.008	-0.004	31.683	0.001	0.001	0.000	0.000	0.000	0.000
372	C	372	MET	0	-0.012	-0.002	34.416	-0.003	-0.003	0.000	0.000	0.000	0.000
373	C	373	ASN	0	-0.011	0.011	28.887	0.006	0.006	0.000	0.000	0.000	0.000
374	C	374	TYR	0	0.068	0.012	32.303	-0.002	-0.002	0.000	0.000	0.000	0.000
375	C	375	PRO	0	-0.006	-0.001	27.577	0.000	0.000	0.000	0.000	0.000	0.000
376	C	376	PHE	0	-0.004	0.021	28.823	-0.001	-0.001	0.000	0.000	0.000	0.000
377	C	377	THR	0	-0.029	-0.021	30.116	-0.001	-0.001	0.000	0.000	0.000	0.000
378	C	378	ASN	0	-0.039	-0.023	30.143	0.000	0.000	0.000	0.000	0.000	0.000
379	C	379	ALA	0	-0.001	0.011	27.852	0.001	0.001	0.000	0.000	0.000	0.000
380	C	380	VAL	0	-0.006	-0.013	29.568	-0.002	-0.002	0.000	0.000	0.000	0.000
381	C	381	LEU	0	-0.008	-0.001	32.615	-0.002	-0.002	0.000	0.000	0.000	0.000
382	C	382	ASP	-1	-0.815	-0.923	30.808	0.039	0.039	0.000	0.000	0.000	0.000
383	C	383	PHE	0	-0.070	-0.020	30.118	-0.001	-0.001	0.000	0.000	0.000	0.000
384	C	384	PHE	0	0.013	-0.015	32.134	-0.002	-0.002	0.000	0.000	0.000	0.000
385	C	385	ILE	0	-0.034	-0.015	35.466	-0.001	-0.001	0.000	0.000	0.000	0.000
386	C	386	HIS	0	0.033	0.020	35.240	-0.002	-0.002	0.000	0.000	0.000	0.000
387	C	387	GLN	0	-0.142	-0.061	34.254	0.001	0.001	0.000	0.000	0.000	0.000
388	C	388	ILE	0	-0.018	-0.003	31.412	0.000	0.000	0.000	0.000	0.000	0.000
389	C	389	ALA	0	-0.029	-0.006	28.252	0.003	0.003	0.000	0.000	0.000	0.000
390	C	390	ASP	-1	-0.836	-0.914	25.217	0.024	0.024	0.000	0.000	0.000	0.000
391	C	391	ALA	0	0.036	0.007	27.400	0.000	0.000	0.000	0.000	0.000	0.000
392	C	392	GLU	-1	-0.766	-0.849	20.654	0.009	0.009	0.000	0.000	0.000	0.000
393	C	393	LYS	1	0.869	0.925	22.677	-0.063	-0.063	0.000	0.000	0.000	0.000
394	C	394	PHE	0	0.024	0.022	24.183	0.002	0.002	0.000	0.000	0.000	0.000
395	C	395	SER	0	-0.051	-0.038	22.051	-0.002	-0.002	0.000	0.000	0.000	0.000
396	C	396	PHE	0	-0.018	-0.023	18.551	0.001	0.001	0.000	0.000	0.000	0.000
397	C	397	MET	0	-0.033	-0.005	20.974	0.006	0.006	0.000	0.000	0.000	0.000
398	C	398	LEU	0	-0.011	0.012	23.711	0.004	0.004	0.000	0.000	0.000	0.000
399	C	399	GLY	0	0.020	0.011	19.606	-0.006	-0.006	0.000	0.000	0.000	0.000
400	C	400	LYS	1	0.806	0.879	16.615	-0.072	-0.072	0.000	0.000	0.000	0.000
401	C	401	GLN	0	-0.045	-0.042	19.774	0.009	0.009	0.000	0.000	0.000	0.000
402	C	402	LEU	0	-0.009	0.018	21.512	0.002	0.002	0.000	0.000	0.000	0.000
403	C	403	ALA	0	0.009	0.000	17.261	0.001	0.001	0.000	0.000	0.000	0.000
404	C	404	GLY	0	0.003	0.009	19.357	0.013	0.013	0.000	0.000	0.000	0.000
405	C	405	TYR	0	0.017	0.014	21.196	0.008	0.008	0.000	0.000	0.000	0.000
406	C	406	PRO	0	0.030	0.015	22.741	-0.001	-0.001	0.000	0.000	0.000	0.000
407	C	407	ARG	1	0.783	0.891	23.262	-0.012	-0.012	0.000	0.000	0.000	0.000
408	C	408	GLN	0	0.044	0.001	25.538	-0.002	-0.002	0.000	0.000	0.000	0.000
409	C	409	ALA	0	0.025	0.017	27.821	-0.002	-0.002	0.000	0.000	0.000	0.000
410	C	410	SER	0	-0.016	-0.034	25.466	-0.001	-0.001	0.000	0.000	0.000	0.000
411	C	411	GLU	-1	-0.811	-0.891	27.843	0.009	0.009	0.000	0.000	0.000	0.000
412	C	412	VAL	0	-0.017	-0.008	30.480	-0.003	-0.003	0.000	0.000	0.000	0.000
413	C	413	MET	0	-0.065	-0.002	29.165	0.001	0.001	0.000	0.000	0.000	0.000
414	C	414	PHE	0	0.057	0.030	32.413	-0.003	-0.003	0.000	0.000	0.000	0.000
415	C	415	ASN	0	-0.010	-0.006	30.646	0.005	0.005	0.000	0.000	0.000	0.000
416	C	416	LEU	0	0.024	0.010	34.314	-0.003	-0.003	0.000	0.000	0.000	0.000
417	C	417	LEU	0	-0.029	-0.019	35.454	0.001	0.001	0.000	0.000	0.000	0.000
418	C	418	ASP	-1	-0.789	-0.894	37.975	0.019	0.019	0.000	0.000	0.000	0.000
419	C	419	SER	0	0.034	0.009	40.875	-0.001	-0.001	0.000	0.000	0.000	0.000
420	C	420	HIS	1	0.843	0.912	43.073	-0.025	-0.025	0.000	0.000	0.000	0.000
421	C	421	ASP	-1	-0.824	-0.881	42.544	0.027	0.027	0.000	0.000	0.000	0.000
422	C	422	THR	0	-0.038	-0.024	39.182	0.002	0.002	0.000	0.000	0.000	0.000
423	C	423	ALA	0	0.042	0.028	42.362	-0.001	-0.001	0.000	0.000	0.000	0.000
424	C	424	ARG	1	0.787	0.883	42.671	-0.015	-0.015	0.000	0.000	0.000	0.000
425	C	425	LEU	0	-0.008	-0.015	39.147	0.000	0.000	0.000	0.000	0.000	0.000
426	C	426	LEU	0	-0.026	-0.002	42.727	0.000	0.000	0.000	0.000	0.000	0.000
427	C	427	THR	0	0.029	-0.011	45.830	0.000	0.000	0.000	0.000	0.000	0.000
428	C	428	GLN	0	-0.048	-0.029	39.571	0.002	0.002	0.000	0.000	0.000	0.000
429	C	429	ALA	0	-0.032	-0.020	41.595	0.000	0.000	0.000	0.000	0.000	0.000
430	C	430	ASP	-1	-0.901	-0.951	43.269	0.018	0.018	0.000	0.000	0.000	0.000
431	C	431	GLY	0	-0.016	0.001	46.885	-0.001	-0.001	0.000	0.000	0.000	0.000
432	C	432	ASP	-1	-0.848	-0.911	44.271	0.007	0.007	0.000	0.000	0.000	0.000
433	C	433	LYS	1	0.925	0.919	44.808	-0.007	-0.007	0.000	0.000	0.000	0.000
434	C	434	ARG	1	0.780	0.897	43.891	-0.007	-0.007	0.000	0.000	0.000	0.000
435	C	435	LYS	1	0.841	0.921	39.481	-0.018	-0.018	0.000	0.000	0.000	0.000
436	C	436	MET	0	-0.004	0.019	40.087	0.000	0.000	0.000	0.000	0.000	0.000
437	C	437	LYS	1	0.783	0.884	41.090	-0.002	-0.002	0.000	0.000	0.000	0.000
438	C	438	LEU	0	-0.035	-0.007	37.193	-0.001	-0.001	0.000	0.000	0.000	0.000
439	C	439	ALA	0	0.035	0.030	36.389	-0.001	-0.001	0.000	0.000	0.000	0.000
440	C	440	VAL	0	0.008	-0.007	36.952	0.000	0.000	0.000	0.000	0.000	0.000
441	C	441	LEU	0	0.017	0.003	37.037	0.000	0.000	0.000	0.000	0.000	0.000
442	C	442	PHE	0	0.007	0.022	28.664	-0.001	-0.001	0.000	0.000	0.000	0.000
443	C	443	GLN	0	0.040	0.015	33.987	0.001	0.001	0.000	0.000	0.000	0.000
444	C	444	PHE	0	-0.012	-0.010	35.671	0.000	0.000	0.000	0.000	0.000	0.000
445	C	445	THR	0	-0.076	-0.054	33.409	-0.003	-0.003	0.000	0.000	0.000	0.000
446	C	446	TYR	0	0.002	0.023	25.554	-0.001	-0.001	0.000	0.000	0.000	0.000
447	C	447	PHE	0	0.015	0.019	25.487	0.000	0.000	0.000	0.000	0.000	0.000
448	C	448	GLY	0	0.002	0.009	31.656	0.002	0.002	0.000	0.000	0.000	0.000
449	C	449	THR	0	-0.028	-0.037	33.230	-0.002	-0.002	0.000	0.000	0.000	0.000
450	C	450	PRO	0	-0.037	0.000	36.848	0.002	0.002	0.000	0.000	0.000	0.000
451	C	451	CYS	0	-0.033	-0.037	38.132	0.000	0.000	0.000	0.000	0.000	0.000
452	C	452	ILE	0	-0.031	0.006	40.927	0.001	0.001	0.000	0.000	0.000	0.000
453	C	453	TYR	0	0.010	-0.009	43.803	0.000	0.000	0.000	0.000	0.000	0.000
454	C	454	TYR	0	-0.004	-0.031	45.631	-0.001	-0.001	0.000	0.000	0.000	0.000
455	C	455	GLY	0	0.046	0.013	49.420	0.001	0.001	0.000	0.000	0.000	0.000
456	C	456	ASP	-1	-0.768	-0.907	46.706	0.014	0.014	0.000	0.000	0.000	0.000
457	C	457	GLU	-1	-0.825	-0.880	48.397	0.009	0.009	0.000	0.000	0.000	0.000
458	C	458	VAL	0	-0.062	-0.028	49.362	-0.001	-0.001	0.000	0.000	0.000	0.000
459	C	459	GLY	0	0.017	0.013	49.882	0.000	0.000	0.000	0.000	0.000	0.000
460	C	460	LEU	0	-0.069	-0.038	50.104	0.000	0.000	0.000	0.000	0.000	0.000
461	C	461	ASP	-1	-0.855	-0.927	49.650	0.015	0.015	0.000	0.000	0.000	0.000
462	C	462	GLY	0	0.054	0.023	49.018	0.000	0.000	0.000	0.000	0.000	0.000
463	C	463	GLY	0	0.001	0.023	48.111	0.001	0.001	0.000	0.000	0.000	0.000
464	C	464	HIS	0	0.052	0.010	44.208	-0.001	-0.001	0.000	0.000	0.000	0.000
465	C	465	ASP	-1	-0.843	-0.933	47.286	0.025	0.025	0.000	0.000	0.000	0.000
466	C	466	PRO	0	-0.036	-0.022	48.675	-0.001	-0.001	0.000	0.000	0.000	0.000
467	C	467	GLY	0	0.076	0.029	51.143	-0.001	-0.001	0.000	0.000	0.000	0.000
468	C	468	CYS	0	-0.064	-0.010	46.031	-0.001	-0.001	0.000	0.000	0.000	0.000
469	C	469	ARG	1	0.843	0.933	47.265	-0.025	-0.025	0.000	0.000	0.000	0.000
470	C	470	LYS	1	0.851	0.924	51.347	-0.015	-0.015	0.000	0.000	0.000	0.000
471	C	471	CYS	0	-0.038	0.009	53.807	0.000	0.000	0.000	0.000	0.000	0.000
472	C	472	MET	0	-0.016	0.027	54.072	0.000	0.000	0.000	0.000	0.000	0.000
473	C	473	GLU	-1	-0.867	-0.956	56.165	0.009	0.009	0.000	0.000	0.000	0.000
474	C	474	TRP	0	-0.040	-0.055	56.034	-0.001	-0.001	0.000	0.000	0.000	0.000
475	C	475	ASP	-1	-0.816	-0.858	60.558	0.006	0.006	0.000	0.000	0.000	0.000
476	C	476	GLU	-1	-0.892	-0.971	59.758	0.005	0.005	0.000	0.000	0.000	0.000
477	C	477	THR	0	-0.091	-0.070	61.163	0.000	0.000	0.000	0.000	0.000	0.000
478	C	478	LYS	1	0.821	0.927	54.361	-0.009	-0.009	0.000	0.000	0.000	0.000
479	C	479	HIS	0	0.013	-0.001	56.382	0.000	0.000	0.000	0.000	0.000	0.000
480	C	480	ASP	-1	-0.813	-0.873	51.808	0.006	0.006	0.000	0.000	0.000	0.000
481	C	481	LYS	1	0.915	0.954	52.895	-0.002	-0.002	0.000	0.000	0.000	0.000
482	C	482	ASP	-1	-0.826	-0.910	50.405	0.001	0.001	0.000	0.000	0.000	0.000
483	C	483	LEU	0	0.018	0.024	46.414	-0.001	-0.001	0.000	0.000	0.000	0.000
484	C	484	PHE	0	0.041	0.014	48.688	-0.001	-0.001	0.000	0.000	0.000	0.000
485	C	485	ALA	0	-0.023	-0.020	50.247	0.000	0.000	0.000	0.000	0.000	0.000
486	C	486	PHE	0	0.016	0.026	41.795	-0.001	-0.001	0.000	0.000	0.000	0.000
487	C	487	TYR	0	0.070	0.026	45.104	-0.001	-0.001	0.000	0.000	0.000	0.000
488	C	488	GLN	0	-0.032	-0.025	46.099	-0.001	-0.001	0.000	0.000	0.000	0.000
489	C	489	THR	0	-0.030	-0.020	45.555	-0.001	-0.001	0.000	0.000	0.000	0.000
490	C	490	VAL	0	0.030	0.003	40.786	-0.001	-0.001	0.000	0.000	0.000	0.000
491	C	491	ILE	0	-0.005	0.004	42.306	0.000	0.000	0.000	0.000	0.000	0.000
492	C	492	ARG	1	0.919	0.960	43.761	-0.001	-0.001	0.000	0.000	0.000	0.000
493	C	493	LEU	0	-0.007	0.009	39.859	-0.001	-0.001	0.000	0.000	0.000	0.000
494	C	494	ARG	1	0.821	0.907	34.904	-0.005	-0.005	0.000	0.000	0.000	0.000
495	C	495	GLN	0	-0.029	-0.006	40.037	-0.001	-0.001	0.000	0.000	0.000	0.000
496	C	496	ALA	0	-0.029	-0.010	42.272	-0.001	-0.001	0.000	0.000	0.000	0.000
497	C	497	HIS	1	0.815	0.888	37.923	0.014	0.014	0.000	0.000	0.000	0.000
498	C	498	ALA	0	0.061	0.033	36.927	0.002	0.002	0.000	0.000	0.000	0.000
499	C	499	ALA	0	0.053	0.032	33.656	0.002	0.002	0.000	0.000	0.000	0.000
500	C	500	LEU	0	-0.040	-0.029	32.996	0.000	0.000	0.000	0.000	0.000	0.000
501	C	501	ARG	1	0.776	0.888	34.744	0.004	0.004	0.000	0.000	0.000	0.000
502	C	502	THR	0	-0.049	-0.043	31.556	0.003	0.003	0.000	0.000	0.000	0.000
503	C	503	GLY	0	0.109	0.092	31.159	0.000	0.000	0.000	0.000	0.000	0.000
504	C	504	THR	0	-0.066	-0.034	26.223	0.003	0.003	0.000	0.000	0.000	0.000
505	C	505	PHE	0	0.037	0.015	24.201	0.003	0.003	0.000	0.000	0.000	0.000
506	C	506	LYS	1	0.933	0.980	21.591	0.075	0.075	0.000	0.000	0.000	0.000
507	C	507	PHE	0	0.070	0.021	22.449	0.006	0.006	0.000	0.000	0.000	0.000
508	C	508	LEU	0	-0.072	-0.042	24.059	-0.010	-0.010	0.000	0.000	0.000	0.000
509	C	509	THR	0	-0.023	-0.008	26.100	-0.001	-0.001	0.000	0.000	0.000	0.000
510	C	510	ALA	0	0.034	-0.008	23.821	0.003	0.003	0.000	0.000	0.000	0.000
511	C	511	GLU	-1	-0.860	-0.914	22.971	-0.031	-0.031	0.000	0.000	0.000	0.000
512	C	512	LYS	1	0.801	0.874	18.329	-0.015	-0.015	0.000	0.000	0.000	0.000
513	C	513	ASN	0	-0.024	0.004	23.912	0.005	0.005	0.000	0.000	0.000	0.000
514	C	514	SER	0	-0.012	-0.007	27.126	-0.002	-0.002	0.000	0.000	0.000	0.000
515	C	515	ARG	1	0.845	0.899	29.039	-0.008	-0.008	0.000	0.000	0.000	0.000
516	C	516	GLN	0	-0.037	-0.028	30.994	0.000	0.000	0.000	0.000	0.000	0.000
517	C	517	ILE	0	-0.002	0.010	27.031	-0.001	-0.001	0.000	0.000	0.000	0.000
518	C	518	ALA	0	0.004	0.009	28.790	0.001	0.001	0.000	0.000	0.000	0.000
519	C	519	TYR	0	0.034	-0.007	27.788	-0.003	-0.003	0.000	0.000	0.000	0.000
520	C	520	LEU	0	-0.045	-0.008	27.671	0.001	0.001	0.000	0.000	0.000	0.000
521	C	521	ARG	1	0.781	0.869	28.204	0.008	0.008	0.000	0.000	0.000	0.000
522	C	522	GLU	-1	-0.805	-0.861	28.517	-0.051	-0.051	0.000	0.000	0.000	0.000
523	C	523	ASP	-1	-0.769	-0.910	31.189	-0.014	-0.014	0.000	0.000	0.000	0.000
524	C	524	ASP	-1	-0.983	-0.979	33.316	-0.037	-0.037	0.000	0.000	0.000	0.000
525	C	525	GLN	0	-0.067	-0.056	34.594	0.000	0.000	0.000	0.000	0.000	0.000
526	C	526	ASP	-1	-0.841	-0.888	36.695	-0.020	-0.020	0.000	0.000	0.000	0.000
527	C	527	THR	0	0.031	0.009	32.140	0.000	0.000	0.000	0.000	0.000	0.000
528	C	528	ILE	0	-0.038	-0.016	33.556	0.000	0.000	0.000	0.000	0.000	0.000
529	C	529	LEU	0	-0.015	-0.012	32.664	-0.003	-0.003	0.000	0.000	0.000	0.000
530	C	530	VAL	0	0.009	0.001	32.633	0.002	0.002	0.000	0.000	0.000	0.000
531	C	531	VAL	0	-0.015	-0.015	32.406	-0.002	-0.002	0.000	0.000	0.000	0.000
532	C	532	MET	0	-0.011	0.025	33.587	0.003	0.003	0.000	0.000	0.000	0.000
533	C	533	ASN	0	-0.018	-0.011	34.124	-0.001	-0.001	0.000	0.000	0.000	0.000
534	C	534	ASN	0	0.118	0.068	33.718	0.002	0.002	0.000	0.000	0.000	0.000
535	C	535	ASP	-1	-0.853	-0.903	35.652	0.004	0.004	0.000	0.000	0.000	0.000
536	C	536	LYS	1	0.935	0.955	38.065	-0.013	-0.013	0.000	0.000	0.000	0.000
537	C	537	ALA	0	-0.008	-0.004	41.009	0.000	0.000	0.000	0.000	0.000	0.000
538	C	538	GLY	0	0.019	0.017	40.724	0.000	0.000	0.000	0.000	0.000	0.000
539	C	539	HIS	0	-0.010	-0.002	33.936	-0.002	-0.002	0.000	0.000	0.000	0.000
540	C	540	THR	0	-0.076	-0.052	37.410	-0.001	-0.001	0.000	0.000	0.000	0.000
541	C	541	LEU	0	0.054	0.047	32.134	-0.001	-0.001	0.000	0.000	0.000	0.000
542	C	542	THR	0	-0.072	-0.060	32.608	0.000	0.000	0.000	0.000	0.000	0.000
543	C	543	LEU	0	0.043	0.034	29.534	-0.002	-0.002	0.000	0.000	0.000	0.000
544	C	544	PRO	0	0.002	0.005	26.759	0.002	0.002	0.000	0.000	0.000	0.000
545	C	545	VAL	0	-0.006	0.001	29.591	0.003	0.003	0.000	0.000	0.000	0.000
546	C	546	ARG	1	0.781	0.858	26.181	0.057	0.057	0.000	0.000	0.000	0.000
547	C	547	HIS	0	0.020	-0.004	30.855	0.007	0.007	0.000	0.000	0.000	0.000
548	C	548	ALA	0	-0.008	0.015	32.465	0.001	0.001	0.000	0.000	0.000	0.000
549	C	549	GLN	0	0.032	0.009	33.307	-0.001	-0.001	0.000	0.000	0.000	0.000
550	C	550	TRP	0	-0.014	-0.007	36.774	-0.001	-0.001	0.000	0.000	0.000	0.000
551	C	551	THR	0	-0.067	-0.034	39.781	0.001	0.001	0.000	0.000	0.000	0.000
552	C	552	HIS	0	-0.013	-0.008	34.464	-0.003	-0.003	0.000	0.000	0.000	0.000
553	C	553	LEU	0	0.034	0.012	39.930	0.001	0.001	0.000	0.000	0.000	0.000
554	C	554	TRP	0	-0.086	-0.053	41.639	-0.001	-0.001	0.000	0.000	0.000	0.000
555	C	555	GLN	0	0.008	-0.021	39.508	0.000	0.000	0.000	0.000	0.000	0.000
556	C	556	ASP	-1	-0.878	-0.943	43.149	-0.007	-0.007	0.000	0.000	0.000	0.000
557	C	557	ASP	-1	-0.910	-0.949	45.809	-0.009	-0.009	0.000	0.000	0.000	0.000
558	C	558	VAL	0	-0.046	-0.020	46.868	0.000	0.000	0.000	0.000	0.000	0.000
559	C	559	LEU	0	0.005	0.034	45.820	-0.001	-0.001	0.000	0.000	0.000	0.000
560	C	560	THR	0	-0.046	-0.036	44.553	-0.001	-0.001	0.000	0.000	0.000	0.000
561	C	561	ALA	0	-0.008	-0.003	40.888	0.001	0.001	0.000	0.000	0.000	0.000
562	C	562	ALA	0	0.020	-0.012	40.775	-0.001	-0.001	0.000	0.000	0.000	0.000
563	C	563	HIS	0	0.046	0.017	35.257	0.003	0.003	0.000	0.000	0.000	0.000
564	C	564	GLY	0	0.001	0.007	37.401	0.000	0.000	0.000	0.000	0.000	0.000
565	C	565	GLN	0	-0.020	0.001	35.819	0.002	0.002	0.000	0.000	0.000	0.000
566	C	566	LEU	0	-0.009	-0.011	31.363	0.000	0.000	0.000	0.000	0.000	0.000
567	C	567	THR	0	-0.041	-0.039	30.699	-0.005	-0.005	0.000	0.000	0.000	0.000
568	C	568	VAL	0	0.074	0.065	33.301	0.003	0.003	0.000	0.000	0.000	0.000
569	C	569	LYS	1	0.887	0.936	34.894	0.033	0.033	0.000	0.000	0.000	0.000
570	C	570	LEU	0	0.034	0.014	35.973	0.001	0.001	0.000	0.000	0.000	0.000
571	C	571	PRO	0	0.007	0.003	38.088	0.001	0.001	0.000	0.000	0.000	0.000
572	C	572	ALA	0	0.042	0.012	38.086	0.001	0.001	0.000	0.000	0.000	0.000
573	C	573	TYR	0	0.027	-0.011	40.166	0.001	0.001	0.000	0.000	0.000	0.000
574	C	574	GLY	0	-0.034	-0.015	41.057	0.001	0.001	0.000	0.000	0.000	0.000
575	C	575	PHE	0	0.044	0.024	39.808	0.000	0.000	0.000	0.000	0.000	0.000
576	C	576	ALA	0	-0.068	-0.026	38.548	0.000	0.000	0.000	0.000	0.000	0.000
577	C	577	VAL	0	0.072	0.028	38.757	-0.001	-0.001	0.000	0.000	0.000	0.000
578	C	578	LEU	0	-0.024	0.007	39.716	0.000	0.000	0.000	0.000	0.000	0.000
579	C	579	LYN	0	0.020	0.041	37.307	-0.002	-0.002	0.000	0.000	0.000	0.000
580	C	580	ALA	0	-0.009	-0.009	37.478	0.001	0.001	0.000	0.000	0.000	0.000
581	C	581	SER	0	0.042	0.025	37.193	-0.001	-0.001	0.000	0.000	0.000	0.000
582	C	582	SER	0	-0.074	-0.061	35.774	-0.003	-0.003	0.000	0.000	0.000	0.000
583	C	583	ASP	-1	-0.888	-0.928	38.152	-0.028	-0.028	0.000	0.000	0.000	0.000

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