FMO DATABASE

FMODB ID: 94382

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	487
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9071944.166193
FMO2-HF: Nuclear repulsion	8888313.170716
FMO2-HF: Total energy	-183630.995477
FMO2-MP2: Total energy	-184167.557297

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.
-9.596	-7.324	13.616	-4.237	-11.655	-0.016

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 : -0.021 / q_NPA : -0.026

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	-0.020	-0.011	2.673	-5.073	-2.204	0.583	-1.423	-2.030	-0.013
4	C	4	GLN	0	-0.015	0.008	4.761	0.689	0.843	-0.001	-0.014	-0.139	0.000
5	C	5	LEU	0	-0.029	-0.001	8.250	-0.207	-0.207	0.000	0.000	0.000	0.000
6	C	6	TYR	0	0.004	0.000	10.289	0.025	0.025	0.000	0.000	0.000	0.000
7	C	7	ILE	0	0.049	0.016	12.087	-0.008	-0.008	0.000	0.000	0.000	0.000
8	C	8	ASP	-1	-0.673	-0.797	15.824	0.040	0.040	0.000	0.000	0.000	0.000
9	C	9	GLY	0	-0.044	-0.019	15.519	0.031	0.031	0.000	0.000	0.000	0.000
10	C	10	ARG	1	0.884	0.953	13.194	-0.155	-0.155	0.000	0.000	0.000	0.000
11	C	11	PHE	0	0.054	0.021	7.561	-0.089	-0.089	0.000	0.000	0.000	0.000
12	C	12	VAL	0	-0.044	-0.012	11.073	0.129	0.129	0.000	0.000	0.000	0.000
13	C	13	ASP	-1	-0.846	-0.935	10.840	0.202	0.202	0.000	0.000	0.000	0.000
14	C	14	ALA	0	0.026	0.009	13.035	-0.023	-0.023	0.000	0.000	0.000	0.000
15	C	15	VAL	0	-0.016	-0.019	15.495	0.035	0.035	0.000	0.000	0.000	0.000
16	C	16	ALA	0	-0.051	-0.031	18.818	0.016	0.016	0.000	0.000	0.000	0.000
17	C	17	GLY	0	-0.040	-0.022	15.578	0.010	0.010	0.000	0.000	0.000	0.000
18	C	18	GLY	0	0.019	0.020	15.916	0.019	0.019	0.000	0.000	0.000	0.000
19	C	19	THR	0	0.001	-0.023	11.808	0.045	0.045	0.000	0.000	0.000	0.000
20	C	20	ILE	0	-0.065	-0.033	11.235	-0.057	-0.057	0.000	0.000	0.000	0.000
21	C	21	ASP	-1	-0.859	-0.930	9.796	0.366	0.366	0.000	0.000	0.000	0.000
22	C	22	VAL	0	-0.023	-0.010	5.628	-0.127	-0.127	0.000	0.000	0.000	0.000
23	C	23	VAL	0	0.004	0.002	6.870	0.045	0.045	0.000	0.000	0.000	0.000
24	C	24	SER	0	0.000	0.027	7.431	-0.111	-0.111	0.000	0.000	0.000	0.000
25	C	25	PRO	0	0.009	-0.041	8.806	0.101	0.101	0.000	0.000	0.000	0.000
26	C	26	HIS	0	0.095	0.141	11.377	0.062	0.062	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.837	-0.744	11.116	-0.374	-0.374	0.000	0.000	0.000	0.000
28	C	28	GLY	0	0.050	0.036	12.237	0.054	0.054	0.000	0.000	0.000	0.000
29	C	29	SER	0	-0.104	-0.122	9.678	0.033	0.033	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.057	-0.047	7.367	-0.040	-0.040	0.000	0.000	0.000	0.000
31	C	31	ILE	0	-0.022	-0.013	2.254	0.577	-1.747	5.271	-0.648	-2.299	-0.004
32	C	32	THR	0	-0.006	-0.019	2.871	-2.324	-1.998	3.588	-1.181	-2.734	0.002
33	C	33	ARG	1	0.915	0.968	4.986	-1.234	-1.107	0.000	-0.052	-0.076	0.000
34	C	34	ILE	0	-0.033	-0.013	5.690	0.042	0.042	0.000	0.000	0.000	0.000
35	C	35	ALA	0	-0.006	-0.006	8.100	0.009	0.009	0.000	0.000	0.000	0.000
36	C	36	ALA	0	-0.070	-0.023	10.858	-0.083	-0.083	0.000	0.000	0.000	0.000
37	C	37	ALA	0	0.003	-0.010	13.559	0.024	0.024	0.000	0.000	0.000	0.000
38	C	38	GLU	-1	-0.950	-0.999	15.666	0.000	0.000	0.000	0.000	0.000	0.000
39	C	39	ALA	0	0.025	-0.013	19.359	-0.009	-0.009	0.000	0.000	0.000	0.000
40	C	40	ALA	0	0.044	0.022	21.762	-0.002	-0.002	0.000	0.000	0.000	0.000
41	C	41	ASP	-1	-0.772	-0.864	16.973	-0.007	-0.007	0.000	0.000	0.000	0.000
42	C	42	VAL	0	0.006	-0.004	18.869	-0.015	-0.015	0.000	0.000	0.000	0.000
43	C	43	ASP	-1	-0.885	-0.924	20.260	-0.038	-0.038	0.000	0.000	0.000	0.000
44	C	44	LEU	0	-0.030	-0.012	19.928	0.004	0.004	0.000	0.000	0.000	0.000
45	C	45	ALA	0	-0.016	-0.003	18.041	0.001	0.001	0.000	0.000	0.000	0.000
46	C	46	VAL	0	0.004	-0.014	19.673	-0.003	-0.003	0.000	0.000	0.000	0.000
47	C	47	ALA	0	0.000	0.007	22.915	0.004	0.004	0.000	0.000	0.000	0.000
48	C	48	ALA	0	-0.026	-0.010	20.577	0.009	0.009	0.000	0.000	0.000	0.000
49	C	49	ALA	0	0.042	0.028	21.476	0.003	0.003	0.000	0.000	0.000	0.000
50	C	50	LYS	1	0.856	0.942	22.995	0.034	0.034	0.000	0.000	0.000	0.000
51	C	51	ARG	1	0.649	0.748	22.069	0.011	0.011	0.000	0.000	0.000	0.000
52	C	52	ALA	0	-0.004	0.001	23.560	0.006	0.006	0.000	0.000	0.000	0.000
53	C	53	PHE	0	0.039	0.046	25.523	0.000	0.000	0.000	0.000	0.000	0.000
54	C	54	PRO	0	-0.008	0.041	27.511	-0.002	-0.002	0.000	0.000	0.000	0.000
55	C	55	ALA	0	0.024	0.008	27.949	0.000	0.000	0.000	0.000	0.000	0.000
56	C	56	TRP	0	0.023	0.029	23.244	0.004	0.004	0.000	0.000	0.000	0.000
57	C	57	SER	0	-0.034	-0.081	27.761	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	58	ALA	0	-0.092	-0.050	30.247	0.000	0.000	0.000	0.000	0.000	0.000
59	C	59	LEU	0	-0.027	0.000	26.532	0.004	0.004	0.000	0.000	0.000	0.000
60	C	60	GLY	0	0.039	0.025	30.505	0.003	0.003	0.000	0.000	0.000	0.000
61	C	61	ALA	0	0.012	0.005	30.667	-0.003	-0.003	0.000	0.000	0.000	0.000
62	C	62	ALA	0	0.067	0.021	29.851	-0.007	-0.007	0.000	0.000	0.000	0.000
63	C	63	GLU	-1	-0.902	-0.952	26.637	-0.047	-0.047	0.000	0.000	0.000	0.000
64	C	64	ARG	1	0.839	0.954	25.552	0.076	0.076	0.000	0.000	0.000	0.000
65	C	65	GLY	0	0.043	0.015	25.047	-0.014	-0.014	0.000	0.000	0.000	0.000
66	C	66	ARG	1	0.882	0.933	25.507	0.026	0.026	0.000	0.000	0.000	0.000
67	C	67	LEU	0	-0.001	0.009	20.987	-0.003	-0.003	0.000	0.000	0.000	0.000
68	C	68	LEU	0	0.024	0.017	20.754	-0.019	-0.019	0.000	0.000	0.000	0.000
69	C	69	LEU	0	-0.050	-0.022	21.409	-0.021	-0.021	0.000	0.000	0.000	0.000
70	C	70	LYS	1	0.925	0.969	20.163	0.026	0.026	0.000	0.000	0.000	0.000
71	C	71	LEU	0	-0.007	0.006	14.983	-0.001	-0.001	0.000	0.000	0.000	0.000
72	C	72	ALA	0	-0.036	-0.014	17.122	-0.036	-0.036	0.000	0.000	0.000	0.000
73	C	73	ASP	-1	-0.835	-0.911	18.377	-0.159	-0.159	0.000	0.000	0.000	0.000
74	C	74	ARG	1	0.816	0.905	12.404	0.032	0.032	0.000	0.000	0.000	0.000
75	C	75	ILE	0	-0.010	-0.024	13.680	-0.034	-0.034	0.000	0.000	0.000	0.000
76	C	76	GLU	-1	-0.867	-0.946	14.377	-0.267	-0.267	0.000	0.000	0.000	0.000
77	C	77	GLU	-1	-0.959	-0.996	15.940	-0.117	-0.117	0.000	0.000	0.000	0.000
78	C	78	CYS	0	-0.088	-0.018	10.626	0.053	0.053	0.000	0.000	0.000	0.000
79	C	79	SER	0	-0.017	0.009	11.186	-0.147	-0.147	0.000	0.000	0.000	0.000
80	C	80	GLU	-1	-0.726	-0.873	11.841	-0.628	-0.628	0.000	0.000	0.000	0.000
81	C	81	GLU	-1	-0.864	-0.926	5.798	-0.687	-0.687	0.000	0.000	0.000	0.000
82	C	82	LEU	0	-0.030	-0.001	7.440	-0.407	-0.407	0.000	0.000	0.000	0.000
83	C	83	ALA	0	0.053	0.015	8.713	-0.192	-0.192	0.000	0.000	0.000	0.000
84	C	84	GLN	0	0.015	-0.041	7.421	-0.023	-0.023	0.000	0.000	0.000	0.000
85	C	85	LEU	0	-0.035	-0.002	2.769	-1.289	-0.345	0.348	-0.216	-1.077	-0.001
86	C	86	GLU	-1	-0.720	-0.924	5.620	-1.096	-1.096	0.000	0.000	0.000	0.000
87	C	87	SER	0	-0.088	-0.078	8.137	0.280	0.280	0.000	0.000	0.000	0.000
88	C	88	LEU	0	-0.016	0.026	3.524	-0.236	0.090	0.028	-0.062	-0.291	0.000
89	C	89	ASN	0	-0.037	-0.030	4.631	0.015	0.092	-0.001	-0.003	-0.073	0.000
90	C	90	THR	0	-0.066	-0.079	6.392	0.234	0.234	0.000	0.000	0.000	0.000
91	C	91	GLY	0	-0.015	-0.002	10.050	0.135	0.135	0.000	0.000	0.000	0.000
92	C	92	HIS	1	0.855	0.901	11.864	0.663	0.663	0.000	0.000	0.000	0.000
93	C	93	PRO	0	0.156	0.181	12.832	-0.089	-0.089	0.000	0.000	0.000	0.000
94	C	94	ILE	0	0.108	0.094	11.147	0.004	0.004	0.000	0.000	0.000	0.000
95	C	95	ARG	1	0.940	0.970	14.279	0.281	0.281	0.000	0.000	0.000	0.000
96	C	96	ASP	-1	-0.916	-0.986	16.571	-0.319	-0.319	0.000	0.000	0.000	0.000
97	C	97	SER	0	-0.061	-0.028	11.954	0.020	0.020	0.000	0.000	0.000	0.000
98	C	98	ARG	1	0.866	0.924	14.386	0.472	0.472	0.000	0.000	0.000	0.000
99	C	99	GLY	0	-0.009	-0.003	16.504	0.031	0.031	0.000	0.000	0.000	0.000
100	C	100	LEU	0	-0.057	-0.033	18.202	0.038	0.038	0.000	0.000	0.000	0.000
101	C	101	ASP	-1	-0.822	-0.897	14.031	-0.547	-0.547	0.000	0.000	0.000	0.000
102	C	102	VAL	0	0.058	0.032	13.202	0.014	0.014	0.000	0.000	0.000	0.000
103	C	103	PRO	0	0.018	0.016	15.692	0.034	0.034	0.000	0.000	0.000	0.000
104	C	104	ARG	1	0.904	0.955	19.214	0.322	0.322	0.000	0.000	0.000	0.000
105	C	105	THR	0	0.019	0.003	14.629	0.020	0.020	0.000	0.000	0.000	0.000
106	C	106	ALA	0	0.043	0.031	17.708	0.025	0.025	0.000	0.000	0.000	0.000
107	C	107	ALA	0	-0.030	-0.018	19.142	0.034	0.034	0.000	0.000	0.000	0.000
108	C	108	CYS	0	-0.067	-0.016	20.673	0.029	0.029	0.000	0.000	0.000	0.000
109	C	109	PHE	0	0.072	0.021	15.911	0.029	0.029	0.000	0.000	0.000	0.000
110	C	110	ARG	1	0.839	0.922	21.360	0.204	0.204	0.000	0.000	0.000	0.000
111	C	111	TYR	0	-0.017	-0.005	24.015	0.021	0.021	0.000	0.000	0.000	0.000
112	C	112	PHE	0	0.013	-0.010	23.981	0.015	0.015	0.000	0.000	0.000	0.000
113	C	113	GLY	0	0.033	0.011	25.160	0.012	0.012	0.000	0.000	0.000	0.000
114	C	114	GLY	0	-0.014	0.007	26.232	0.014	0.014	0.000	0.000	0.000	0.000
115	C	115	MET	0	-0.039	0.003	28.717	0.010	0.010	0.000	0.000	0.000	0.000
116	C	116	ALA	0	0.019	0.007	28.143	0.008	0.008	0.000	0.000	0.000	0.000
117	C	117	ASP	-1	-0.902	-0.951	30.073	-0.070	-0.070	0.000	0.000	0.000	0.000
118	C	118	LYS	1	0.821	0.894	32.490	0.088	0.088	0.000	0.000	0.000	0.000
119	C	119	ILE	0	-0.046	-0.009	30.323	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	120	GLU	-1	-0.947	-0.964	34.917	-0.054	-0.054	0.000	0.000	0.000	0.000
121	C	121	GLY	0	-0.048	-0.023	38.565	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	122	SER	0	0.005	-0.007	40.808	0.000	0.000	0.000	0.000	0.000	0.000
123	C	123	VAL	0	-0.011	-0.018	44.394	0.002	0.002	0.000	0.000	0.000	0.000
124	C	124	ILE	0	-0.024	-0.009	46.736	-0.001	-0.001	0.000	0.000	0.000	0.000
125	C	125	PRO	0	-0.013	-0.005	50.200	0.002	0.002	0.000	0.000	0.000	0.000
126	C	126	VAL	0	-0.015	0.006	52.565	0.000	0.000	0.000	0.000	0.000	0.000
127	C	127	ASP	-1	-0.928	-0.959	55.315	-0.025	-0.025	0.000	0.000	0.000	0.000
128	C	128	ALA	0	0.019	-0.009	58.224	0.000	0.000	0.000	0.000	0.000	0.000
129	C	129	GLY	0	0.014	0.008	59.605	0.001	0.001	0.000	0.000	0.000	0.000
130	C	130	PHE	0	-0.024	-0.017	55.136	0.001	0.001	0.000	0.000	0.000	0.000
131	C	131	LEU	0	0.003	0.012	50.348	-0.001	-0.001	0.000	0.000	0.000	0.000
132	C	132	ASN	0	-0.010	-0.001	48.410	-0.001	-0.001	0.000	0.000	0.000	0.000
133	C	133	TYR	0	0.044	0.019	43.996	-0.002	-0.002	0.000	0.000	0.000	0.000
134	C	134	VAL	0	-0.008	0.001	41.844	0.001	0.001	0.000	0.000	0.000	0.000
135	C	135	GLN	0	-0.008	-0.006	39.105	-0.005	-0.005	0.000	0.000	0.000	0.000
136	C	136	ARG	1	0.981	0.996	35.445	0.074	0.074	0.000	0.000	0.000	0.000
137	C	137	LYS	1	0.859	0.942	34.772	0.044	0.044	0.000	0.000	0.000	0.000
138	C	138	PRO	0	0.060	0.035	29.501	-0.003	-0.003	0.000	0.000	0.000	0.000
139	C	139	ILE	0	-0.042	-0.002	29.447	0.005	0.005	0.000	0.000	0.000	0.000
140	C	140	GLY	0	0.010	-0.007	29.163	0.008	0.008	0.000	0.000	0.000	0.000
141	C	141	VAL	0	-0.015	0.016	23.914	-0.008	-0.008	0.000	0.000	0.000	0.000
142	C	142	VAL	0	-0.010	0.002	22.984	0.004	0.004	0.000	0.000	0.000	0.000
143	C	143	ALA	0	0.037	0.019	21.625	-0.010	-0.010	0.000	0.000	0.000	0.000
144	C	144	GLN	0	-0.051	-0.049	19.132	-0.016	-0.016	0.000	0.000	0.000	0.000
145	C	145	ILE	0	0.009	0.018	18.377	-0.021	-0.021	0.000	0.000	0.000	0.000
146	C	146	VAL	0	-0.040	-0.019	15.111	0.017	0.017	0.000	0.000	0.000	0.000
147	C	147	PRO	0	-0.017	-0.012	16.797	-0.003	-0.003	0.000	0.000	0.000	0.000
148	C	148	TRP	0	0.043	-0.001	13.413	-0.017	-0.017	0.000	0.000	0.000	0.000
149	C	149	ASN	0	0.020	0.024	13.674	-0.053	-0.053	0.000	0.000	0.000	0.000
150	C	150	PHE	0	-0.017	-0.024	14.921	-0.005	-0.005	0.000	0.000	0.000	0.000
151	C	151	PRO	0	-0.028	0.019	10.908	0.043	0.043	0.000	0.000	0.000	0.000
152	C	152	LEU	0	0.031	0.022	10.731	0.020	0.020	0.000	0.000	0.000	0.000
153	C	153	MET	0	0.069	0.072	12.477	0.064	0.064	0.000	0.000	0.000	0.000
154	C	154	PHE	0	-0.027	0.024	16.027	0.060	0.060	0.000	0.000	0.000	0.000
155	C	155	THR	0	0.003	-0.016	12.774	0.053	0.053	0.000	0.000	0.000	0.000
156	C	156	SER	0	-0.161	-0.102	16.061	0.043	0.043	0.000	0.000	0.000	0.000
157	C	157	TRP	0	0.076	-0.015	18.688	0.039	0.039	0.000	0.000	0.000	0.000
158	C	158	LYS	1	0.887	0.955	19.142	0.255	0.255	0.000	0.000	0.000	0.000
159	C	159	MET	0	0.014	0.003	14.446	0.033	0.033	0.000	0.000	0.000	0.000
160	C	160	GLY	0	-0.012	0.003	20.094	0.020	0.020	0.000	0.000	0.000	0.000
161	C	161	PRO	0	-0.017	-0.014	22.298	0.022	0.022	0.000	0.000	0.000	0.000
162	C	162	ALA	0	0.012	0.005	22.907	0.017	0.017	0.000	0.000	0.000	0.000
163	C	163	LEU	0	0.030	0.013	19.286	0.019	0.019	0.000	0.000	0.000	0.000
164	C	164	ALA	0	0.016	0.016	23.838	0.017	0.017	0.000	0.000	0.000	0.000
165	C	165	ALA	0	-0.015	-0.019	26.651	0.014	0.014	0.000	0.000	0.000	0.000
166	C	166	GLY	0	-0.025	-0.019	27.042	0.011	0.011	0.000	0.000	0.000	0.000
167	C	167	ASN	0	-0.048	-0.019	25.411	0.017	0.017	0.000	0.000	0.000	0.000
168	C	168	THR	0	-0.044	-0.036	22.866	-0.007	-0.007	0.000	0.000	0.000	0.000
169	C	169	ILE	0	0.010	-0.010	18.199	0.001	0.001	0.000	0.000	0.000	0.000
170	C	170	VAL	0	-0.020	0.001	17.990	-0.005	-0.005	0.000	0.000	0.000	0.000
171	C	171	ILE	0	0.004	-0.011	14.525	0.011	0.011	0.000	0.000	0.000	0.000
172	C	172	LYS	1	0.881	0.954	14.960	0.212	0.212	0.000	0.000	0.000	0.000
173	C	173	PRO	0	0.056	0.010	10.987	0.032	0.032	0.000	0.000	0.000	0.000
174	C	174	SER	0	-0.024	-0.024	13.614	0.035	0.035	0.000	0.000	0.000	0.000
175	C	175	GLU	-1	-0.839	-0.937	11.682	-0.273	-0.273	0.000	0.000	0.000	0.000
176	C	176	ILE	0	-0.068	-0.025	10.478	0.045	0.045	0.000	0.000	0.000	0.000
177	C	177	THR	0	0.061	0.030	8.479	0.025	0.025	0.000	0.000	0.000	0.000
178	C	178	PRO	0	-0.022	-0.004	6.698	-0.068	-0.068	0.000	0.000	0.000	0.000
179	C	179	LEU	0	0.094	0.028	1.996	-0.814	-1.091	3.801	-0.635	-2.890	0.000
180	C	180	SER	0	-0.010	0.005	5.058	-0.535	-0.485	-0.001	-0.003	-0.046	0.000
181	C	181	THR	0	-0.020	-0.010	7.039	0.239	0.239	0.000	0.000	0.000	0.000
182	C	182	LEU	0	-0.040	-0.020	5.173	0.279	0.279	0.000	0.000	0.000	0.000
183	C	183	ARG	1	0.855	0.912	5.489	0.598	0.598	0.000	0.000	0.000	0.000
184	C	184	ILE	0	0.024	0.013	7.282	0.376	0.376	0.000	0.000	0.000	0.000
185	C	185	VAL	0	0.017	-0.016	10.066	0.159	0.159	0.000	0.000	0.000	0.000
186	C	186	GLU	-1	-0.869	-0.913	6.870	0.417	0.417	0.000	0.000	0.000	0.000
187	C	187	LEU	0	0.033	0.015	10.231	0.136	0.136	0.000	0.000	0.000	0.000
188	C	188	MET	0	-0.042	-0.014	12.084	0.070	0.070	0.000	0.000	0.000	0.000
189	C	189	THR	0	-0.061	-0.021	12.974	0.074	0.074	0.000	0.000	0.000	0.000
190	C	190	GLU	-1	-0.846	-0.899	10.419	0.134	0.134	0.000	0.000	0.000	0.000
191	C	191	VAL	0	-0.042	-0.021	14.449	0.028	0.028	0.000	0.000	0.000	0.000
192	C	192	GLY	0	-0.028	-0.017	17.497	0.004	0.004	0.000	0.000	0.000	0.000
193	C	193	PHE	0	-0.027	-0.019	17.693	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	194	PRO	0	-0.026	-0.005	18.776	0.015	0.015	0.000	0.000	0.000	0.000
195	C	195	LYS	1	0.956	0.975	18.339	-0.053	-0.053	0.000	0.000	0.000	0.000
196	C	196	GLY	0	0.036	0.012	18.559	0.007	0.007	0.000	0.000	0.000	0.000
197	C	197	VAL	0	-0.031	0.000	20.160	-0.009	-0.009	0.000	0.000	0.000	0.000
198	C	198	VAL	0	0.035	0.012	15.330	-0.011	-0.011	0.000	0.000	0.000	0.000
199	C	199	ASN	0	-0.058	-0.027	15.317	0.033	0.033	0.000	0.000	0.000	0.000
200	C	200	VAL	0	0.007	0.003	10.485	0.001	0.001	0.000	0.000	0.000	0.000
201	C	201	VAL	0	0.003	-0.010	12.661	0.005	0.005	0.000	0.000	0.000	0.000
202	C	202	PRO	0	0.021	0.022	9.331	0.033	0.033	0.000	0.000	0.000	0.000
203	C	203	GLY	0	0.097	0.045	12.427	0.054	0.054	0.000	0.000	0.000	0.000
204	C	204	TYR	0	0.062	0.030	15.018	-0.031	-0.031	0.000	0.000	0.000	0.000
205	C	205	GLY	0	-0.039	-0.027	17.791	-0.007	-0.007	0.000	0.000	0.000	0.000
206	C	206	HIS	0	-0.002	-0.011	20.413	-0.010	-0.010	0.000	0.000	0.000	0.000
207	C	207	THR	0	0.065	0.042	18.797	0.002	0.002	0.000	0.000	0.000	0.000
208	C	208	ALA	0	0.053	0.032	17.418	0.003	0.003	0.000	0.000	0.000	0.000
209	C	209	GLY	0	-0.024	-0.017	19.390	-0.006	-0.006	0.000	0.000	0.000	0.000
210	C	210	GLN	0	-0.068	-0.033	21.055	-0.006	-0.006	0.000	0.000	0.000	0.000
211	C	211	ALA	0	0.056	0.037	22.148	0.004	0.004	0.000	0.000	0.000	0.000
212	C	212	LEU	0	0.011	-0.004	19.101	0.003	0.003	0.000	0.000	0.000	0.000
213	C	213	ALA	0	-0.005	-0.015	23.372	0.004	0.004	0.000	0.000	0.000	0.000
214	C	214	GLU	-1	-0.899	-0.927	26.086	-0.051	-0.051	0.000	0.000	0.000	0.000
215	C	215	HIS	0	0.047	0.032	25.021	0.004	0.004	0.000	0.000	0.000	0.000
216	C	216	LEU	0	0.014	-0.003	27.641	-0.004	-0.004	0.000	0.000	0.000	0.000
217	C	217	ASP	-1	-0.869	-0.923	27.906	-0.038	-0.038	0.000	0.000	0.000	0.000
218	C	218	VAL	0	-0.025	-0.004	24.655	-0.005	-0.005	0.000	0.000	0.000	0.000
219	C	219	GLY	0	0.025	0.009	27.574	0.004	0.004	0.000	0.000	0.000	0.000
220	C	220	LYS	1	0.825	0.914	27.288	0.132	0.132	0.000	0.000	0.000	0.000
221	C	221	ILE	0	0.045	0.036	23.904	-0.005	-0.005	0.000	0.000	0.000	0.000
222	C	222	ALA	0	-0.035	-0.018	22.988	0.004	0.004	0.000	0.000	0.000	0.000
223	C	223	PHE	0	-0.014	-0.009	22.179	-0.014	-0.014	0.000	0.000	0.000	0.000
224	C	224	THR	0	0.048	0.040	21.207	0.009	0.009	0.000	0.000	0.000	0.000
225	C	225	GLY	0	0.012	-0.011	21.614	-0.015	-0.015	0.000	0.000	0.000	0.000
226	C	226	SER	0	-0.048	-0.008	23.254	0.012	0.012	0.000	0.000	0.000	0.000
227	C	227	THR	0	0.188	0.089	25.491	0.005	0.005	0.000	0.000	0.000	0.000
228	C	228	ALA	0	-0.014	-0.007	28.176	0.005	0.005	0.000	0.000	0.000	0.000
229	C	229	THR	0	-0.052	-0.104	23.818	0.009	0.009	0.000	0.000	0.000	0.000
230	C	230	GLY	0	0.066	0.040	26.927	0.001	0.001	0.000	0.000	0.000	0.000
231	C	231	ARG	1	0.974	0.988	28.478	0.090	0.090	0.000	0.000	0.000	0.000
232	C	232	ARG	1	0.958	1.038	24.942	0.104	0.104	0.000	0.000	0.000	0.000
233	C	233	ILE	0	-0.006	0.018	24.317	0.004	0.004	0.000	0.000	0.000	0.000
234	C	234	VAL	0	-0.009	-0.008	28.339	0.003	0.003	0.000	0.000	0.000	0.000
235	C	235	GLU	-1	-0.962	-0.993	31.854	-0.054	-0.054	0.000	0.000	0.000	0.000
236	C	236	ALA	0	0.007	-0.002	28.848	0.005	0.005	0.000	0.000	0.000	0.000
237	C	237	SER	0	-0.004	0.008	30.852	0.005	0.005	0.000	0.000	0.000	0.000
238	C	238	LYS	1	0.941	0.961	31.783	0.051	0.051	0.000	0.000	0.000	0.000
239	C	239	SER	0	-0.090	-0.026	31.169	0.002	0.002	0.000	0.000	0.000	0.000
240	C	240	ASN	0	0.005	-0.020	31.197	0.002	0.002	0.000	0.000	0.000	0.000
241	C	241	LEU	0	-0.073	-0.018	34.573	0.001	0.001	0.000	0.000	0.000	0.000
242	C	242	LYS	1	0.790	0.918	27.752	0.078	0.078	0.000	0.000	0.000	0.000
243	C	243	ARG	1	0.871	0.892	31.512	0.083	0.083	0.000	0.000	0.000	0.000
244	C	244	ILE	0	0.003	-0.015	29.217	-0.007	-0.007	0.000	0.000	0.000	0.000
245	C	245	GLN	0	-0.012	0.001	26.316	-0.001	-0.001	0.000	0.000	0.000	0.000
246	C	246	LEU	0	-0.031	-0.004	27.043	-0.008	-0.008	0.000	0.000	0.000	0.000
247	C	247	GLU	-1	-0.870	-0.939	24.415	-0.195	-0.195	0.000	0.000	0.000	0.000
248	C	248	LEU	0	-0.059	-0.064	25.695	-0.008	-0.008	0.000	0.000	0.000	0.000
249	C	249	GLY	0	0.088	0.046	26.301	0.007	0.007	0.000	0.000	0.000	0.000
250	C	250	GLY	0	0.004	-0.025	27.240	0.010	0.010	0.000	0.000	0.000	0.000
251	C	251	LYS	1	0.817	0.911	28.915	0.123	0.123	0.000	0.000	0.000	0.000
252	C	252	GLY	0	0.036	0.023	30.285	0.008	0.008	0.000	0.000	0.000	0.000
253	C	253	ALA	0	0.033	0.025	31.829	0.001	0.001	0.000	0.000	0.000	0.000
254	C	254	ASN	0	0.028	0.023	32.565	0.000	0.000	0.000	0.000	0.000	0.000
255	C	255	ILE	0	-0.002	0.000	35.389	0.002	0.002	0.000	0.000	0.000	0.000
256	C	256	VAL	0	-0.010	-0.008	38.234	-0.002	-0.002	0.000	0.000	0.000	0.000
257	C	257	PHE	0	0.007	-0.015	40.713	0.003	0.003	0.000	0.000	0.000	0.000
258	C	258	GLU	-1	-0.839	-0.936	44.413	-0.064	-0.064	0.000	0.000	0.000	0.000
259	C	259	ASP	-1	-0.698	-0.860	46.856	-0.070	-0.070	0.000	0.000	0.000	0.000
260	C	260	ALA	0	-0.041	-0.023	41.478	-0.002	-0.002	0.000	0.000	0.000	0.000
261	C	261	ASN	0	0.025	0.017	41.042	0.001	0.001	0.000	0.000	0.000	0.000
262	C	262	ILE	0	0.052	0.012	40.132	-0.005	-0.005	0.000	0.000	0.000	0.000
263	C	263	GLU	-1	-0.929	-0.964	37.571	-0.104	-0.104	0.000	0.000	0.000	0.000
264	C	264	ALA	0	-0.016	-0.009	36.447	-0.006	-0.006	0.000	0.000	0.000	0.000
265	C	265	ALA	0	0.033	0.006	35.295	-0.007	-0.007	0.000	0.000	0.000	0.000
266	C	266	VAL	0	-0.036	0.001	34.372	-0.006	-0.006	0.000	0.000	0.000	0.000
267	C	267	ASN	0	0.047	0.024	32.060	-0.011	-0.011	0.000	0.000	0.000	0.000
268	C	268	GLY	0	-0.016	-0.008	30.659	-0.011	-0.011	0.000	0.000	0.000	0.000
269	C	269	ALA	0	-0.009	-0.020	30.413	-0.010	-0.010	0.000	0.000	0.000	0.000
270	C	270	ALA	0	0.015	0.019	29.037	-0.006	-0.006	0.000	0.000	0.000	0.000
271	C	271	TRP	0	-0.025	-0.026	23.030	-0.016	-0.016	0.000	0.000	0.000	0.000
272	C	272	ALA	0	-0.046	-0.049	25.808	-0.015	-0.015	0.000	0.000	0.000	0.000
273	C	273	ILE	0	-0.053	-0.007	26.122	-0.005	-0.005	0.000	0.000	0.000	0.000
274	C	274	PHE	0	0.044	0.015	24.292	-0.006	-0.006	0.000	0.000	0.000	0.000
275	C	275	HIS	0	0.078	0.068	19.301	0.006	0.006	0.000	0.000	0.000	0.000
276	C	276	ASN	0	-0.027	-0.021	16.651	-0.013	-0.013	0.000	0.000	0.000	0.000
277	C	277	GLN	0	0.038	0.031	16.320	0.020	0.020	0.000	0.000	0.000	0.000
278	C	278	GLY	0	0.067	0.020	20.308	0.014	0.014	0.000	0.000	0.000	0.000
279	C	279	GLN	0	-0.102	-0.030	16.220	0.017	0.017	0.000	0.000	0.000	0.000
280	C	280	ALA	0	0.002	-0.033	19.602	-0.030	-0.030	0.000	0.000	0.000	0.000
281	C	281	CYS	0	0.002	0.033	22.264	0.010	0.010	0.000	0.000	0.000	0.000
282	C	282	ILE	0	-0.056	-0.012	25.071	0.014	0.014	0.000	0.000	0.000	0.000
283	C	283	ALA	0	-0.009	-0.013	24.899	0.006	0.006	0.000	0.000	0.000	0.000
284	C	284	GLY	0	-0.016	-0.013	26.828	0.010	0.010	0.000	0.000	0.000	0.000
285	C	285	SER	0	-0.007	-0.008	28.419	0.005	0.005	0.000	0.000	0.000	0.000
286	C	286	ARG	1	0.820	0.891	30.268	0.109	0.109	0.000	0.000	0.000	0.000
287	C	287	LEU	0	-0.009	0.012	33.737	0.002	0.002	0.000	0.000	0.000	0.000
288	C	288	ILE	0	-0.003	-0.001	35.840	0.005	0.005	0.000	0.000	0.000	0.000
289	C	289	LEU	0	0.013	-0.004	37.982	0.000	0.000	0.000	0.000	0.000	0.000
290	C	290	HIS	0	0.046	0.050	41.647	0.001	0.001	0.000	0.000	0.000	0.000
291	C	291	LYS	1	0.914	0.929	45.264	0.056	0.056	0.000	0.000	0.000	0.000
292	C	292	ASP	-1	-0.874	-0.937	47.285	-0.058	-0.058	0.000	0.000	0.000	0.000
293	C	293	ILE	0	-0.048	-0.021	42.628	0.000	0.000	0.000	0.000	0.000	0.000
294	C	294	ALA	0	-0.035	-0.006	42.582	-0.003	-0.003	0.000	0.000	0.000	0.000
295	C	295	ASP	-1	-0.829	-0.921	42.133	-0.072	-0.072	0.000	0.000	0.000	0.000
296	C	296	GLN	0	0.031	0.016	42.971	-0.001	-0.001	0.000	0.000	0.000	0.000
297	C	297	PHE	0	-0.022	-0.033	35.605	-0.004	-0.004	0.000	0.000	0.000	0.000
298	C	298	LEU	0	-0.026	-0.042	37.471	-0.006	-0.006	0.000	0.000	0.000	0.000
299	C	299	GLU	-1	-0.950	-0.954	38.538	-0.080	-0.080	0.000	0.000	0.000	0.000
300	C	300	ARG	1	0.930	0.960	37.814	0.090	0.090	0.000	0.000	0.000	0.000
301	C	301	PHE	0	0.006	0.007	31.047	-0.006	-0.006	0.000	0.000	0.000	0.000
302	C	302	ILE	0	0.032	0.016	33.444	-0.007	-0.007	0.000	0.000	0.000	0.000
303	C	303	ALA	0	-0.021	-0.004	33.640	-0.004	-0.004	0.000	0.000	0.000	0.000
304	C	304	LEU	0	0.008	-0.009	30.501	-0.004	-0.004	0.000	0.000	0.000	0.000
305	C	305	ALA	0	0.000	0.001	29.394	-0.008	-0.008	0.000	0.000	0.000	0.000
306	C	306	LYS	1	0.895	0.948	28.756	0.095	0.095	0.000	0.000	0.000	0.000
307	C	307	SER	0	-0.076	-0.027	30.099	0.001	0.001	0.000	0.000	0.000	0.000
308	C	308	ILE	0	-0.016	0.002	24.042	-0.006	-0.006	0.000	0.000	0.000	0.000
309	C	309	ARG	1	0.919	0.968	23.162	0.197	0.197	0.000	0.000	0.000	0.000
310	C	310	LEU	0	-0.012	-0.007	20.604	-0.023	-0.023	0.000	0.000	0.000	0.000
311	C	311	GLY	0	0.037	0.011	18.970	0.019	0.019	0.000	0.000	0.000	0.000
312	C	312	ASP	-1	-0.766	-0.901	13.349	-0.540	-0.540	0.000	0.000	0.000	0.000
313	C	313	PRO	0	-0.021	0.035	11.680	0.011	0.011	0.000	0.000	0.000	0.000
314	C	314	MET	0	-0.048	-0.017	9.239	-0.105	-0.105	0.000	0.000	0.000	0.000
315	C	315	ASP	-1	-0.798	-0.896	13.071	-0.263	-0.263	0.000	0.000	0.000	0.000
316	C	316	PRO	0	-0.149	-0.066	16.811	-0.011	-0.011	0.000	0.000	0.000	0.000
317	C	317	GLU	-1	-0.954	-0.992	18.507	-0.174	-0.174	0.000	0.000	0.000	0.000
318	C	318	THR	0	-0.096	-0.068	17.157	0.035	0.035	0.000	0.000	0.000	0.000
319	C	319	GLU	-1	-1.000	-1.007	19.643	-0.213	-0.213	0.000	0.000	0.000	0.000
320	C	320	MET	0	-0.071	-0.016	19.819	0.003	0.003	0.000	0.000	0.000	0.000
321	C	321	GLY	0	0.067	0.020	16.253	-0.011	-0.011	0.000	0.000	0.000	0.000
322	C	322	PRO	0	-0.051	-0.004	13.637	0.037	0.037	0.000	0.000	0.000	0.000
323	C	323	LEU	0	-0.039	-0.039	15.807	-0.020	-0.020	0.000	0.000	0.000	0.000
324	C	324	THR	0	0.033	-0.014	11.619	-0.001	-0.001	0.000	0.000	0.000	0.000
325	C	325	SER	0	-0.011	-0.008	12.856	0.000	0.000	0.000	0.000	0.000	0.000
326	C	326	ALA	0	0.065	0.024	15.203	0.007	0.007	0.000	0.000	0.000	0.000
327	C	327	LEU	0	0.025	0.007	17.628	0.012	0.012	0.000	0.000	0.000	0.000
328	C	328	ARG	1	0.873	0.956	18.520	0.218	0.218	0.000	0.000	0.000	0.000
329	C	329	ARG	1	0.962	0.962	19.538	0.165	0.165	0.000	0.000	0.000	0.000
330	C	330	ASP	-1	-0.748	-0.842	21.182	-0.119	-0.119	0.000	0.000	0.000	0.000
331	C	331	ARG	1	0.914	0.959	22.693	0.132	0.132	0.000	0.000	0.000	0.000
332	C	332	VAL	0	-0.034	-0.025	22.382	0.006	0.006	0.000	0.000	0.000	0.000
333	C	333	LEU	0	-0.047	-0.016	24.715	0.005	0.005	0.000	0.000	0.000	0.000
334	C	334	SER	0	0.014	0.004	27.152	0.010	0.010	0.000	0.000	0.000	0.000
335	C	335	TYR	0	-0.053	-0.040	27.098	0.008	0.008	0.000	0.000	0.000	0.000
336	C	336	ILE	0	-0.005	0.001	27.507	0.005	0.005	0.000	0.000	0.000	0.000
337	C	337	ASP	-1	-0.869	-0.936	31.012	-0.088	-0.088	0.000	0.000	0.000	0.000
338	C	338	ILE	0	-0.037	-0.027	32.399	0.005	0.005	0.000	0.000	0.000	0.000
339	C	339	ALA	0	-0.065	-0.047	33.663	0.004	0.004	0.000	0.000	0.000	0.000
340	C	340	ILE	0	-0.001	0.021	34.518	0.003	0.003	0.000	0.000	0.000	0.000
341	C	341	GLU	-1	-0.952	-0.971	36.675	-0.066	-0.066	0.000	0.000	0.000	0.000
342	C	342	GLN	0	-0.089	-0.022	37.756	0.000	0.000	0.000	0.000	0.000	0.000
343	C	343	GLY	0	-0.014	-0.001	40.252	0.001	0.001	0.000	0.000	0.000	0.000
344	C	344	GLY	0	0.017	0.006	37.971	0.000	0.000	0.000	0.000	0.000	0.000
345	C	345	LYS	1	0.890	0.934	38.894	0.072	0.072	0.000	0.000	0.000	0.000
346	C	346	VAL	0	-0.023	-0.023	33.436	-0.001	-0.001	0.000	0.000	0.000	0.000
347	C	347	LEU	0	-0.037	-0.010	35.531	0.004	0.004	0.000	0.000	0.000	0.000
348	C	348	ALA	0	-0.006	-0.019	31.698	0.001	0.001	0.000	0.000	0.000	0.000
349	C	349	GLY	0	0.042	0.031	29.390	0.001	0.001	0.000	0.000	0.000	0.000
350	C	350	GLY	0	0.011	-0.011	29.344	0.008	0.008	0.000	0.000	0.000	0.000
351	C	351	LYS	1	0.874	0.924	27.648	0.110	0.110	0.000	0.000	0.000	0.000
352	C	352	ALA	0	0.008	0.007	23.714	-0.007	-0.007	0.000	0.000	0.000	0.000
353	C	353	PRO	0	0.006	0.010	22.122	0.006	0.006	0.000	0.000	0.000	0.000
354	C	354	ASP	-1	-0.938	-0.967	25.366	-0.108	-0.108	0.000	0.000	0.000	0.000
355	C	355	ASP	-1	-0.849	-0.914	22.953	-0.162	-0.162	0.000	0.000	0.000	0.000
356	C	356	LYS	1	0.945	0.956	22.485	0.105	0.105	0.000	0.000	0.000	0.000
357	C	357	ALA	0	-0.081	-0.038	19.273	0.000	0.000	0.000	0.000	0.000	0.000
358	C	358	LEU	0	0.046	-0.006	18.231	-0.026	-0.026	0.000	0.000	0.000	0.000
359	C	359	ALA	0	-0.044	-0.007	19.553	-0.004	-0.004	0.000	0.000	0.000	0.000
360	C	360	ASN	0	-0.054	-0.008	16.289	0.027	0.027	0.000	0.000	0.000	0.000
361	C	361	GLY	0	0.164	-0.026	15.324	-0.008	-0.008	0.000	0.000	0.000	0.000
362	C	362	PHE	0	-0.213	-0.074	12.649	0.042	0.042	0.000	0.000	0.000	0.000
363	C	363	TYR	0	-0.050	-0.092	15.392	-0.017	-0.017	0.000	0.000	0.000	0.000
364	C	364	VAL	0	-0.024	-0.034	19.596	0.023	0.023	0.000	0.000	0.000	0.000
365	C	365	GLU	-1	-0.886	-0.929	22.875	-0.154	-0.154	0.000	0.000	0.000	0.000
366	C	366	PRO	0	0.031	0.011	24.572	0.005	0.005	0.000	0.000	0.000	0.000
367	C	367	THR	0	-0.057	-0.020	26.672	0.013	0.013	0.000	0.000	0.000	0.000
368	C	368	VAL	0	0.013	-0.003	29.439	-0.004	-0.004	0.000	0.000	0.000	0.000
369	C	369	VAL	0	-0.012	0.014	32.592	0.006	0.006	0.000	0.000	0.000	0.000
370	C	370	GLU	-1	-0.845	-0.880	35.146	-0.081	-0.081	0.000	0.000	0.000	0.000
371	C	371	ALA	0	0.040	0.003	38.074	0.001	0.001	0.000	0.000	0.000	0.000
372	C	372	LYS	1	0.908	0.953	39.914	0.070	0.070	0.000	0.000	0.000	0.000
373	C	373	PRO	0	0.003	0.018	39.970	-0.002	-0.002	0.000	0.000	0.000	0.000
374	C	374	GLN	0	0.023	-0.007	40.101	-0.002	-0.002	0.000	0.000	0.000	0.000
375	C	375	ASP	-1	-0.828	-0.924	38.016	-0.077	-0.077	0.000	0.000	0.000	0.000
376	C	376	ARG	1	1.028	1.011	32.875	0.082	0.082	0.000	0.000	0.000	0.000
377	C	377	VAL	0	0.037	0.026	31.656	-0.004	-0.004	0.000	0.000	0.000	0.000
378	C	378	CYS	0	-0.060	-0.029	33.006	-0.008	-0.008	0.000	0.000	0.000	0.000
379	C	379	GLN	0	-0.105	-0.051	34.746	-0.002	-0.002	0.000	0.000	0.000	0.000
380	C	380	GLU	-1	-0.893	-0.939	29.642	-0.117	-0.117	0.000	0.000	0.000	0.000
381	C	381	GLU	-1	-0.832	-0.903	25.843	-0.177	-0.177	0.000	0.000	0.000	0.000
382	C	382	VAL	0	-0.018	0.015	26.127	-0.001	-0.001	0.000	0.000	0.000	0.000
383	C	383	PHE	0	-0.050	-0.052	19.193	-0.009	-0.009	0.000	0.000	0.000	0.000
384	C	384	GLY	0	0.048	-0.001	21.716	-0.018	-0.018	0.000	0.000	0.000	0.000
385	C	385	PRO	0	-0.024	0.044	22.080	0.008	0.008	0.000	0.000	0.000	0.000
386	C	386	PHE	0	0.000	-0.033	24.643	0.011	0.011	0.000	0.000	0.000	0.000
387	C	387	VAL	0	0.016	0.017	27.985	0.001	0.001	0.000	0.000	0.000	0.000
388	C	388	THR	0	-0.038	-0.029	31.041	0.006	0.006	0.000	0.000	0.000	0.000
389	C	389	VAL	0	-0.003	-0.003	34.493	-0.001	-0.001	0.000	0.000	0.000	0.000
390	C	390	VAL	0	0.009	0.008	37.608	0.004	0.004	0.000	0.000	0.000	0.000
391	C	391	ARG	1	0.821	0.876	40.743	0.073	0.073	0.000	0.000	0.000	0.000
392	C	392	PHE	0	-0.007	0.001	42.763	0.002	0.002	0.000	0.000	0.000	0.000
393	C	393	SER	0	0.019	0.001	46.331	0.000	0.000	0.000	0.000	0.000	0.000
394	C	394	SER	0	0.007	0.013	49.080	0.001	0.001	0.000	0.000	0.000	0.000
395	C	395	ASP	-1	-0.808	-0.895	47.355	-0.067	-0.067	0.000	0.000	0.000	0.000
396	C	396	GLU	-1	-0.912	-0.975	46.907	-0.059	-0.059	0.000	0.000	0.000	0.000
397	C	397	GLU	-1	-0.895	-0.943	46.507	-0.063	-0.063	0.000	0.000	0.000	0.000
398	C	398	ALA	0	0.021	-0.003	43.233	-0.002	-0.002	0.000	0.000	0.000	0.000
399	C	399	LEU	0	-0.009	-0.018	42.729	-0.004	-0.004	0.000	0.000	0.000	0.000
400	C	400	ALA	0	-0.006	0.000	43.113	-0.002	-0.002	0.000	0.000	0.000	0.000
401	C	401	ILE	0	-0.012	-0.005	40.516	-0.002	-0.002	0.000	0.000	0.000	0.000
402	C	402	ALA	0	-0.035	-0.018	38.820	-0.004	-0.004	0.000	0.000	0.000	0.000
403	C	403	ASN	0	0.045	0.017	38.494	-0.008	-0.008	0.000	0.000	0.000	0.000
404	C	404	ASN	0	-0.095	-0.018	40.279	0.002	0.002	0.000	0.000	0.000	0.000
405	C	405	THR	0	0.005	0.009	35.594	-0.005	-0.005	0.000	0.000	0.000	0.000
406	C	406	GLU	-1	-0.893	-0.946	35.617	-0.078	-0.078	0.000	0.000	0.000	0.000
407	C	407	TYR	0	-0.098	-0.047	29.588	-0.001	-0.001	0.000	0.000	0.000	0.000
408	C	408	GLY	0	0.042	0.007	33.109	0.005	0.005	0.000	0.000	0.000	0.000
409	C	409	LEU	0	-0.116	0.055	26.834	0.001	0.001	0.000	0.000	0.000	0.000
410	C	410	GLY	0	0.037	0.008	30.843	-0.002	-0.002	0.000	0.000	0.000	0.000
411	C	411	SER	0	-0.007	-0.017	31.774	0.006	0.006	0.000	0.000	0.000	0.000
412	C	412	GLY	0	0.027	-0.011	34.019	-0.006	-0.006	0.000	0.000	0.000	0.000
413	C	413	LEU	0	-0.036	0.011	35.708	0.003	0.003	0.000	0.000	0.000	0.000
414	C	414	TRP	0	-0.005	0.006	33.854	-0.002	-0.002	0.000	0.000	0.000	0.000
415	C	415	THR	0	-0.033	-0.007	40.293	0.003	0.003	0.000	0.000	0.000	0.000
416	C	416	GLN	0	-0.005	0.009	43.483	-0.003	-0.003	0.000	0.000	0.000	0.000
417	C	417	ASN	0	-0.021	0.007	46.173	0.002	0.002	0.000	0.000	0.000	0.000
418	C	418	LEU	0	0.028	0.011	47.138	-0.002	-0.002	0.000	0.000	0.000	0.000
419	C	419	ALA	0	-0.002	-0.015	47.580	-0.002	-0.002	0.000	0.000	0.000	0.000
420	C	420	ARG	1	0.811	0.906	45.821	0.065	0.065	0.000	0.000	0.000	0.000
421	C	421	ALA	0	0.016	0.012	43.342	-0.002	-0.002	0.000	0.000	0.000	0.000
422	C	422	HIS	0	0.042	0.012	43.476	-0.004	-0.004	0.000	0.000	0.000	0.000
423	C	423	LYS	1	0.922	0.951	45.158	0.059	0.059	0.000	0.000	0.000	0.000
424	C	424	MET	0	-0.022	0.002	42.992	0.002	0.002	0.000	0.000	0.000	0.000
425	C	425	ALA	0	0.043	0.004	40.689	-0.001	-0.001	0.000	0.000	0.000	0.000
426	C	426	ASN	0	-0.080	-0.032	41.263	-0.002	-0.002	0.000	0.000	0.000	0.000
427	C	427	ALA	0	-0.023	-0.003	43.955	0.001	0.001	0.000	0.000	0.000	0.000
428	C	428	ILE	0	-0.016	-0.010	38.052	0.001	0.001	0.000	0.000	0.000	0.000
429	C	429	HIS	0	-0.003	0.003	39.507	-0.002	-0.002	0.000	0.000	0.000	0.000
430	C	430	ALA	0	0.025	-0.072	34.483	-0.004	-0.004	0.000	0.000	0.000	0.000
431	C	431	GLY	0	-0.067	-0.022	33.827	0.005	0.005	0.000	0.000	0.000	0.000
432	C	432	MET	0	-0.027	-0.005	28.565	-0.001	-0.001	0.000	0.000	0.000	0.000
433	C	433	CYS	0	0.024	0.028	34.083	0.002	0.002	0.000	0.000	0.000	0.000
434	C	434	TRP	0	-0.074	-0.039	29.411	0.000	0.000	0.000	0.000	0.000	0.000
435	C	435	ILE	0	0.062	0.014	35.158	0.002	0.002	0.000	0.000	0.000	0.000
436	C	436	ASN	0	-0.028	-0.022	37.690	-0.001	-0.001	0.000	0.000	0.000	0.000
437	C	437	CYS	0	-0.077	-0.032	32.970	-0.005	-0.005	0.000	0.000	0.000	0.000
438	C	438	TYR	0	0.033	-0.011	29.465	0.000	0.000	0.000	0.000	0.000	0.000
439	C	439	LYS	1	0.800	0.948	22.914	0.231	0.231	0.000	0.000	0.000	0.000
440	C	440	ARG	1	0.914	0.983	26.906	0.153	0.153	0.000	0.000	0.000	0.000
441	C	441	VAL	0	0.040	0.014	25.121	0.006	0.006	0.000	0.000	0.000	0.000
442	C	442	SER	0	-0.007	-0.009	27.013	-0.007	-0.007	0.000	0.000	0.000	0.000
443	C	443	PRO	0	0.082	0.025	24.897	0.002	0.002	0.000	0.000	0.000	0.000
444	C	444	GLY	0	0.038	0.031	26.835	0.005	0.005	0.000	0.000	0.000	0.000
445	C	445	SER	0	-0.043	-0.042	29.875	0.012	0.012	0.000	0.000	0.000	0.000
446	C	446	PRO	0	-0.027	0.006	29.922	-0.010	-0.010	0.000	0.000	0.000	0.000
447	C	447	PHE	0	0.036	0.004	25.397	0.004	0.004	0.000	0.000	0.000	0.000
448	C	448	GLY	0	0.020	-0.013	28.679	-0.004	-0.004	0.000	0.000	0.000	0.000
449	C	449	GLY	0	0.045	0.021	30.074	0.003	0.003	0.000	0.000	0.000	0.000
450	C	450	VAL	0	0.033	0.023	32.004	0.004	0.004	0.000	0.000	0.000	0.000
451	C	451	GLY	0	0.024	0.006	34.851	-0.003	-0.003	0.000	0.000	0.000	0.000
452	C	452	GLN	0	0.010	0.002	34.176	-0.003	-0.003	0.000	0.000	0.000	0.000
453	C	453	SER	0	0.025	0.030	30.691	-0.001	-0.001	0.000	0.000	0.000	0.000
454	C	454	GLY	0	-0.042	-0.007	30.010	-0.011	-0.011	0.000	0.000	0.000	0.000
455	C	455	TYR	0	-0.027	-0.004	31.470	0.006	0.006	0.000	0.000	0.000	0.000
456	C	456	GLY	0	0.059	0.028	30.723	-0.006	-0.006	0.000	0.000	0.000	0.000
457	C	457	ARG	1	0.827	0.922	29.926	0.115	0.115	0.000	0.000	0.000	0.000
458	C	458	GLU	-1	-0.837	-0.938	23.960	-0.216	-0.216	0.000	0.000	0.000	0.000
459	C	459	MET	0	-0.046	-0.016	23.578	0.004	0.004	0.000	0.000	0.000	0.000
460	C	460	GLY	0	0.041	0.008	27.827	0.010	0.010	0.000	0.000	0.000	0.000
461	C	461	PHE	0	0.017	-0.008	30.612	-0.004	-0.004	0.000	0.000	0.000	0.000
462	C	462	GLU	-1	-0.915	-0.949	32.451	-0.096	-0.096	0.000	0.000	0.000	0.000
463	C	463	ALA	0	0.036	0.035	27.491	0.001	0.001	0.000	0.000	0.000	0.000
464	C	464	ILE	0	-0.033	-0.026	28.521	0.000	0.000	0.000	0.000	0.000	0.000
465	C	465	HIS	0	-0.033	0.002	30.705	0.012	0.012	0.000	0.000	0.000	0.000
466	C	466	ASP	-1	-0.909	-0.976	29.732	-0.110	-0.110	0.000	0.000	0.000	0.000
467	C	467	TYR	0	-0.049	-0.022	24.673	-0.002	-0.002	0.000	0.000	0.000	0.000
468	C	468	THR	0	0.047	0.002	29.754	0.005	0.005	0.000	0.000	0.000	0.000
469	C	469	GLU	-1	-0.884	-0.938	32.850	-0.061	-0.061	0.000	0.000	0.000	0.000
470	C	470	ALA	0	-0.030	-0.003	36.065	0.001	0.001	0.000	0.000	0.000	0.000
471	C	471	ARG	1	0.896	0.934	36.590	0.048	0.048	0.000	0.000	0.000	0.000
472	C	472	SER	0	0.033	0.016	41.219	0.001	0.001	0.000	0.000	0.000	0.000
473	C	473	VAL	0	-0.025	-0.014	44.460	0.002	0.002	0.000	0.000	0.000	0.000
474	C	474	TRP	0	0.021	0.005	46.973	0.000	0.000	0.000	0.000	0.000	0.000
475	C	475	VAL	0	-0.019	-0.014	50.645	0.001	0.001	0.000	0.000	0.000	0.000
476	C	476	ASN	0	-0.014	-0.017	53.003	-0.001	-0.001	0.000	0.000	0.000	0.000
477	C	477	VAL	0	-0.018	-0.019	55.718	0.001	0.001	0.000	0.000	0.000	0.000
478	C	478	ASP	-1	-0.908	-0.940	58.199	-0.014	-0.014	0.000	0.000	0.000	0.000
479	C	479	ALA	0	0.001	0.017	59.934	0.000	0.000	0.000	0.000	0.000	0.000
480	C	480	LYS	1	0.938	0.979	62.050	0.018	0.018	0.000	0.000	0.000	0.000
481	C	481	ILE	0	-0.004	-0.017	60.382	-0.001	-0.001	0.000	0.000	0.000	0.000
482	C	482	ALA	0	-0.055	-0.022	64.612	0.001	0.001	0.000	0.000	0.000	0.000
483	C	483	PRO	0	0.002	-0.016	65.761	0.000	0.000	0.000	0.000	0.000	0.000
484	C	484	HIS	0	0.001	0.021	64.040	0.000	0.000	0.000	0.000	0.000	0.000
485	C	485	PHE	0	0.021	0.012	64.142	0.000	0.000	0.000	0.000	0.000	0.000
486	C	486	LYS	1	0.984	0.987	68.798	0.014	0.014	0.000	0.000	0.000	0.000
487	C	487	ARG	1	1.001	1.009	71.450	0.010	0.010	0.000	0.000	0.000	0.000

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