FMO DATABASE

FMODB ID: MV5NZ

Calculation Name: 4GO3-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GO3

Chain ID: C

ChEMBL ID:

UniProt ID: C1I208

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	487
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9063911.971347
FMO2-HF: Nuclear repulsion	8880274.175684
FMO2-HF: Total energy	-183637.795663
FMO2-MP2: Total energy	-184174.096387

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.
-11.813	-5.795	7.796	-4.126	-9.687	-0.007

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 : 0.003 / q_NPA : 0.009

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	ASN	0	-0.007	-0.022	3.093	-3.795	-0.761	0.098	-1.434	-1.698	0.000
4	C	4	GLN	0	-0.034	-0.014	5.185	0.458	0.606	-0.001	-0.008	-0.139	0.000
5	C	5	LEU	0	-0.014	0.009	8.700	-0.079	-0.079	0.000	0.000	0.000	0.000
6	C	6	TYR	0	0.008	0.012	10.622	-0.011	-0.011	0.000	0.000	0.000	0.000
7	C	7	ILE	0	0.029	0.012	12.503	0.063	0.063	0.000	0.000	0.000	0.000
8	C	8	ASP	-1	-0.792	-0.887	16.246	-0.147	-0.147	0.000	0.000	0.000	0.000
9	C	9	GLY	0	-0.013	-0.007	15.485	0.026	0.026	0.000	0.000	0.000	0.000
10	C	10	ARG	1	0.866	0.943	13.122	0.221	0.221	0.000	0.000	0.000	0.000
11	C	11	PHE	0	0.051	0.026	7.944	-0.060	-0.060	0.000	0.000	0.000	0.000
12	C	12	VAL	0	-0.028	-0.009	10.794	0.084	0.084	0.000	0.000	0.000	0.000
13	C	13	ASP	-1	-0.825	-0.911	11.070	-0.378	-0.378	0.000	0.000	0.000	0.000
14	C	14	ALA	0	0.027	0.007	13.072	0.005	0.005	0.000	0.000	0.000	0.000
15	C	15	VAL	0	-0.034	-0.024	15.914	0.024	0.024	0.000	0.000	0.000	0.000
16	C	16	ALA	0	-0.038	-0.021	19.208	0.015	0.015	0.000	0.000	0.000	0.000
17	C	17	GLY	0	-0.028	-0.017	15.897	0.016	0.016	0.000	0.000	0.000	0.000
18	C	18	GLY	0	0.023	0.022	16.113	0.025	0.025	0.000	0.000	0.000	0.000
19	C	19	THR	0	-0.029	-0.038	11.401	0.004	0.004	0.000	0.000	0.000	0.000
20	C	20	ILE	0	-0.051	-0.029	11.386	-0.034	-0.034	0.000	0.000	0.000	0.000
21	C	21	ASP	-1	-0.827	-0.891	9.958	0.324	0.324	0.000	0.000	0.000	0.000
22	C	22	VAL	0	-0.017	-0.005	6.516	-0.112	-0.112	0.000	0.000	0.000	0.000
23	C	23	VAL	0	-0.013	0.004	7.198	0.069	0.069	0.000	0.000	0.000	0.000
24	C	24	SER	0	-0.008	0.004	7.781	-0.059	-0.059	0.000	0.000	0.000	0.000
25	C	25	PRO	0	0.008	-0.016	9.297	0.046	0.046	0.000	0.000	0.000	0.000
26	C	26	HIS	0	0.028	0.051	11.756	0.040	0.040	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.800	-0.761	11.179	-0.205	-0.205	0.000	0.000	0.000	0.000
28	C	28	GLY	0	0.006	-0.010	12.693	0.029	0.029	0.000	0.000	0.000	0.000
29	C	29	SER	0	-0.085	-0.051	9.315	0.022	0.022	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.037	-0.029	6.373	0.005	0.005	0.000	0.000	0.000	0.000
31	C	31	ILE	0	-0.011	-0.003	2.530	-0.728	-0.561	1.372	-0.233	-1.306	-0.001
32	C	32	THR	0	-0.005	-0.025	2.847	-3.938	-3.569	4.848	-1.789	-3.428	-0.004
33	C	33	ARG	1	0.863	0.934	4.777	-1.038	-0.862	0.001	-0.084	-0.093	0.000
34	C	34	ILE	0	-0.006	-0.001	6.004	0.008	0.008	0.000	0.000	0.000	0.000
35	C	35	ALA	0	-0.006	-0.002	8.375	0.017	0.017	0.000	0.000	0.000	0.000
36	C	36	ALA	0	-0.064	-0.023	11.231	-0.037	-0.037	0.000	0.000	0.000	0.000
37	C	37	ALA	0	0.005	-0.002	13.887	0.007	0.007	0.000	0.000	0.000	0.000
38	C	38	GLU	-1	-0.952	-1.006	16.030	-0.059	-0.059	0.000	0.000	0.000	0.000
39	C	39	ALA	0	0.025	-0.012	19.713	-0.012	-0.012	0.000	0.000	0.000	0.000
40	C	40	ALA	0	0.043	0.020	22.171	-0.003	-0.003	0.000	0.000	0.000	0.000
41	C	41	ASP	-1	-0.752	-0.861	17.383	-0.184	-0.184	0.000	0.000	0.000	0.000
42	C	42	VAL	0	-0.004	-0.015	19.115	-0.021	-0.021	0.000	0.000	0.000	0.000
43	C	43	ASP	-1	-0.836	-0.880	20.644	-0.105	-0.105	0.000	0.000	0.000	0.000
44	C	44	LEU	0	-0.031	-0.010	20.293	0.003	0.003	0.000	0.000	0.000	0.000
45	C	45	ALA	0	-0.015	-0.004	18.360	-0.004	-0.004	0.000	0.000	0.000	0.000
46	C	46	VAL	0	0.013	-0.012	20.075	0.002	0.002	0.000	0.000	0.000	0.000
47	C	47	ALA	0	0.003	0.005	23.295	0.009	0.009	0.000	0.000	0.000	0.000
48	C	48	ALA	0	-0.033	-0.022	20.944	0.011	0.011	0.000	0.000	0.000	0.000
49	C	49	ALA	0	0.044	0.027	21.788	0.005	0.005	0.000	0.000	0.000	0.000
50	C	50	LYS	1	0.807	0.894	23.357	0.096	0.096	0.000	0.000	0.000	0.000
51	C	51	ARG	1	0.821	0.899	22.653	0.141	0.141	0.000	0.000	0.000	0.000
52	C	52	ALA	0	0.005	0.002	23.634	0.009	0.009	0.000	0.000	0.000	0.000
53	C	53	PHE	0	0.014	0.019	25.692	0.005	0.005	0.000	0.000	0.000	0.000
54	C	54	PRO	0	0.004	0.016	27.839	0.004	0.004	0.000	0.000	0.000	0.000
55	C	55	ALA	0	0.011	0.001	27.914	0.004	0.004	0.000	0.000	0.000	0.000
56	C	56	TRP	0	0.025	0.020	23.498	0.003	0.003	0.000	0.000	0.000	0.000
57	C	57	SER	0	-0.028	-0.038	27.761	0.005	0.005	0.000	0.000	0.000	0.000
58	C	58	ALA	0	-0.067	-0.039	30.518	0.005	0.005	0.000	0.000	0.000	0.000
59	C	59	LEU	0	-0.023	0.002	26.231	0.004	0.004	0.000	0.000	0.000	0.000
60	C	60	GLY	0	0.040	0.024	30.509	0.004	0.004	0.000	0.000	0.000	0.000
61	C	61	ALA	0	0.001	0.007	30.688	-0.003	-0.003	0.000	0.000	0.000	0.000
62	C	62	ALA	0	0.075	0.021	29.834	-0.006	-0.006	0.000	0.000	0.000	0.000
63	C	63	GLU	-1	-0.831	-0.879	27.637	-0.068	-0.068	0.000	0.000	0.000	0.000
64	C	64	ARG	1	0.808	0.934	25.579	0.092	0.092	0.000	0.000	0.000	0.000
65	C	65	GLY	0	0.041	0.011	24.999	-0.011	-0.011	0.000	0.000	0.000	0.000
66	C	66	ARG	1	0.823	0.874	25.321	0.053	0.053	0.000	0.000	0.000	0.000
67	C	67	LEU	0	-0.013	0.001	20.931	0.001	0.001	0.000	0.000	0.000	0.000
68	C	68	LEU	0	0.022	0.020	20.780	-0.014	-0.014	0.000	0.000	0.000	0.000
69	C	69	LEU	0	-0.042	-0.019	21.136	-0.009	-0.009	0.000	0.000	0.000	0.000
70	C	70	LYS	1	0.901	0.947	20.155	0.076	0.076	0.000	0.000	0.000	0.000
71	C	71	LEU	0	-0.011	0.006	14.679	0.001	0.001	0.000	0.000	0.000	0.000
72	C	72	ALA	0	-0.023	-0.005	16.858	-0.016	-0.016	0.000	0.000	0.000	0.000
73	C	73	ASP	-1	-0.799	-0.878	18.137	-0.092	-0.092	0.000	0.000	0.000	0.000
74	C	74	ARG	1	0.800	0.879	12.219	0.019	0.019	0.000	0.000	0.000	0.000
75	C	75	ILE	0	0.009	-0.009	13.248	-0.007	-0.007	0.000	0.000	0.000	0.000
76	C	76	GLU	-1	-0.884	-0.940	14.170	-0.123	-0.123	0.000	0.000	0.000	0.000
77	C	77	GLU	-1	-0.922	-0.960	15.612	-0.021	-0.021	0.000	0.000	0.000	0.000
78	C	78	CYS	0	-0.087	-0.026	10.341	0.059	0.059	0.000	0.000	0.000	0.000
79	C	79	SER	0	-0.001	0.013	11.010	-0.077	-0.077	0.000	0.000	0.000	0.000
80	C	80	GLU	-1	-0.719	-0.834	12.099	-0.193	-0.193	0.000	0.000	0.000	0.000
81	C	81	GLU	-1	-0.842	-0.891	5.570	-0.159	-0.159	0.000	0.000	0.000	0.000
82	C	82	LEU	0	0.002	0.012	7.354	-0.263	-0.263	0.000	0.000	0.000	0.000
83	C	83	ALA	0	0.047	0.020	8.649	-0.132	-0.132	0.000	0.000	0.000	0.000
84	C	84	GLN	0	0.015	-0.025	7.846	-0.034	-0.034	0.000	0.000	0.000	0.000
85	C	85	LEU	0	-0.009	0.002	2.509	-1.117	-0.423	0.685	-0.236	-1.144	-0.002
86	C	86	GLU	-1	-0.727	-0.887	6.016	-0.622	-0.622	0.000	0.000	0.000	0.000
87	C	87	SER	0	-0.035	0.008	8.704	0.117	0.117	0.000	0.000	0.000	0.000
88	C	88	LEU	0	-0.020	0.007	3.752	-0.122	0.060	0.003	-0.028	-0.157	0.000
89	C	89	ASN	0	-0.015	-0.027	5.798	0.049	0.049	0.000	0.000	0.000	0.000
90	C	90	THR	0	-0.047	-0.053	7.448	0.173	0.173	0.000	0.000	0.000	0.000
91	C	91	GLY	0	0.021	0.017	10.941	0.070	0.070	0.000	0.000	0.000	0.000
92	C	92	HIS	1	0.811	0.884	12.801	0.356	0.356	0.000	0.000	0.000	0.000
93	C	93	PRO	0	0.117	0.094	13.465	-0.047	-0.047	0.000	0.000	0.000	0.000
94	C	94	ILE	0	0.058	0.064	11.596	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	95	ARG	1	0.850	0.921	14.685	0.139	0.139	0.000	0.000	0.000	0.000
96	C	96	ASP	-1	-0.862	-0.953	17.116	-0.148	-0.148	0.000	0.000	0.000	0.000
97	C	97	SER	0	-0.030	-0.030	12.550	0.011	0.011	0.000	0.000	0.000	0.000
98	C	98	ARG	1	0.821	0.868	14.715	0.157	0.157	0.000	0.000	0.000	0.000
99	C	99	GLY	0	0.000	0.001	16.529	0.013	0.013	0.000	0.000	0.000	0.000
100	C	100	LEU	0	-0.058	-0.032	18.449	0.016	0.016	0.000	0.000	0.000	0.000
101	C	101	ASP	-1	-0.839	-0.901	14.556	-0.292	-0.292	0.000	0.000	0.000	0.000
102	C	102	VAL	0	0.047	0.050	13.098	-0.004	-0.004	0.000	0.000	0.000	0.000
103	C	103	PRO	0	0.031	0.020	15.775	0.011	0.011	0.000	0.000	0.000	0.000
104	C	104	ARG	1	0.915	0.952	19.346	0.184	0.184	0.000	0.000	0.000	0.000
105	C	105	THR	0	-0.004	-0.028	14.708	0.002	0.002	0.000	0.000	0.000	0.000
106	C	106	ALA	0	0.028	0.027	17.861	0.006	0.006	0.000	0.000	0.000	0.000
107	C	107	ALA	0	-0.018	-0.009	19.042	0.015	0.015	0.000	0.000	0.000	0.000
108	C	108	CYS	0	-0.064	-0.025	21.036	0.012	0.012	0.000	0.000	0.000	0.000
109	C	109	PHE	0	0.069	0.025	16.051	0.016	0.016	0.000	0.000	0.000	0.000
110	C	110	ARG	1	0.778	0.859	21.368	0.115	0.115	0.000	0.000	0.000	0.000
111	C	111	TYR	0	-0.015	-0.006	23.798	0.012	0.012	0.000	0.000	0.000	0.000
112	C	112	PHE	0	0.016	-0.008	24.152	0.009	0.009	0.000	0.000	0.000	0.000
113	C	113	GLY	0	0.024	0.004	25.024	0.004	0.004	0.000	0.000	0.000	0.000
114	C	114	GLY	0	-0.023	0.005	25.977	0.008	0.008	0.000	0.000	0.000	0.000
115	C	115	MET	0	-0.042	-0.004	28.658	0.007	0.007	0.000	0.000	0.000	0.000
116	C	116	ALA	0	0.024	0.015	28.006	0.005	0.005	0.000	0.000	0.000	0.000
117	C	117	ASP	-1	-0.899	-0.943	30.075	-0.068	-0.068	0.000	0.000	0.000	0.000
118	C	118	LYS	1	0.821	0.895	32.532	0.073	0.073	0.000	0.000	0.000	0.000
119	C	119	ILE	0	-0.052	-0.011	30.390	0.001	0.001	0.000	0.000	0.000	0.000
120	C	120	GLU	-1	-0.941	-0.963	35.042	-0.051	-0.051	0.000	0.000	0.000	0.000
121	C	121	GLY	0	-0.057	-0.027	38.701	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	122	SER	0	-0.008	-0.008	40.969	0.002	0.002	0.000	0.000	0.000	0.000
123	C	123	VAL	0	0.000	-0.018	44.546	0.000	0.000	0.000	0.000	0.000	0.000
124	C	124	ILE	0	-0.020	-0.006	46.652	0.000	0.000	0.000	0.000	0.000	0.000
125	C	125	PRO	0	-0.005	-0.004	50.363	0.001	0.001	0.000	0.000	0.000	0.000
126	C	126	VAL	0	-0.023	0.004	52.708	0.000	0.000	0.000	0.000	0.000	0.000
127	C	127	ASP	-1	-0.922	-0.956	55.495	-0.027	-0.027	0.000	0.000	0.000	0.000
128	C	128	ALA	0	0.015	-0.008	58.422	0.000	0.000	0.000	0.000	0.000	0.000
129	C	129	GLY	0	0.016	0.006	59.811	0.001	0.001	0.000	0.000	0.000	0.000
130	C	130	PHE	0	-0.023	-0.019	55.366	0.000	0.000	0.000	0.000	0.000	0.000
131	C	131	LEU	0	0.000	0.013	50.714	0.000	0.000	0.000	0.000	0.000	0.000
132	C	132	ASN	0	-0.018	-0.014	48.300	-0.001	-0.001	0.000	0.000	0.000	0.000
133	C	133	TYR	0	0.041	0.024	44.387	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	134	VAL	0	-0.013	-0.002	42.153	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	135	GLN	0	0.000	-0.006	39.267	-0.004	-0.004	0.000	0.000	0.000	0.000
136	C	136	ARG	1	0.936	0.968	35.610	0.071	0.071	0.000	0.000	0.000	0.000
137	C	137	LYS	1	0.890	0.960	35.015	0.063	0.063	0.000	0.000	0.000	0.000
138	C	138	PRO	0	0.056	0.031	29.912	0.000	0.000	0.000	0.000	0.000	0.000
139	C	139	ILE	0	-0.044	-0.008	29.781	0.005	0.005	0.000	0.000	0.000	0.000
140	C	140	GLY	0	0.015	-0.002	29.391	0.006	0.006	0.000	0.000	0.000	0.000
141	C	141	VAL	0	-0.017	0.020	24.188	-0.009	-0.009	0.000	0.000	0.000	0.000
142	C	142	VAL	0	-0.028	-0.006	23.716	0.008	0.008	0.000	0.000	0.000	0.000
143	C	143	ALA	0	0.036	0.018	21.899	-0.014	-0.014	0.000	0.000	0.000	0.000
144	C	144	GLN	0	-0.023	-0.045	19.332	-0.008	-0.008	0.000	0.000	0.000	0.000
145	C	145	ILE	0	-0.001	0.021	18.566	-0.022	-0.022	0.000	0.000	0.000	0.000
146	C	146	VAL	0	-0.005	-0.001	15.094	0.016	0.016	0.000	0.000	0.000	0.000
147	C	147	PRO	0	-0.015	0.002	16.875	-0.002	-0.002	0.000	0.000	0.000	0.000
148	C	148	TRP	0	0.045	-0.006	14.587	-0.015	-0.015	0.000	0.000	0.000	0.000
149	C	149	ASN	0	-0.004	0.003	14.838	-0.023	-0.023	0.000	0.000	0.000	0.000
150	C	150	PHE	0	-0.015	-0.017	15.569	0.004	0.004	0.000	0.000	0.000	0.000
151	C	151	PRO	0	-0.001	0.023	11.286	0.021	0.021	0.000	0.000	0.000	0.000
152	C	152	LEU	0	0.035	0.030	10.204	-0.011	-0.011	0.000	0.000	0.000	0.000
153	C	153	MET	0	0.009	0.022	12.750	0.038	0.038	0.000	0.000	0.000	0.000
154	C	154	PHE	0	-0.032	-0.016	16.303	0.032	0.032	0.000	0.000	0.000	0.000
155	C	155	THR	0	0.012	-0.002	12.787	0.023	0.023	0.000	0.000	0.000	0.000
156	C	156	SER	0	-0.001	-0.024	16.175	0.017	0.017	0.000	0.000	0.000	0.000
157	C	157	TRP	0	0.010	-0.012	18.921	0.023	0.023	0.000	0.000	0.000	0.000
158	C	158	LYS	1	0.803	0.908	19.231	0.182	0.182	0.000	0.000	0.000	0.000
159	C	159	MET	0	0.028	0.007	14.668	0.015	0.015	0.000	0.000	0.000	0.000
160	C	160	GLY	0	-0.011	0.002	20.227	0.011	0.011	0.000	0.000	0.000	0.000
161	C	161	PRO	0	-0.025	-0.015	22.384	0.012	0.012	0.000	0.000	0.000	0.000
162	C	162	ALA	0	0.019	0.010	23.107	0.010	0.010	0.000	0.000	0.000	0.000
163	C	163	LEU	0	0.035	0.021	19.358	0.011	0.011	0.000	0.000	0.000	0.000
164	C	164	ALA	0	0.018	0.014	24.026	0.011	0.011	0.000	0.000	0.000	0.000
165	C	165	ALA	0	-0.008	-0.016	26.801	0.010	0.010	0.000	0.000	0.000	0.000
166	C	166	GLY	0	-0.041	-0.030	27.236	0.009	0.009	0.000	0.000	0.000	0.000
167	C	167	ASN	0	-0.051	-0.031	25.628	0.009	0.009	0.000	0.000	0.000	0.000
168	C	168	THR	0	-0.043	-0.022	23.230	-0.005	-0.005	0.000	0.000	0.000	0.000
169	C	169	ILE	0	-0.013	-0.022	18.825	0.006	0.006	0.000	0.000	0.000	0.000
170	C	170	VAL	0	-0.001	0.011	18.328	-0.019	-0.019	0.000	0.000	0.000	0.000
171	C	171	ILE	0	-0.009	-0.014	14.763	0.020	0.020	0.000	0.000	0.000	0.000
172	C	172	LYS	1	0.824	0.909	15.173	0.159	0.159	0.000	0.000	0.000	0.000
173	C	173	PRO	0	0.061	0.018	11.207	0.035	0.035	0.000	0.000	0.000	0.000
174	C	174	SER	0	-0.037	-0.021	13.712	0.041	0.041	0.000	0.000	0.000	0.000
175	C	175	GLU	-1	-0.803	-0.909	11.938	-0.172	-0.172	0.000	0.000	0.000	0.000
176	C	176	ILE	0	-0.051	-0.021	11.156	0.055	0.055	0.000	0.000	0.000	0.000
177	C	177	THR	0	0.030	0.014	9.621	0.058	0.058	0.000	0.000	0.000	0.000
178	C	178	PRO	0	-0.007	0.005	6.734	-0.069	-0.069	0.000	0.000	0.000	0.000
179	C	179	LEU	0	0.100	0.038	2.886	-1.501	-0.280	0.791	-0.312	-1.699	0.000
180	C	180	SER	0	-0.010	-0.023	5.084	-0.478	-0.451	-0.001	-0.002	-0.023	0.000
181	C	181	THR	0	-0.039	-0.023	7.388	0.155	0.155	0.000	0.000	0.000	0.000
182	C	182	LEU	0	-0.050	-0.021	5.410	0.187	0.187	0.000	0.000	0.000	0.000
183	C	183	ARG	1	0.790	0.846	5.060	0.338	0.338	0.000	0.000	0.000	0.000
184	C	184	ILE	0	0.022	0.013	7.186	0.265	0.265	0.000	0.000	0.000	0.000
185	C	185	VAL	0	0.012	-0.012	10.384	0.114	0.114	0.000	0.000	0.000	0.000
186	C	186	GLU	-1	-0.833	-0.884	6.328	-0.556	-0.556	0.000	0.000	0.000	0.000
187	C	187	LEU	0	0.026	0.018	9.997	0.116	0.116	0.000	0.000	0.000	0.000
188	C	188	MET	0	-0.042	-0.016	12.115	0.063	0.063	0.000	0.000	0.000	0.000
189	C	189	THR	0	-0.036	-0.028	13.053	0.056	0.056	0.000	0.000	0.000	0.000
190	C	190	GLU	-1	-0.819	-0.873	10.154	-0.008	-0.008	0.000	0.000	0.000	0.000
191	C	191	VAL	0	-0.036	-0.012	14.449	0.042	0.042	0.000	0.000	0.000	0.000
192	C	192	GLY	0	-0.015	-0.012	17.496	0.020	0.020	0.000	0.000	0.000	0.000
193	C	193	PHE	0	-0.020	-0.010	17.708	0.008	0.008	0.000	0.000	0.000	0.000
194	C	194	PRO	0	-0.006	0.003	18.765	-0.007	-0.007	0.000	0.000	0.000	0.000
195	C	195	LYS	1	0.856	0.905	18.330	0.139	0.139	0.000	0.000	0.000	0.000
196	C	196	GLY	0	0.034	0.016	18.535	0.018	0.018	0.000	0.000	0.000	0.000
197	C	197	VAL	0	-0.034	-0.002	20.337	0.005	0.005	0.000	0.000	0.000	0.000
198	C	198	VAL	0	0.036	0.017	15.535	0.008	0.008	0.000	0.000	0.000	0.000
199	C	199	ASN	0	-0.056	-0.031	15.683	-0.017	-0.017	0.000	0.000	0.000	0.000
200	C	200	VAL	0	0.008	0.005	10.814	0.031	0.031	0.000	0.000	0.000	0.000
201	C	201	VAL	0	0.007	-0.008	13.038	-0.032	-0.032	0.000	0.000	0.000	0.000
202	C	202	PRO	0	0.020	0.020	9.507	0.054	0.054	0.000	0.000	0.000	0.000
203	C	203	GLY	0	0.094	0.042	12.707	0.019	0.019	0.000	0.000	0.000	0.000
204	C	204	TYR	0	0.053	0.027	15.283	-0.005	-0.005	0.000	0.000	0.000	0.000
205	C	205	GLY	0	-0.025	-0.020	17.998	-0.011	-0.011	0.000	0.000	0.000	0.000
206	C	206	HIS	0	-0.014	-0.015	20.602	-0.009	-0.009	0.000	0.000	0.000	0.000
207	C	207	THR	0	0.027	0.024	18.973	0.004	0.004	0.000	0.000	0.000	0.000
208	C	208	ALA	0	0.050	0.030	17.748	0.000	0.000	0.000	0.000	0.000	0.000
209	C	209	GLY	0	-0.005	-0.017	19.689	-0.003	-0.003	0.000	0.000	0.000	0.000
210	C	210	GLN	0	-0.072	-0.048	21.299	-0.002	-0.002	0.000	0.000	0.000	0.000
211	C	211	ALA	0	0.039	0.024	22.516	0.004	0.004	0.000	0.000	0.000	0.000
212	C	212	LEU	0	0.007	0.002	19.382	0.001	0.001	0.000	0.000	0.000	0.000
213	C	213	ALA	0	-0.042	-0.032	23.671	0.005	0.005	0.000	0.000	0.000	0.000
214	C	214	GLU	-1	-0.883	-0.926	26.347	-0.071	-0.071	0.000	0.000	0.000	0.000
215	C	215	HIS	0	0.012	0.013	25.718	0.007	0.007	0.000	0.000	0.000	0.000
216	C	216	LEU	0	0.012	-0.004	27.975	0.000	0.000	0.000	0.000	0.000	0.000
217	C	217	ASP	-1	-0.814	-0.888	28.560	-0.085	-0.085	0.000	0.000	0.000	0.000
218	C	218	VAL	0	-0.049	-0.008	24.979	-0.005	-0.005	0.000	0.000	0.000	0.000
219	C	219	GLY	0	0.044	0.024	27.886	0.008	0.008	0.000	0.000	0.000	0.000
220	C	220	LYS	1	0.737	0.863	26.944	0.121	0.121	0.000	0.000	0.000	0.000
221	C	221	ILE	0	0.023	0.021	23.832	-0.008	-0.008	0.000	0.000	0.000	0.000
222	C	222	ALA	0	-0.024	-0.010	23.127	0.007	0.007	0.000	0.000	0.000	0.000
223	C	223	PHE	0	0.001	-0.008	22.570	-0.011	-0.011	0.000	0.000	0.000	0.000
224	C	224	THR	0	0.058	0.038	21.483	0.006	0.006	0.000	0.000	0.000	0.000
225	C	225	GLY	0	0.014	-0.012	21.890	-0.010	-0.010	0.000	0.000	0.000	0.000
226	C	226	SER	0	-0.025	0.010	23.803	0.008	0.008	0.000	0.000	0.000	0.000
227	C	227	THR	0	0.170	0.061	26.321	0.002	0.002	0.000	0.000	0.000	0.000
228	C	228	ALA	0	-0.014	-0.009	28.942	0.001	0.001	0.000	0.000	0.000	0.000
229	C	229	THR	0	-0.046	-0.030	23.880	0.005	0.005	0.000	0.000	0.000	0.000
230	C	230	GLY	0	0.079	0.042	27.257	-0.003	-0.003	0.000	0.000	0.000	0.000
231	C	231	ARG	1	0.918	0.956	28.623	0.066	0.066	0.000	0.000	0.000	0.000
232	C	232	ARG	1	0.923	0.965	25.101	0.086	0.086	0.000	0.000	0.000	0.000
233	C	233	ILE	0	0.001	0.014	24.367	0.000	0.000	0.000	0.000	0.000	0.000
234	C	234	VAL	0	0.010	0.007	28.522	0.000	0.000	0.000	0.000	0.000	0.000
235	C	235	GLU	-1	-0.847	-0.898	32.034	-0.055	-0.055	0.000	0.000	0.000	0.000
236	C	236	ALA	0	0.005	-0.001	29.117	0.002	0.002	0.000	0.000	0.000	0.000
237	C	237	SER	0	-0.025	-0.023	31.094	0.001	0.001	0.000	0.000	0.000	0.000
238	C	238	LYS	1	0.828	0.884	32.027	0.057	0.057	0.000	0.000	0.000	0.000
239	C	239	SER	0	-0.085	-0.033	31.332	0.002	0.002	0.000	0.000	0.000	0.000
240	C	240	ASN	0	0.003	-0.018	31.163	0.003	0.003	0.000	0.000	0.000	0.000
241	C	241	LEU	0	-0.062	-0.015	34.873	0.001	0.001	0.000	0.000	0.000	0.000
242	C	242	LYS	1	0.790	0.924	27.884	0.096	0.096	0.000	0.000	0.000	0.000
243	C	243	ARG	1	0.868	0.902	31.852	0.086	0.086	0.000	0.000	0.000	0.000
244	C	244	ILE	0	0.012	-0.009	29.370	-0.007	-0.007	0.000	0.000	0.000	0.000
245	C	245	GLN	0	-0.001	0.015	26.693	-0.004	-0.004	0.000	0.000	0.000	0.000
246	C	246	LEU	0	-0.030	0.001	27.166	-0.007	-0.007	0.000	0.000	0.000	0.000
247	C	247	GLU	-1	-0.884	-0.946	25.362	-0.123	-0.123	0.000	0.000	0.000	0.000
248	C	248	LEU	0	-0.037	-0.045	26.100	-0.006	-0.006	0.000	0.000	0.000	0.000
249	C	249	GLY	0	0.096	0.048	27.286	0.006	0.006	0.000	0.000	0.000	0.000
250	C	250	GLY	0	-0.019	-0.008	28.219	0.005	0.005	0.000	0.000	0.000	0.000
251	C	251	LYS	1	0.837	0.928	30.106	0.069	0.069	0.000	0.000	0.000	0.000
252	C	252	GLY	0	0.033	0.021	31.434	0.005	0.005	0.000	0.000	0.000	0.000
253	C	253	ALA	0	0.033	0.031	32.922	0.002	0.002	0.000	0.000	0.000	0.000
254	C	254	ASN	0	0.018	0.025	34.186	-0.002	-0.002	0.000	0.000	0.000	0.000
255	C	255	ILE	0	0.001	0.004	36.493	0.002	0.002	0.000	0.000	0.000	0.000
256	C	256	VAL	0	-0.024	-0.015	39.158	-0.001	-0.001	0.000	0.000	0.000	0.000
257	C	257	PHE	0	0.032	-0.001	41.750	0.002	0.002	0.000	0.000	0.000	0.000
258	C	258	GLU	-1	-0.847	-0.922	45.451	-0.033	-0.033	0.000	0.000	0.000	0.000
259	C	259	ASP	-1	-0.711	-0.879	47.971	-0.036	-0.036	0.000	0.000	0.000	0.000
260	C	260	ALA	0	-0.042	-0.012	42.391	-0.001	-0.001	0.000	0.000	0.000	0.000
261	C	261	ASN	0	0.039	0.012	41.777	0.002	0.002	0.000	0.000	0.000	0.000
262	C	262	ILE	0	0.035	0.009	40.991	-0.003	-0.003	0.000	0.000	0.000	0.000
263	C	263	GLU	-1	-0.917	-0.951	37.574	-0.048	-0.048	0.000	0.000	0.000	0.000
264	C	264	ALA	0	0.022	0.007	37.231	-0.003	-0.003	0.000	0.000	0.000	0.000
265	C	265	ALA	0	0.028	0.005	36.147	-0.004	-0.004	0.000	0.000	0.000	0.000
266	C	266	VAL	0	-0.041	-0.003	35.298	-0.004	-0.004	0.000	0.000	0.000	0.000
267	C	267	ASN	0	0.029	0.010	32.824	-0.005	-0.005	0.000	0.000	0.000	0.000
268	C	268	GLY	0	-0.012	-0.007	31.493	-0.006	-0.006	0.000	0.000	0.000	0.000
269	C	269	ALA	0	-0.003	-0.017	31.371	-0.006	-0.006	0.000	0.000	0.000	0.000
270	C	270	ALA	0	0.022	0.018	29.878	-0.004	-0.004	0.000	0.000	0.000	0.000
271	C	271	TRP	0	-0.051	-0.034	23.766	-0.009	-0.009	0.000	0.000	0.000	0.000
272	C	272	ALA	0	-0.035	-0.038	26.780	-0.009	-0.009	0.000	0.000	0.000	0.000
273	C	273	ILE	0	-0.050	-0.005	27.290	-0.004	-0.004	0.000	0.000	0.000	0.000
274	C	274	PHE	0	0.049	0.017	25.215	-0.003	-0.003	0.000	0.000	0.000	0.000
275	C	275	HIS	0	0.024	0.041	19.890	0.003	0.003	0.000	0.000	0.000	0.000
276	C	276	ASN	0	-0.051	-0.043	17.922	-0.010	-0.010	0.000	0.000	0.000	0.000
277	C	277	GLN	0	0.000	0.001	16.485	0.005	0.005	0.000	0.000	0.000	0.000
278	C	278	GLY	0	0.051	0.012	21.262	0.007	0.007	0.000	0.000	0.000	0.000
279	C	279	GLN	0	-0.076	-0.015	16.746	0.016	0.016	0.000	0.000	0.000	0.000
280	C	280	ALA	0	0.007	-0.020	20.760	-0.019	-0.019	0.000	0.000	0.000	0.000
281	C	281	CYS	0	-0.007	0.031	23.331	0.006	0.006	0.000	0.000	0.000	0.000
282	C	282	ILE	0	-0.041	-0.011	25.611	0.008	0.008	0.000	0.000	0.000	0.000
283	C	283	ALA	0	-0.015	-0.013	26.028	0.004	0.004	0.000	0.000	0.000	0.000
284	C	284	GLY	0	-0.001	-0.009	27.934	0.005	0.005	0.000	0.000	0.000	0.000
285	C	285	SER	0	-0.009	-0.016	29.553	0.004	0.004	0.000	0.000	0.000	0.000
286	C	286	ARG	1	0.832	0.908	31.407	0.063	0.063	0.000	0.000	0.000	0.000
287	C	287	LEU	0	-0.009	0.013	34.862	0.001	0.001	0.000	0.000	0.000	0.000
288	C	288	ILE	0	0.002	0.001	36.907	0.002	0.002	0.000	0.000	0.000	0.000
289	C	289	LEU	0	-0.001	0.001	39.269	0.000	0.000	0.000	0.000	0.000	0.000
290	C	290	HIS	0	0.042	0.033	42.670	0.001	0.001	0.000	0.000	0.000	0.000
291	C	291	LYS	1	0.868	0.892	46.289	0.029	0.029	0.000	0.000	0.000	0.000
292	C	292	ASP	-1	-0.851	-0.906	48.266	-0.028	-0.028	0.000	0.000	0.000	0.000
293	C	293	ILE	0	-0.039	-0.016	43.456	0.000	0.000	0.000	0.000	0.000	0.000
294	C	294	ALA	0	-0.022	0.002	43.494	-0.001	-0.001	0.000	0.000	0.000	0.000
295	C	295	ASP	-1	-0.778	-0.894	42.982	-0.034	-0.034	0.000	0.000	0.000	0.000
296	C	296	GLN	0	0.022	0.018	43.725	0.000	0.000	0.000	0.000	0.000	0.000
297	C	297	PHE	0	-0.006	-0.030	36.339	-0.001	-0.001	0.000	0.000	0.000	0.000
298	C	298	LEU	0	-0.031	-0.042	38.484	-0.002	-0.002	0.000	0.000	0.000	0.000
299	C	299	GLU	-1	-0.940	-0.951	39.259	-0.034	-0.034	0.000	0.000	0.000	0.000
300	C	300	ARG	1	0.938	0.964	38.329	0.039	0.039	0.000	0.000	0.000	0.000
301	C	301	PHE	0	0.003	0.000	32.156	-0.002	-0.002	0.000	0.000	0.000	0.000
302	C	302	ILE	0	0.014	0.013	34.146	-0.003	-0.003	0.000	0.000	0.000	0.000
303	C	303	ALA	0	-0.005	0.002	34.248	-0.002	-0.002	0.000	0.000	0.000	0.000
304	C	304	LEU	0	0.015	-0.005	30.983	-0.002	-0.002	0.000	0.000	0.000	0.000
305	C	305	ALA	0	0.002	0.003	30.058	-0.003	-0.003	0.000	0.000	0.000	0.000
306	C	306	LYS	1	0.878	0.944	29.333	0.041	0.041	0.000	0.000	0.000	0.000
307	C	307	SER	0	-0.069	-0.027	30.511	0.002	0.002	0.000	0.000	0.000	0.000
308	C	308	ILE	0	-0.034	-0.004	24.647	-0.002	-0.002	0.000	0.000	0.000	0.000
309	C	309	ARG	1	0.777	0.866	23.816	0.076	0.076	0.000	0.000	0.000	0.000
310	C	310	LEU	0	-0.043	-0.008	20.358	-0.012	-0.012	0.000	0.000	0.000	0.000
311	C	311	GLY	0	0.055	0.012	19.191	0.011	0.011	0.000	0.000	0.000	0.000
312	C	312	ASP	-1	-0.741	-0.884	13.460	-0.244	-0.244	0.000	0.000	0.000	0.000
313	C	313	PRO	0	-0.002	0.017	11.999	0.011	0.011	0.000	0.000	0.000	0.000
314	C	314	MET	0	-0.066	-0.019	8.958	-0.056	-0.056	0.000	0.000	0.000	0.000
315	C	315	ASP	-1	-0.844	-0.928	13.043	-0.069	-0.069	0.000	0.000	0.000	0.000
316	C	316	PRO	0	-0.132	-0.060	16.737	-0.009	-0.009	0.000	0.000	0.000	0.000
317	C	317	GLU	-1	-0.816	-0.899	18.590	-0.063	-0.063	0.000	0.000	0.000	0.000
318	C	318	THR	0	-0.112	-0.032	17.061	0.013	0.013	0.000	0.000	0.000	0.000
319	C	319	GLU	-1	-0.868	-0.951	19.932	-0.090	-0.090	0.000	0.000	0.000	0.000
320	C	320	MET	0	-0.074	-0.032	20.411	-0.004	-0.004	0.000	0.000	0.000	0.000
321	C	321	GLY	0	0.077	0.030	16.869	-0.003	-0.003	0.000	0.000	0.000	0.000
322	C	322	PRO	0	-0.050	-0.008	14.288	0.017	0.017	0.000	0.000	0.000	0.000
323	C	323	LEU	0	-0.026	-0.021	16.651	-0.014	-0.014	0.000	0.000	0.000	0.000
324	C	324	THR	0	0.017	-0.015	12.717	0.000	0.000	0.000	0.000	0.000	0.000
325	C	325	SER	0	-0.005	-0.005	13.877	0.010	0.010	0.000	0.000	0.000	0.000
326	C	326	ALA	0	0.039	0.024	16.211	0.000	0.000	0.000	0.000	0.000	0.000
327	C	327	LEU	0	0.029	0.000	18.444	0.003	0.003	0.000	0.000	0.000	0.000
328	C	328	ARG	1	0.868	0.958	19.464	0.111	0.111	0.000	0.000	0.000	0.000
329	C	329	ARG	1	0.995	0.969	19.905	0.070	0.070	0.000	0.000	0.000	0.000
330	C	330	ASP	-1	-0.758	-0.849	22.073	-0.053	-0.053	0.000	0.000	0.000	0.000
331	C	331	ARG	1	0.934	0.967	23.905	0.071	0.071	0.000	0.000	0.000	0.000
332	C	332	VAL	0	-0.038	-0.030	23.781	0.002	0.002	0.000	0.000	0.000	0.000
333	C	333	LEU	0	-0.037	-0.010	25.204	0.003	0.003	0.000	0.000	0.000	0.000
334	C	334	SER	0	-0.024	-0.002	28.010	0.004	0.004	0.000	0.000	0.000	0.000
335	C	335	TYR	0	-0.032	-0.075	28.545	0.004	0.004	0.000	0.000	0.000	0.000
336	C	336	ILE	0	-0.009	0.005	28.343	0.002	0.002	0.000	0.000	0.000	0.000
337	C	337	ASP	-1	-0.822	-0.922	31.922	-0.042	-0.042	0.000	0.000	0.000	0.000
338	C	338	ILE	0	-0.048	-0.025	33.733	0.002	0.002	0.000	0.000	0.000	0.000
339	C	339	ALA	0	-0.075	-0.046	34.622	0.001	0.001	0.000	0.000	0.000	0.000
340	C	340	ILE	0	-0.017	0.018	34.909	0.002	0.002	0.000	0.000	0.000	0.000
341	C	341	GLU	-1	-0.929	-0.959	38.045	-0.033	-0.033	0.000	0.000	0.000	0.000
342	C	342	GLN	0	-0.068	-0.022	39.196	-0.001	-0.001	0.000	0.000	0.000	0.000
343	C	343	GLY	0	-0.009	0.000	41.248	0.000	0.000	0.000	0.000	0.000	0.000
344	C	344	GLY	0	0.004	-0.001	38.914	0.000	0.000	0.000	0.000	0.000	0.000
345	C	345	LYS	1	0.868	0.920	39.764	0.035	0.035	0.000	0.000	0.000	0.000
346	C	346	VAL	0	-0.017	-0.014	34.102	-0.001	-0.001	0.000	0.000	0.000	0.000
347	C	347	LEU	0	-0.005	-0.002	36.304	0.002	0.002	0.000	0.000	0.000	0.000
348	C	348	ALA	0	-0.011	-0.022	32.403	0.001	0.001	0.000	0.000	0.000	0.000
349	C	349	GLY	0	0.039	0.029	30.078	0.000	0.000	0.000	0.000	0.000	0.000
350	C	350	GLY	0	0.001	-0.018	30.072	0.004	0.004	0.000	0.000	0.000	0.000
351	C	351	LYS	1	0.822	0.896	28.565	0.050	0.050	0.000	0.000	0.000	0.000
352	C	352	ALA	0	-0.019	0.011	24.096	-0.004	-0.004	0.000	0.000	0.000	0.000
353	C	353	PRO	0	0.024	0.007	22.736	0.003	0.003	0.000	0.000	0.000	0.000
354	C	354	ASP	-1	-0.942	-0.968	25.749	-0.036	-0.036	0.000	0.000	0.000	0.000
355	C	355	ASP	-1	-0.830	-0.913	23.330	-0.054	-0.054	0.000	0.000	0.000	0.000
356	C	356	LYS	1	0.986	0.986	22.959	0.018	0.018	0.000	0.000	0.000	0.000
357	C	357	ALA	0	-0.101	-0.048	19.561	0.000	0.000	0.000	0.000	0.000	0.000
358	C	358	LEU	0	0.001	-0.020	18.521	-0.014	-0.014	0.000	0.000	0.000	0.000
359	C	359	ALA	0	-0.036	-0.005	19.899	-0.004	-0.004	0.000	0.000	0.000	0.000
360	C	360	ASN	0	-0.052	-0.020	16.651	0.012	0.012	0.000	0.000	0.000	0.000
361	C	361	GLY	0	0.181	-0.013	15.723	-0.004	-0.004	0.000	0.000	0.000	0.000
362	C	362	PHE	0	-0.219	-0.105	13.777	0.018	0.018	0.000	0.000	0.000	0.000
363	C	363	TYR	0	-0.022	-0.023	15.925	-0.010	-0.010	0.000	0.000	0.000	0.000
364	C	364	VAL	0	-0.032	-0.035	20.177	0.011	0.011	0.000	0.000	0.000	0.000
365	C	365	GLU	-1	-0.878	-0.929	23.561	-0.067	-0.067	0.000	0.000	0.000	0.000
366	C	366	PRO	0	0.021	0.007	25.545	0.000	0.000	0.000	0.000	0.000	0.000
367	C	367	THR	0	-0.043	-0.007	27.413	0.007	0.007	0.000	0.000	0.000	0.000
368	C	368	VAL	0	0.011	0.001	30.245	-0.003	-0.003	0.000	0.000	0.000	0.000
369	C	369	VAL	0	-0.018	0.009	33.504	0.004	0.004	0.000	0.000	0.000	0.000
370	C	370	GLU	-1	-0.860	-0.904	36.061	-0.039	-0.039	0.000	0.000	0.000	0.000
371	C	371	ALA	0	0.038	0.004	38.929	0.001	0.001	0.000	0.000	0.000	0.000
372	C	372	LYS	1	0.819	0.906	40.934	0.038	0.038	0.000	0.000	0.000	0.000
373	C	373	PRO	0	0.040	0.036	41.157	-0.001	-0.001	0.000	0.000	0.000	0.000
374	C	374	GLN	0	0.040	0.000	41.309	-0.002	-0.002	0.000	0.000	0.000	0.000
375	C	375	ASP	-1	-0.827	-0.910	39.385	-0.041	-0.041	0.000	0.000	0.000	0.000
376	C	376	ARG	1	1.036	1.011	33.631	0.048	0.048	0.000	0.000	0.000	0.000
377	C	377	VAL	0	0.017	0.024	32.641	-0.003	-0.003	0.000	0.000	0.000	0.000
378	C	378	CYS	0	-0.057	-0.029	34.161	-0.004	-0.004	0.000	0.000	0.000	0.000
379	C	379	GLN	0	-0.105	-0.063	35.947	-0.002	-0.002	0.000	0.000	0.000	0.000
380	C	380	GLU	-1	-0.877	-0.909	31.101	-0.071	-0.071	0.000	0.000	0.000	0.000
381	C	381	GLU	-1	-0.826	-0.908	27.087	-0.105	-0.105	0.000	0.000	0.000	0.000
382	C	382	VAL	0	-0.013	0.020	27.085	-0.001	-0.001	0.000	0.000	0.000	0.000
383	C	383	PHE	0	-0.059	-0.062	20.577	-0.004	-0.004	0.000	0.000	0.000	0.000
384	C	384	GLY	0	0.067	0.010	22.865	-0.008	-0.008	0.000	0.000	0.000	0.000
385	C	385	PRO	0	-0.020	0.041	22.989	0.004	0.004	0.000	0.000	0.000	0.000
386	C	386	PHE	0	-0.001	-0.035	25.598	0.007	0.007	0.000	0.000	0.000	0.000
387	C	387	VAL	0	-0.004	0.009	28.973	-0.001	-0.001	0.000	0.000	0.000	0.000
388	C	388	THR	0	-0.019	-0.017	32.062	0.004	0.004	0.000	0.000	0.000	0.000
389	C	389	VAL	0	-0.020	-0.011	35.534	-0.001	-0.001	0.000	0.000	0.000	0.000
390	C	390	VAL	0	0.022	0.015	38.618	0.002	0.002	0.000	0.000	0.000	0.000
391	C	391	ARG	1	0.799	0.870	41.806	0.035	0.035	0.000	0.000	0.000	0.000
392	C	392	PHE	0	-0.021	-0.005	43.839	0.001	0.001	0.000	0.000	0.000	0.000
393	C	393	SER	0	0.014	0.006	47.426	0.001	0.001	0.000	0.000	0.000	0.000
394	C	394	SER	0	-0.002	0.006	50.236	0.001	0.001	0.000	0.000	0.000	0.000
395	C	395	ASP	-1	-0.796	-0.878	48.381	-0.037	-0.037	0.000	0.000	0.000	0.000
396	C	396	GLU	-1	-0.858	-0.951	47.950	-0.036	-0.036	0.000	0.000	0.000	0.000
397	C	397	GLU	-1	-0.830	-0.916	47.825	-0.035	-0.035	0.000	0.000	0.000	0.000
398	C	398	ALA	0	0.021	0.006	44.362	-0.001	-0.001	0.000	0.000	0.000	0.000
399	C	399	LEU	0	-0.018	-0.011	43.855	-0.002	-0.002	0.000	0.000	0.000	0.000
400	C	400	ALA	0	0.011	0.000	44.173	-0.002	-0.002	0.000	0.000	0.000	0.000
401	C	401	ILE	0	-0.018	-0.004	41.364	-0.001	-0.001	0.000	0.000	0.000	0.000
402	C	402	ALA	0	-0.038	-0.033	39.952	-0.002	-0.002	0.000	0.000	0.000	0.000
403	C	403	ASN	0	0.009	-0.007	39.572	-0.005	-0.005	0.000	0.000	0.000	0.000
404	C	404	ASN	0	-0.072	0.007	41.944	0.001	0.001	0.000	0.000	0.000	0.000
405	C	405	THR	0	-0.017	-0.014	36.459	-0.002	-0.002	0.000	0.000	0.000	0.000
406	C	406	GLU	-1	-0.847	-0.909	36.883	-0.053	-0.053	0.000	0.000	0.000	0.000
407	C	407	TYR	0	-0.074	-0.035	30.690	-0.001	-0.001	0.000	0.000	0.000	0.000
408	C	408	GLY	0	0.056	0.014	34.002	0.003	0.003	0.000	0.000	0.000	0.000
409	C	409	LEU	0	-0.110	0.058	27.527	0.001	0.001	0.000	0.000	0.000	0.000
410	C	410	GLY	0	0.039	0.009	31.616	-0.001	-0.001	0.000	0.000	0.000	0.000
411	C	411	SER	0	-0.015	-0.009	32.535	0.004	0.004	0.000	0.000	0.000	0.000
412	C	412	GLY	0	0.054	0.003	34.772	-0.003	-0.003	0.000	0.000	0.000	0.000
413	C	413	LEU	0	-0.030	0.008	36.538	0.002	0.002	0.000	0.000	0.000	0.000
414	C	414	TRP	0	0.011	0.022	34.589	-0.001	-0.001	0.000	0.000	0.000	0.000
415	C	415	THR	0	-0.047	-0.019	41.158	0.002	0.002	0.000	0.000	0.000	0.000
416	C	416	GLN	0	0.013	0.014	44.195	-0.002	-0.002	0.000	0.000	0.000	0.000
417	C	417	ASN	0	-0.035	-0.001	46.863	0.001	0.001	0.000	0.000	0.000	0.000
418	C	418	LEU	0	0.033	0.016	47.610	-0.001	-0.001	0.000	0.000	0.000	0.000
419	C	419	ALA	0	0.018	0.002	48.117	-0.001	-0.001	0.000	0.000	0.000	0.000
420	C	420	ARG	1	0.792	0.862	46.730	0.034	0.034	0.000	0.000	0.000	0.000
421	C	421	ALA	0	0.026	0.014	43.965	-0.001	-0.001	0.000	0.000	0.000	0.000
422	C	422	HIS	0	0.024	0.009	44.090	-0.003	-0.003	0.000	0.000	0.000	0.000
423	C	423	LYS	1	0.857	0.931	45.704	0.035	0.035	0.000	0.000	0.000	0.000
424	C	424	MET	0	-0.032	-0.006	43.749	0.001	0.001	0.000	0.000	0.000	0.000
425	C	425	ALA	0	0.038	0.001	41.109	-0.001	-0.001	0.000	0.000	0.000	0.000
426	C	426	ASN	0	-0.079	-0.027	41.833	-0.002	-0.002	0.000	0.000	0.000	0.000
427	C	427	ALA	0	-0.019	-0.005	44.487	0.000	0.000	0.000	0.000	0.000	0.000
428	C	428	ILE	0	-0.012	-0.009	38.958	0.000	0.000	0.000	0.000	0.000	0.000
429	C	429	HIS	0	-0.012	0.002	40.260	-0.001	-0.001	0.000	0.000	0.000	0.000
430	C	430	ALA	0	0.018	-0.071	35.127	-0.002	-0.002	0.000	0.000	0.000	0.000
431	C	431	GLY	0	-0.043	-0.024	34.268	0.002	0.002	0.000	0.000	0.000	0.000
432	C	432	MET	0	-0.058	-0.024	29.557	-0.003	-0.003	0.000	0.000	0.000	0.000
433	C	433	CYS	0	-0.013	-0.001	34.553	0.002	0.002	0.000	0.000	0.000	0.000
434	C	434	TRP	0	-0.034	-0.011	29.552	0.000	0.000	0.000	0.000	0.000	0.000
435	C	435	ILE	0	0.067	0.018	35.727	0.002	0.002	0.000	0.000	0.000	0.000
436	C	436	ASN	0	-0.033	-0.024	38.233	0.000	0.000	0.000	0.000	0.000	0.000
437	C	437	CYS	0	-0.079	-0.041	33.491	-0.002	-0.002	0.000	0.000	0.000	0.000
438	C	438	TYR	0	0.031	-0.025	30.325	-0.001	-0.001	0.000	0.000	0.000	0.000
439	C	439	LYS	1	0.820	0.951	24.133	0.123	0.123	0.000	0.000	0.000	0.000
440	C	440	ARG	1	0.906	0.975	27.417	0.083	0.083	0.000	0.000	0.000	0.000
441	C	441	VAL	0	0.044	0.017	25.548	0.002	0.002	0.000	0.000	0.000	0.000
442	C	442	SER	0	-0.004	-0.005	27.173	-0.003	-0.003	0.000	0.000	0.000	0.000
443	C	443	PRO	0	0.089	0.018	24.946	0.000	0.000	0.000	0.000	0.000	0.000
444	C	444	GLY	0	0.046	0.040	27.132	0.000	0.000	0.000	0.000	0.000	0.000
445	C	445	SER	0	-0.048	-0.034	30.180	0.007	0.007	0.000	0.000	0.000	0.000
446	C	446	PRO	0	-0.021	-0.001	30.211	-0.006	-0.006	0.000	0.000	0.000	0.000
447	C	447	PHE	0	0.036	0.012	25.610	0.004	0.004	0.000	0.000	0.000	0.000
448	C	448	GLY	0	0.029	-0.001	28.923	-0.006	-0.006	0.000	0.000	0.000	0.000
449	C	449	GLY	0	0.047	0.022	30.317	0.004	0.004	0.000	0.000	0.000	0.000
450	C	450	VAL	0	0.020	0.028	32.447	0.001	0.001	0.000	0.000	0.000	0.000
451	C	451	GLY	0	0.050	0.018	35.427	-0.001	-0.001	0.000	0.000	0.000	0.000
452	C	452	GLN	0	-0.015	-0.019	34.970	-0.004	-0.004	0.000	0.000	0.000	0.000
453	C	453	SER	0	0.006	-0.009	31.484	-0.001	-0.001	0.000	0.000	0.000	0.000
454	C	454	GLY	0	-0.061	-0.019	30.496	-0.008	-0.008	0.000	0.000	0.000	0.000
455	C	455	TYR	0	-0.033	-0.010	31.548	0.004	0.004	0.000	0.000	0.000	0.000
456	C	456	GLY	0	0.058	0.031	30.810	-0.005	-0.005	0.000	0.000	0.000	0.000
457	C	457	ARG	1	0.794	0.897	30.115	0.085	0.085	0.000	0.000	0.000	0.000
458	C	458	GLU	-1	-0.775	-0.888	24.002	-0.156	-0.156	0.000	0.000	0.000	0.000
459	C	459	MET	0	-0.037	-0.008	23.699	0.003	0.003	0.000	0.000	0.000	0.000
460	C	460	GLY	0	0.046	0.009	28.098	0.006	0.006	0.000	0.000	0.000	0.000
461	C	461	PHE	0	0.022	-0.003	30.784	-0.005	-0.005	0.000	0.000	0.000	0.000
462	C	462	GLU	-1	-0.909	-0.945	32.659	-0.076	-0.076	0.000	0.000	0.000	0.000
463	C	463	ALA	0	0.025	0.027	27.565	-0.001	-0.001	0.000	0.000	0.000	0.000
464	C	464	ILE	0	-0.022	-0.016	28.592	-0.003	-0.003	0.000	0.000	0.000	0.000
465	C	465	HIS	0	0.001	0.012	30.819	0.005	0.005	0.000	0.000	0.000	0.000
466	C	466	ASP	-1	-0.813	-0.919	29.688	-0.099	-0.099	0.000	0.000	0.000	0.000
467	C	467	TYR	0	-0.045	-0.032	24.697	-0.008	-0.008	0.000	0.000	0.000	0.000
468	C	468	THR	0	0.044	0.015	29.930	0.002	0.002	0.000	0.000	0.000	0.000
469	C	469	GLU	-1	-0.831	-0.886	33.044	-0.071	-0.071	0.000	0.000	0.000	0.000
470	C	470	ALA	0	-0.021	0.002	36.278	0.001	0.001	0.000	0.000	0.000	0.000
471	C	471	ARG	1	0.825	0.879	36.603	0.065	0.065	0.000	0.000	0.000	0.000
472	C	472	SER	0	0.022	0.014	41.455	0.001	0.001	0.000	0.000	0.000	0.000
473	C	473	VAL	0	-0.006	-0.006	44.580	0.001	0.001	0.000	0.000	0.000	0.000
474	C	474	TRP	0	0.024	0.005	47.217	0.001	0.001	0.000	0.000	0.000	0.000
475	C	475	VAL	0	-0.022	-0.015	50.851	0.000	0.000	0.000	0.000	0.000	0.000
476	C	476	ASN	0	-0.013	-0.018	53.251	0.001	0.001	0.000	0.000	0.000	0.000
477	C	477	VAL	0	-0.031	-0.026	55.899	0.000	0.000	0.000	0.000	0.000	0.000
478	C	478	ASP	-1	-0.909	-0.937	58.439	-0.020	-0.020	0.000	0.000	0.000	0.000
479	C	479	ALA	0	0.023	0.029	60.167	0.000	0.000	0.000	0.000	0.000	0.000
480	C	480	LYS	1	0.929	0.972	62.285	0.022	0.022	0.000	0.000	0.000	0.000
481	C	481	ILE	0	-0.022	-0.027	60.352	0.000	0.000	0.000	0.000	0.000	0.000
482	C	482	ALA	0	-0.040	-0.009	64.866	0.000	0.000	0.000	0.000	0.000	0.000
483	C	483	PRO	0	0.015	-0.008	66.023	-0.001	-0.001	0.000	0.000	0.000	0.000
484	C	484	HIS	0	0.000	0.013	64.294	0.000	0.000	0.000	0.000	0.000	0.000
485	C	485	PHE	0	0.013	0.008	64.359	0.000	0.000	0.000	0.000	0.000	0.000
486	C	486	LYS	1	0.975	0.986	69.084	0.018	0.018	0.000	0.000	0.000	0.000
487	C	487	ARG	1	1.014	1.012	71.771	0.017	0.017	0.000	0.000	0.000	0.000

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