FMO DATABASE

FMODB ID: 7296K

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	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	487
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9034229.290354
FMO2-HF: Nuclear repulsion	8850588.52242
FMO2-HF: Total energy	-183640.767933
FMO2-MP2: Total energy	-184177.438341

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.
-11.58	-5.542	9.404	-4.5	-10.94	-0.015

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 : 0.005 / q_NPA : 0.012

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	-0.013	-0.030	3.147	-3.402	-0.293	0.087	-1.588	-1.607	-0.002
4	C	4	GLN	0	-0.034	-0.020	5.160	0.349	0.498	-0.001	-0.008	-0.140	0.000
5	C	5	LEU	0	-0.003	0.003	8.548	-0.085	-0.085	0.000	0.000	0.000	0.000
6	C	6	TYR	0	-0.011	-0.022	10.821	-0.039	-0.039	0.000	0.000	0.000	0.000
7	C	7	ILE	0	0.029	0.006	12.547	0.069	0.069	0.000	0.000	0.000	0.000
8	C	8	ASP	-1	-0.774	-0.882	16.349	-0.163	-0.163	0.000	0.000	0.000	0.000
9	C	9	GLY	0	0.001	0.013	16.119	0.026	0.026	0.000	0.000	0.000	0.000
10	C	10	ARG	1	0.861	0.930	13.743	0.258	0.258	0.000	0.000	0.000	0.000
11	C	11	PHE	0	0.054	0.034	7.867	-0.035	-0.035	0.000	0.000	0.000	0.000
12	C	12	VAL	0	-0.022	-0.011	11.486	0.075	0.075	0.000	0.000	0.000	0.000
13	C	13	ASP	-1	-0.829	-0.911	11.749	-0.380	-0.380	0.000	0.000	0.000	0.000
14	C	14	ALA	0	-0.004	-0.002	13.764	0.010	0.010	0.000	0.000	0.000	0.000
15	C	15	VAL	0	-0.035	-0.029	15.984	0.016	0.016	0.000	0.000	0.000	0.000
16	C	16	ALA	0	-0.025	-0.008	19.476	0.009	0.009	0.000	0.000	0.000	0.000
17	C	17	GLY	0	-0.006	-0.001	16.716	0.013	0.013	0.000	0.000	0.000	0.000
18	C	18	GLY	0	0.021	0.018	16.245	0.019	0.019	0.000	0.000	0.000	0.000
19	C	19	THR	0	-0.028	-0.028	11.251	-0.018	-0.018	0.000	0.000	0.000	0.000
20	C	20	ILE	0	-0.060	-0.027	11.357	-0.031	-0.031	0.000	0.000	0.000	0.000
21	C	21	ASP	-1	-0.832	-0.893	9.778	0.327	0.327	0.000	0.000	0.000	0.000
22	C	22	VAL	0	-0.030	-0.009	6.187	-0.096	-0.096	0.000	0.000	0.000	0.000
23	C	23	VAL	0	-0.021	-0.016	7.312	0.081	0.081	0.000	0.000	0.000	0.000
24	C	24	SER	0	0.014	-0.005	8.094	-0.029	-0.029	0.000	0.000	0.000	0.000
25	C	25	PRO	0	-0.021	-0.032	9.429	-0.003	-0.003	0.000	0.000	0.000	0.000
26	C	26	HIS	0	0.006	0.017	12.028	0.001	0.001	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.768	-0.854	11.555	-0.040	-0.040	0.000	0.000	0.000	0.000
28	C	28	GLY	0	0.013	0.010	13.221	0.005	0.005	0.000	0.000	0.000	0.000
29	C	29	SER	0	-0.060	-0.044	9.555	0.010	0.010	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.042	-0.020	6.279	0.033	0.033	0.000	0.000	0.000	0.000
31	C	31	ILE	0	0.000	0.008	2.686	-0.901	-0.544	1.308	-0.262	-1.402	-0.001
32	C	32	THR	0	0.002	-0.021	2.842	-4.718	-3.666	4.154	-1.717	-3.488	-0.009
33	C	33	ARG	1	0.864	0.920	4.760	-0.745	-0.594	0.000	-0.064	-0.088	0.000
34	C	34	ILE	0	-0.016	0.014	6.134	-0.043	-0.043	0.000	0.000	0.000	0.000
35	C	35	ALA	0	0.044	0.027	8.335	-0.002	-0.002	0.000	0.000	0.000	0.000
36	C	36	ALA	0	-0.089	-0.046	11.262	-0.006	-0.006	0.000	0.000	0.000	0.000
37	C	37	ALA	0	-0.006	-0.008	13.938	0.001	0.001	0.000	0.000	0.000	0.000
38	C	38	GLU	-1	-0.922	-0.981	16.137	-0.035	-0.035	0.000	0.000	0.000	0.000
39	C	39	ALA	0	0.029	0.005	19.880	-0.013	-0.013	0.000	0.000	0.000	0.000
40	C	40	ALA	0	0.046	0.021	22.324	-0.005	-0.005	0.000	0.000	0.000	0.000
41	C	41	ASP	-1	-0.741	-0.860	17.314	-0.163	-0.163	0.000	0.000	0.000	0.000
42	C	42	VAL	0	-0.007	-0.010	19.169	-0.017	-0.017	0.000	0.000	0.000	0.000
43	C	43	ASP	-1	-0.843	-0.899	20.564	-0.092	-0.092	0.000	0.000	0.000	0.000
44	C	44	LEU	0	-0.030	-0.009	20.445	0.000	0.000	0.000	0.000	0.000	0.000
45	C	45	ALA	0	-0.010	-0.004	18.265	-0.005	-0.005	0.000	0.000	0.000	0.000
46	C	46	VAL	0	0.018	0.007	20.143	0.000	0.000	0.000	0.000	0.000	0.000
47	C	47	ALA	0	-0.001	0.000	23.476	0.007	0.007	0.000	0.000	0.000	0.000
48	C	48	ALA	0	-0.054	-0.027	20.861	0.007	0.007	0.000	0.000	0.000	0.000
49	C	49	ALA	0	0.038	0.020	21.975	0.005	0.005	0.000	0.000	0.000	0.000
50	C	50	LYS	1	0.820	0.894	23.419	0.085	0.085	0.000	0.000	0.000	0.000
51	C	51	ARG	1	0.821	0.901	22.992	0.141	0.141	0.000	0.000	0.000	0.000
52	C	52	ALA	0	0.013	0.013	23.806	0.007	0.007	0.000	0.000	0.000	0.000
53	C	53	PHE	0	-0.002	0.010	25.876	0.007	0.007	0.000	0.000	0.000	0.000
54	C	54	PRO	0	-0.013	0.004	28.001	0.005	0.005	0.000	0.000	0.000	0.000
55	C	55	ALA	0	0.012	0.003	28.212	0.004	0.004	0.000	0.000	0.000	0.000
56	C	56	TRP	0	0.027	0.014	23.283	0.002	0.002	0.000	0.000	0.000	0.000
57	C	57	SER	0	-0.034	-0.030	27.738	0.006	0.006	0.000	0.000	0.000	0.000
58	C	58	ALA	0	-0.034	-0.023	30.524	0.005	0.005	0.000	0.000	0.000	0.000
59	C	59	LEU	0	-0.027	0.003	26.415	0.003	0.003	0.000	0.000	0.000	0.000
60	C	60	GLY	0	0.039	0.029	30.595	0.003	0.003	0.000	0.000	0.000	0.000
61	C	61	ALA	0	-0.014	-0.016	30.399	-0.004	-0.004	0.000	0.000	0.000	0.000
62	C	62	ALA	0	0.056	0.022	29.527	-0.004	-0.004	0.000	0.000	0.000	0.000
63	C	63	GLU	-1	-0.785	-0.845	27.792	-0.061	-0.061	0.000	0.000	0.000	0.000
64	C	64	ARG	1	0.799	0.914	25.281	0.076	0.076	0.000	0.000	0.000	0.000
65	C	65	GLY	0	0.043	0.025	24.711	-0.008	-0.008	0.000	0.000	0.000	0.000
66	C	66	ARG	1	0.796	0.850	25.232	0.051	0.051	0.000	0.000	0.000	0.000
67	C	67	LEU	0	-0.027	-0.011	21.117	0.000	0.000	0.000	0.000	0.000	0.000
68	C	68	LEU	0	0.015	0.010	20.541	-0.012	-0.012	0.000	0.000	0.000	0.000
69	C	69	LEU	0	-0.035	-0.013	21.103	-0.004	-0.004	0.000	0.000	0.000	0.000
70	C	70	LYS	1	0.944	0.973	19.950	0.078	0.078	0.000	0.000	0.000	0.000
71	C	71	LEU	0	-0.034	-0.003	14.642	-0.001	-0.001	0.000	0.000	0.000	0.000
72	C	72	ALA	0	-0.024	-0.003	16.668	-0.011	-0.011	0.000	0.000	0.000	0.000
73	C	73	ASP	-1	-0.802	-0.885	18.157	-0.056	-0.056	0.000	0.000	0.000	0.000
74	C	74	ARG	1	0.811	0.881	12.381	0.032	0.032	0.000	0.000	0.000	0.000
75	C	75	ILE	0	-0.008	-0.009	12.941	0.000	0.000	0.000	0.000	0.000	0.000
76	C	76	GLU	-1	-0.850	-0.926	14.206	-0.057	-0.057	0.000	0.000	0.000	0.000
77	C	77	GLU	-1	-0.919	-0.946	15.598	0.000	0.000	0.000	0.000	0.000	0.000
78	C	78	CYS	0	-0.056	-0.021	10.246	0.037	0.037	0.000	0.000	0.000	0.000
79	C	79	SER	0	-0.002	0.006	11.002	-0.024	-0.024	0.000	0.000	0.000	0.000
80	C	80	GLU	-1	-0.725	-0.821	12.309	0.003	0.003	0.000	0.000	0.000	0.000
81	C	81	GLU	-1	-0.854	-0.891	5.892	-0.011	-0.011	0.000	0.000	0.000	0.000
82	C	82	LEU	0	0.006	-0.008	7.545	-0.137	-0.137	0.000	0.000	0.000	0.000
83	C	83	ALA	0	0.001	-0.002	8.945	-0.076	-0.076	0.000	0.000	0.000	0.000
84	C	84	GLN	0	-0.039	-0.045	7.614	-0.021	-0.021	0.000	0.000	0.000	0.000
85	C	85	LEU	0	-0.004	0.007	2.240	-0.816	-0.539	1.422	-0.314	-1.386	-0.002
86	C	86	GLU	-1	-0.695	-0.864	5.852	-0.251	-0.251	0.000	0.000	0.000	0.000
87	C	87	SER	0	-0.009	0.026	8.770	0.063	0.063	0.000	0.000	0.000	0.000
88	C	88	LEU	0	0.007	0.008	3.751	-0.157	0.021	0.002	-0.028	-0.151	0.000
89	C	89	ASN	0	-0.035	-0.035	5.813	0.112	0.112	0.000	0.000	0.000	0.000
90	C	90	THR	0	-0.033	-0.048	7.671	0.086	0.086	0.000	0.000	0.000	0.000
91	C	91	GLY	0	0.049	0.040	11.150	0.026	0.026	0.000	0.000	0.000	0.000
92	C	92	HIS	1	0.803	0.886	12.916	0.142	0.142	0.000	0.000	0.000	0.000
93	C	93	PRO	0	0.081	0.062	13.859	-0.014	-0.014	0.000	0.000	0.000	0.000
94	C	94	ILE	0	0.005	0.024	11.592	-0.006	-0.006	0.000	0.000	0.000	0.000
95	C	95	ARG	1	0.867	0.924	14.947	0.035	0.035	0.000	0.000	0.000	0.000
96	C	96	ASP	-1	-0.835	-0.911	17.462	-0.051	-0.051	0.000	0.000	0.000	0.000
97	C	97	SER	0	-0.031	-0.032	12.598	-0.003	-0.003	0.000	0.000	0.000	0.000
98	C	98	ARG	1	0.844	0.874	14.430	-0.007	-0.007	0.000	0.000	0.000	0.000
99	C	99	GLY	0	0.002	0.013	16.319	0.004	0.004	0.000	0.000	0.000	0.000
100	C	100	LEU	0	-0.053	-0.036	18.467	0.005	0.005	0.000	0.000	0.000	0.000
101	C	101	ASP	-1	-0.815	-0.892	14.754	-0.125	-0.125	0.000	0.000	0.000	0.000
102	C	102	VAL	0	0.048	0.052	12.966	-0.011	-0.011	0.000	0.000	0.000	0.000
103	C	103	PRO	0	0.007	0.007	15.739	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	104	ARG	1	0.829	0.901	18.726	0.094	0.094	0.000	0.000	0.000	0.000
105	C	105	THR	0	-0.033	-0.035	14.435	-0.006	-0.006	0.000	0.000	0.000	0.000
106	C	106	ALA	0	0.031	0.027	17.604	-0.003	-0.003	0.000	0.000	0.000	0.000
107	C	107	ALA	0	0.013	0.003	18.794	0.005	0.005	0.000	0.000	0.000	0.000
108	C	108	CYS	0	-0.063	-0.016	20.887	0.007	0.007	0.000	0.000	0.000	0.000
109	C	109	PHE	0	0.060	0.021	15.578	0.006	0.006	0.000	0.000	0.000	0.000
110	C	110	ARG	1	0.767	0.852	21.172	0.067	0.067	0.000	0.000	0.000	0.000
111	C	111	TYR	0	-0.003	-0.003	23.527	0.007	0.007	0.000	0.000	0.000	0.000
112	C	112	PHE	0	0.010	-0.016	24.003	0.005	0.005	0.000	0.000	0.000	0.000
113	C	113	GLY	0	0.001	-0.008	24.786	0.001	0.001	0.000	0.000	0.000	0.000
114	C	114	GLY	0	-0.004	0.005	25.724	0.005	0.005	0.000	0.000	0.000	0.000
115	C	115	MET	0	-0.046	0.001	28.554	0.006	0.006	0.000	0.000	0.000	0.000
116	C	116	ALA	0	0.024	0.014	27.753	0.003	0.003	0.000	0.000	0.000	0.000
117	C	117	ASP	-1	-0.891	-0.936	29.842	-0.050	-0.050	0.000	0.000	0.000	0.000
118	C	118	LYS	1	0.834	0.890	32.622	0.052	0.052	0.000	0.000	0.000	0.000
119	C	119	ILE	0	-0.061	-0.010	30.029	0.001	0.001	0.000	0.000	0.000	0.000
120	C	120	GLU	-1	-0.945	-0.965	34.631	-0.038	-0.038	0.000	0.000	0.000	0.000
121	C	121	GLY	0	-0.036	-0.023	38.420	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	122	SER	0	-0.027	-0.014	40.882	0.002	0.002	0.000	0.000	0.000	0.000
123	C	123	VAL	0	0.011	-0.015	44.475	-0.001	-0.001	0.000	0.000	0.000	0.000
124	C	124	ILE	0	-0.022	-0.001	46.613	0.000	0.000	0.000	0.000	0.000	0.000
125	C	125	PRO	0	-0.005	-0.011	50.371	0.001	0.001	0.000	0.000	0.000	0.000
126	C	126	VAL	0	-0.019	0.003	52.877	0.000	0.000	0.000	0.000	0.000	0.000
127	C	127	ASP	-1	-0.918	-0.958	55.704	-0.020	-0.020	0.000	0.000	0.000	0.000
128	C	128	ALA	0	0.012	-0.005	58.726	0.000	0.000	0.000	0.000	0.000	0.000
129	C	129	GLY	0	0.035	0.021	60.045	0.000	0.000	0.000	0.000	0.000	0.000
130	C	130	PHE	0	-0.013	-0.021	55.425	0.000	0.000	0.000	0.000	0.000	0.000
131	C	131	LEU	0	0.016	0.020	50.790	0.000	0.000	0.000	0.000	0.000	0.000
132	C	132	ASN	0	-0.046	-0.038	47.966	0.000	0.000	0.000	0.000	0.000	0.000
133	C	133	TYR	0	0.026	0.018	44.463	0.000	0.000	0.000	0.000	0.000	0.000
134	C	134	VAL	0	-0.018	-0.013	41.822	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	135	GLN	0	0.013	0.004	39.373	-0.003	-0.003	0.000	0.000	0.000	0.000
136	C	136	ARG	1	0.894	0.937	35.554	0.050	0.050	0.000	0.000	0.000	0.000
137	C	137	LYS	1	0.920	0.983	34.734	0.051	0.051	0.000	0.000	0.000	0.000
138	C	138	PRO	0	0.022	0.017	29.701	0.001	0.001	0.000	0.000	0.000	0.000
139	C	139	ILE	0	-0.032	-0.009	29.727	0.003	0.003	0.000	0.000	0.000	0.000
140	C	140	GLY	0	0.010	0.001	29.495	0.004	0.004	0.000	0.000	0.000	0.000
141	C	141	VAL	0	-0.010	0.007	23.994	-0.006	-0.006	0.000	0.000	0.000	0.000
142	C	142	VAL	0	-0.045	-0.025	23.020	0.008	0.008	0.000	0.000	0.000	0.000
143	C	143	ALA	0	0.043	0.029	21.809	-0.015	-0.015	0.000	0.000	0.000	0.000
144	C	144	GLN	0	-0.036	-0.051	19.037	-0.005	-0.005	0.000	0.000	0.000	0.000
145	C	145	ILE	0	0.005	0.011	18.340	-0.013	-0.013	0.000	0.000	0.000	0.000
146	C	146	VAL	0	0.010	0.006	14.892	0.010	0.010	0.000	0.000	0.000	0.000
147	C	147	PRO	0	-0.001	0.019	16.395	0.001	0.001	0.000	0.000	0.000	0.000
148	C	148	TRP	0	0.052	0.001	14.032	-0.016	-0.016	0.000	0.000	0.000	0.000
149	C	149	ASN	0	-0.010	-0.012	14.073	-0.008	-0.008	0.000	0.000	0.000	0.000
150	C	150	PHE	0	0.008	0.005	15.089	0.007	0.007	0.000	0.000	0.000	0.000
151	C	151	PRO	0	0.000	0.024	10.914	0.002	0.002	0.000	0.000	0.000	0.000
152	C	152	LEU	0	0.051	0.031	9.999	-0.043	-0.043	0.000	0.000	0.000	0.000
153	C	153	MET	0	0.008	0.029	12.233	0.013	0.013	0.000	0.000	0.000	0.000
154	C	154	PHE	0	-0.027	-0.021	16.039	0.010	0.010	0.000	0.000	0.000	0.000
155	C	155	THR	0	-0.011	-0.015	12.638	0.015	0.015	0.000	0.000	0.000	0.000
156	C	156	SER	0	-0.016	-0.018	15.969	0.021	0.021	0.000	0.000	0.000	0.000
157	C	157	TRP	0	0.025	-0.026	18.806	0.016	0.016	0.000	0.000	0.000	0.000
158	C	158	LYS	1	0.820	0.907	19.350	0.111	0.111	0.000	0.000	0.000	0.000
159	C	159	MET	0	0.024	0.020	14.688	0.006	0.006	0.000	0.000	0.000	0.000
160	C	160	GLY	0	0.019	0.023	20.318	0.007	0.007	0.000	0.000	0.000	0.000
161	C	161	PRO	0	-0.023	-0.003	22.235	0.007	0.007	0.000	0.000	0.000	0.000
162	C	162	ALA	0	0.013	0.009	23.085	0.006	0.006	0.000	0.000	0.000	0.000
163	C	163	LEU	0	0.014	0.003	19.392	0.005	0.005	0.000	0.000	0.000	0.000
164	C	164	ALA	0	0.026	0.016	24.073	0.007	0.007	0.000	0.000	0.000	0.000
165	C	165	ALA	0	0.007	-0.012	26.834	0.006	0.006	0.000	0.000	0.000	0.000
166	C	166	GLY	0	-0.025	-0.014	27.322	0.006	0.006	0.000	0.000	0.000	0.000
167	C	167	ASN	0	-0.057	-0.054	25.574	0.006	0.006	0.000	0.000	0.000	0.000
168	C	168	THR	0	-0.055	-0.024	23.134	-0.004	-0.004	0.000	0.000	0.000	0.000
169	C	169	ILE	0	0.002	-0.007	18.598	0.008	0.008	0.000	0.000	0.000	0.000
170	C	170	VAL	0	-0.005	0.008	18.134	-0.018	-0.018	0.000	0.000	0.000	0.000
171	C	171	ILE	0	0.001	0.005	14.368	0.021	0.021	0.000	0.000	0.000	0.000
172	C	172	LYS	1	0.846	0.918	14.880	0.067	0.067	0.000	0.000	0.000	0.000
173	C	173	PRO	0	0.028	0.000	10.726	0.031	0.031	0.000	0.000	0.000	0.000
174	C	174	SER	0	-0.048	-0.031	13.301	0.032	0.032	0.000	0.000	0.000	0.000
175	C	175	GLU	-1	-0.805	-0.891	11.906	-0.052	-0.052	0.000	0.000	0.000	0.000
176	C	176	ILE	0	-0.016	-0.002	11.068	0.065	0.065	0.000	0.000	0.000	0.000
177	C	177	THR	0	-0.023	-0.017	9.016	0.101	0.101	0.000	0.000	0.000	0.000
178	C	178	PRO	0	0.035	0.027	6.336	-0.107	-0.107	0.000	0.000	0.000	0.000
179	C	179	LEU	0	0.058	0.027	2.444	-1.346	-0.623	2.433	-0.517	-2.640	-0.001
180	C	180	SER	0	0.001	-0.014	4.809	-0.430	-0.388	-0.001	-0.002	-0.038	0.000
181	C	181	THR	0	-0.034	-0.021	7.365	0.073	0.073	0.000	0.000	0.000	0.000
182	C	182	LEU	0	-0.039	-0.015	5.413	0.127	0.127	0.000	0.000	0.000	0.000
183	C	183	ARG	1	0.771	0.836	4.851	0.330	0.330	0.000	0.000	0.000	0.000
184	C	184	ILE	0	0.013	0.006	6.790	0.228	0.228	0.000	0.000	0.000	0.000
185	C	185	VAL	0	0.014	-0.009	10.309	0.094	0.094	0.000	0.000	0.000	0.000
186	C	186	GLU	-1	-0.804	-0.863	6.687	-0.775	-0.775	0.000	0.000	0.000	0.000
187	C	187	LEU	0	0.027	0.020	9.647	0.115	0.115	0.000	0.000	0.000	0.000
188	C	188	MET	0	-0.034	-0.008	11.972	0.056	0.056	0.000	0.000	0.000	0.000
189	C	189	THR	0	-0.048	-0.021	13.071	0.024	0.024	0.000	0.000	0.000	0.000
190	C	190	GLU	-1	-0.816	-0.885	10.457	-0.082	-0.082	0.000	0.000	0.000	0.000
191	C	191	VAL	0	-0.036	-0.005	14.889	0.037	0.037	0.000	0.000	0.000	0.000
192	C	192	GLY	0	-0.021	-0.012	17.744	0.024	0.024	0.000	0.000	0.000	0.000
193	C	193	PHE	0	-0.011	-0.018	17.966	0.011	0.011	0.000	0.000	0.000	0.000
194	C	194	PRO	0	-0.029	-0.009	19.317	-0.013	-0.013	0.000	0.000	0.000	0.000
195	C	195	LYS	1	0.847	0.902	19.190	0.150	0.150	0.000	0.000	0.000	0.000
196	C	196	GLY	0	0.029	0.019	19.297	0.018	0.018	0.000	0.000	0.000	0.000
197	C	197	VAL	0	-0.027	-0.006	20.782	0.005	0.005	0.000	0.000	0.000	0.000
198	C	198	VAL	0	0.029	0.009	15.455	0.012	0.012	0.000	0.000	0.000	0.000
199	C	199	ASN	0	-0.045	-0.023	15.727	-0.026	-0.026	0.000	0.000	0.000	0.000
200	C	200	VAL	0	-0.003	0.000	10.591	0.031	0.031	0.000	0.000	0.000	0.000
201	C	201	VAL	0	0.015	0.000	12.705	-0.044	-0.044	0.000	0.000	0.000	0.000
202	C	202	PRO	0	0.015	0.010	9.232	0.049	0.049	0.000	0.000	0.000	0.000
203	C	203	GLY	0	0.080	0.041	12.326	0.008	0.008	0.000	0.000	0.000	0.000
204	C	204	TYR	0	0.035	0.004	15.143	0.004	0.004	0.000	0.000	0.000	0.000
205	C	205	GLY	0	-0.026	-0.019	17.830	-0.014	-0.014	0.000	0.000	0.000	0.000
206	C	206	HIS	0	-0.030	-0.024	20.324	-0.007	-0.007	0.000	0.000	0.000	0.000
207	C	207	THR	0	-0.002	0.001	18.693	0.003	0.003	0.000	0.000	0.000	0.000
208	C	208	ALA	0	0.021	0.016	17.686	-0.006	-0.006	0.000	0.000	0.000	0.000
209	C	209	GLY	0	-0.025	-0.025	19.615	-0.004	-0.004	0.000	0.000	0.000	0.000
210	C	210	GLN	0	-0.049	-0.033	21.031	0.001	0.001	0.000	0.000	0.000	0.000
211	C	211	ALA	0	0.050	0.031	22.623	0.000	0.000	0.000	0.000	0.000	0.000
212	C	212	LEU	0	-0.015	-0.025	19.129	-0.001	-0.001	0.000	0.000	0.000	0.000
213	C	213	ALA	0	-0.011	0.001	23.387	0.001	0.001	0.000	0.000	0.000	0.000
214	C	214	GLU	-1	-0.868	-0.921	26.302	-0.051	-0.051	0.000	0.000	0.000	0.000
215	C	215	HIS	0	0.000	0.011	26.024	0.005	0.005	0.000	0.000	0.000	0.000
216	C	216	LEU	0	0.022	0.005	28.124	0.002	0.002	0.000	0.000	0.000	0.000
217	C	217	ASP	-1	-0.789	-0.881	28.599	-0.074	-0.074	0.000	0.000	0.000	0.000
218	C	218	VAL	0	-0.062	-0.010	25.040	-0.004	-0.004	0.000	0.000	0.000	0.000
219	C	219	GLY	0	0.069	0.040	27.789	0.007	0.007	0.000	0.000	0.000	0.000
220	C	220	LYS	1	0.732	0.854	26.583	0.086	0.086	0.000	0.000	0.000	0.000
221	C	221	ILE	0	0.001	0.008	23.753	-0.008	-0.008	0.000	0.000	0.000	0.000
222	C	222	ALA	0	-0.011	-0.002	23.175	0.007	0.007	0.000	0.000	0.000	0.000
223	C	223	PHE	0	-0.012	-0.014	22.525	-0.009	-0.009	0.000	0.000	0.000	0.000
224	C	224	THR	0	0.040	0.019	21.302	0.002	0.002	0.000	0.000	0.000	0.000
225	C	225	GLY	0	0.028	0.012	21.307	-0.005	-0.005	0.000	0.000	0.000	0.000
226	C	226	SER	0	0.019	0.006	23.226	0.002	0.002	0.000	0.000	0.000	0.000
227	C	227	THR	0	0.085	0.023	25.997	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	228	ALA	0	-0.049	-0.019	29.107	0.000	0.000	0.000	0.000	0.000	0.000
229	C	229	THR	0	-0.014	-0.006	23.812	0.001	0.001	0.000	0.000	0.000	0.000
230	C	230	GLY	0	0.074	0.037	27.178	-0.003	-0.003	0.000	0.000	0.000	0.000
231	C	231	ARG	1	0.895	0.931	28.449	0.031	0.031	0.000	0.000	0.000	0.000
232	C	232	ARG	1	0.936	0.973	24.526	0.044	0.044	0.000	0.000	0.000	0.000
233	C	233	ILE	0	0.009	0.014	24.302	-0.001	-0.001	0.000	0.000	0.000	0.000
234	C	234	VAL	0	0.006	0.006	28.381	-0.001	-0.001	0.000	0.000	0.000	0.000
235	C	235	GLU	-1	-0.838	-0.888	32.043	-0.036	-0.036	0.000	0.000	0.000	0.000
236	C	236	ALA	0	0.007	-0.005	29.001	0.001	0.001	0.000	0.000	0.000	0.000
237	C	237	SER	0	-0.039	-0.034	30.992	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	238	LYS	1	0.819	0.881	31.824	0.036	0.036	0.000	0.000	0.000	0.000
239	C	239	SER	0	-0.080	-0.050	31.318	0.002	0.002	0.000	0.000	0.000	0.000
240	C	240	ASN	0	-0.021	-0.026	31.078	0.002	0.002	0.000	0.000	0.000	0.000
241	C	241	LEU	0	-0.052	-0.012	34.902	0.001	0.001	0.000	0.000	0.000	0.000
242	C	242	LYS	1	0.771	0.915	27.985	0.070	0.070	0.000	0.000	0.000	0.000
243	C	243	ARG	1	0.838	0.899	31.605	0.063	0.063	0.000	0.000	0.000	0.000
244	C	244	ILE	0	0.030	0.006	29.260	-0.005	-0.005	0.000	0.000	0.000	0.000
245	C	245	GLN	0	-0.005	0.017	26.275	-0.004	-0.004	0.000	0.000	0.000	0.000
246	C	246	LEU	0	-0.043	-0.017	26.935	-0.005	-0.005	0.000	0.000	0.000	0.000
247	C	247	GLU	-1	-0.858	-0.937	25.378	-0.059	-0.059	0.000	0.000	0.000	0.000
248	C	248	LEU	0	-0.021	-0.018	25.847	-0.003	-0.003	0.000	0.000	0.000	0.000
249	C	249	GLY	0	0.075	0.039	26.907	0.004	0.004	0.000	0.000	0.000	0.000
250	C	250	GLY	0	-0.055	-0.030	27.883	0.000	0.000	0.000	0.000	0.000	0.000
251	C	251	LYS	1	0.848	0.926	29.594	0.025	0.025	0.000	0.000	0.000	0.000
252	C	252	GLY	0	0.048	0.035	30.960	0.002	0.002	0.000	0.000	0.000	0.000
253	C	253	ALA	0	0.013	0.024	32.520	0.002	0.002	0.000	0.000	0.000	0.000
254	C	254	ASN	0	0.009	0.006	33.740	-0.001	-0.001	0.000	0.000	0.000	0.000
255	C	255	ILE	0	0.031	0.024	36.280	0.001	0.001	0.000	0.000	0.000	0.000
256	C	256	VAL	0	-0.026	-0.015	39.262	0.000	0.000	0.000	0.000	0.000	0.000
257	C	257	PHE	0	0.023	0.004	41.739	0.001	0.001	0.000	0.000	0.000	0.000
258	C	258	GLU	-1	-0.759	-0.882	45.433	-0.012	-0.012	0.000	0.000	0.000	0.000
259	C	259	ASP	-1	-0.784	-0.882	47.856	-0.013	-0.013	0.000	0.000	0.000	0.000
260	C	260	ALA	0	-0.032	-0.007	42.338	0.000	0.000	0.000	0.000	0.000	0.000
261	C	261	ASN	0	0.021	0.000	41.241	0.001	0.001	0.000	0.000	0.000	0.000
262	C	262	ILE	0	0.035	0.008	40.732	-0.001	-0.001	0.000	0.000	0.000	0.000
263	C	263	GLU	-1	-0.847	-0.898	38.250	-0.012	-0.012	0.000	0.000	0.000	0.000
264	C	264	ALA	0	0.023	0.004	36.893	-0.001	-0.001	0.000	0.000	0.000	0.000
265	C	265	ALA	0	0.030	0.010	35.841	-0.002	-0.002	0.000	0.000	0.000	0.000
266	C	266	VAL	0	-0.025	0.003	35.651	-0.001	-0.001	0.000	0.000	0.000	0.000
267	C	267	ASN	0	0.000	-0.004	32.948	-0.001	-0.001	0.000	0.000	0.000	0.000
268	C	268	GLY	0	-0.014	-0.014	31.400	-0.002	-0.002	0.000	0.000	0.000	0.000
269	C	269	ALA	0	-0.011	-0.008	31.337	-0.003	-0.003	0.000	0.000	0.000	0.000
270	C	270	ALA	0	0.024	0.021	29.737	-0.002	-0.002	0.000	0.000	0.000	0.000
271	C	271	TRP	0	-0.055	-0.042	23.564	-0.003	-0.003	0.000	0.000	0.000	0.000
272	C	272	ALA	0	-0.014	-0.019	26.658	-0.004	-0.004	0.000	0.000	0.000	0.000
273	C	273	ILE	0	-0.064	-0.021	27.035	-0.003	-0.003	0.000	0.000	0.000	0.000
274	C	274	PHE	0	0.054	0.025	25.320	0.000	0.000	0.000	0.000	0.000	0.000
275	C	275	HIS	0	0.041	0.040	19.818	0.002	0.002	0.000	0.000	0.000	0.000
276	C	276	ASN	0	-0.062	-0.047	17.408	-0.005	-0.005	0.000	0.000	0.000	0.000
277	C	277	GLN	0	0.040	0.018	16.883	-0.001	-0.001	0.000	0.000	0.000	0.000
278	C	278	GLY	0	0.033	0.016	21.633	0.003	0.003	0.000	0.000	0.000	0.000
279	C	279	GLN	0	-0.035	0.005	16.942	0.008	0.008	0.000	0.000	0.000	0.000
280	C	280	ALA	0	0.004	-0.018	20.568	-0.011	-0.011	0.000	0.000	0.000	0.000
281	C	281	CYS	0	-0.032	0.025	23.097	0.003	0.003	0.000	0.000	0.000	0.000
282	C	282	ILE	0	-0.050	-0.018	25.054	0.003	0.003	0.000	0.000	0.000	0.000
283	C	283	ALA	0	0.025	0.014	25.671	0.002	0.002	0.000	0.000	0.000	0.000
284	C	284	GLY	0	-0.019	-0.006	27.660	0.002	0.002	0.000	0.000	0.000	0.000
285	C	285	SER	0	-0.016	-0.017	29.618	0.003	0.003	0.000	0.000	0.000	0.000
286	C	286	ARG	1	0.849	0.936	31.486	0.027	0.027	0.000	0.000	0.000	0.000
287	C	287	LEU	0	0.006	0.019	34.914	-0.001	-0.001	0.000	0.000	0.000	0.000
288	C	288	ILE	0	-0.026	-0.002	37.011	0.001	0.001	0.000	0.000	0.000	0.000
289	C	289	LEU	0	0.007	-0.001	39.408	0.000	0.000	0.000	0.000	0.000	0.000
290	C	290	HIS	0	0.053	0.027	42.787	0.001	0.001	0.000	0.000	0.000	0.000
291	C	291	LYS	1	0.846	0.882	46.463	0.009	0.009	0.000	0.000	0.000	0.000
292	C	292	ASP	-1	-0.842	-0.901	48.534	-0.008	-0.008	0.000	0.000	0.000	0.000
293	C	293	ILE	0	-0.040	-0.012	43.837	0.000	0.000	0.000	0.000	0.000	0.000
294	C	294	ALA	0	-0.031	-0.002	43.800	0.000	0.000	0.000	0.000	0.000	0.000
295	C	295	ASP	-1	-0.779	-0.900	43.212	-0.008	-0.008	0.000	0.000	0.000	0.000
296	C	296	GLN	0	-0.002	0.011	43.955	0.001	0.001	0.000	0.000	0.000	0.000
297	C	297	PHE	0	-0.007	-0.026	36.218	0.000	0.000	0.000	0.000	0.000	0.000
298	C	298	LEU	0	-0.020	-0.022	38.807	0.000	0.000	0.000	0.000	0.000	0.000
299	C	299	GLU	-1	-0.920	-0.944	39.305	-0.005	-0.005	0.000	0.000	0.000	0.000
300	C	300	ARG	1	0.874	0.916	38.527	0.009	0.009	0.000	0.000	0.000	0.000
301	C	301	PHE	0	0.008	-0.006	32.459	0.000	0.000	0.000	0.000	0.000	0.000
302	C	302	ILE	0	-0.003	-0.007	34.499	-0.001	-0.001	0.000	0.000	0.000	0.000
303	C	303	ALA	0	0.004	0.004	34.842	0.000	0.000	0.000	0.000	0.000	0.000
304	C	304	LEU	0	0.000	0.004	31.011	0.000	0.000	0.000	0.000	0.000	0.000
305	C	305	ALA	0	0.014	0.004	30.367	0.000	0.000	0.000	0.000	0.000	0.000
306	C	306	LYS	1	0.841	0.911	29.837	0.005	0.005	0.000	0.000	0.000	0.000
307	C	307	SER	0	-0.071	-0.030	30.686	0.002	0.002	0.000	0.000	0.000	0.000
308	C	308	ILE	0	-0.015	0.000	24.956	0.000	0.000	0.000	0.000	0.000	0.000
309	C	309	ARG	1	0.771	0.848	23.961	0.008	0.008	0.000	0.000	0.000	0.000
310	C	310	LEU	0	-0.044	-0.023	20.526	-0.004	-0.004	0.000	0.000	0.000	0.000
311	C	311	GLY	0	0.026	0.011	19.641	0.005	0.005	0.000	0.000	0.000	0.000
312	C	312	ASP	-1	-0.756	-0.881	13.677	-0.050	-0.050	0.000	0.000	0.000	0.000
313	C	313	PRO	0	-0.010	0.010	11.897	0.003	0.003	0.000	0.000	0.000	0.000
314	C	314	MET	0	-0.052	-0.021	8.807	-0.037	-0.037	0.000	0.000	0.000	0.000
315	C	315	ASP	-1	-0.851	-0.917	12.845	0.024	0.024	0.000	0.000	0.000	0.000
316	C	316	PRO	0	-0.084	-0.065	16.566	-0.008	-0.008	0.000	0.000	0.000	0.000
317	C	317	GLU	-1	-0.836	-0.889	18.743	-0.005	-0.005	0.000	0.000	0.000	0.000
318	C	318	THR	0	-0.065	-0.020	17.653	0.002	0.002	0.000	0.000	0.000	0.000
319	C	319	GLU	-1	-0.884	-0.946	20.116	-0.020	-0.020	0.000	0.000	0.000	0.000
320	C	320	MET	0	-0.062	-0.028	20.568	-0.004	-0.004	0.000	0.000	0.000	0.000
321	C	321	GLY	0	0.055	0.032	16.948	0.003	0.003	0.000	0.000	0.000	0.000
322	C	322	PRO	0	-0.024	-0.005	14.335	0.005	0.005	0.000	0.000	0.000	0.000
323	C	323	LEU	0	-0.046	-0.017	16.843	-0.008	-0.008	0.000	0.000	0.000	0.000
324	C	324	THR	0	-0.016	-0.038	13.011	0.004	0.004	0.000	0.000	0.000	0.000
325	C	325	SER	0	-0.010	-0.015	14.371	0.020	0.020	0.000	0.000	0.000	0.000
326	C	326	ALA	0	0.044	0.042	16.668	-0.009	-0.009	0.000	0.000	0.000	0.000
327	C	327	LEU	0	0.032	0.011	19.132	-0.007	-0.007	0.000	0.000	0.000	0.000
328	C	328	ARG	1	0.872	0.958	19.974	0.022	0.022	0.000	0.000	0.000	0.000
329	C	329	ARG	1	0.892	0.923	20.233	-0.010	-0.010	0.000	0.000	0.000	0.000
330	C	330	ASP	-1	-0.790	-0.879	22.258	0.005	0.005	0.000	0.000	0.000	0.000
331	C	331	ARG	1	0.891	0.944	24.389	0.008	0.008	0.000	0.000	0.000	0.000
332	C	332	VAL	0	0.007	0.008	24.484	-0.001	-0.001	0.000	0.000	0.000	0.000
333	C	333	LEU	0	0.000	0.005	25.031	0.000	0.000	0.000	0.000	0.000	0.000
334	C	334	SER	0	0.019	0.020	28.166	0.000	0.000	0.000	0.000	0.000	0.000
335	C	335	TYR	0	-0.047	-0.081	29.169	0.000	0.000	0.000	0.000	0.000	0.000
336	C	336	ILE	0	-0.018	0.000	28.838	0.000	0.000	0.000	0.000	0.000	0.000
337	C	337	ASP	-1	-0.826	-0.911	32.457	-0.004	-0.004	0.000	0.000	0.000	0.000
338	C	338	ILE	0	-0.029	-0.026	34.380	0.000	0.000	0.000	0.000	0.000	0.000
339	C	339	ALA	0	-0.037	-0.022	35.228	0.000	0.000	0.000	0.000	0.000	0.000
340	C	340	ILE	0	-0.015	0.004	35.465	0.000	0.000	0.000	0.000	0.000	0.000
341	C	341	GLU	-1	-0.951	-0.965	38.555	-0.007	-0.007	0.000	0.000	0.000	0.000
342	C	342	GLN	0	-0.017	-0.006	39.897	-0.001	-0.001	0.000	0.000	0.000	0.000
343	C	343	GLY	0	-0.018	0.001	41.890	0.000	0.000	0.000	0.000	0.000	0.000
344	C	344	GLY	0	-0.040	-0.010	39.526	0.000	0.000	0.000	0.000	0.000	0.000
345	C	345	LYS	1	0.885	0.929	40.023	0.008	0.008	0.000	0.000	0.000	0.000
346	C	346	VAL	0	0.035	0.011	34.402	-0.001	-0.001	0.000	0.000	0.000	0.000
347	C	347	LEU	0	-0.032	-0.006	36.397	0.001	0.001	0.000	0.000	0.000	0.000
348	C	348	ALA	0	-0.009	-0.021	32.719	0.001	0.001	0.000	0.000	0.000	0.000
349	C	349	GLY	0	0.072	0.049	30.209	-0.001	-0.001	0.000	0.000	0.000	0.000
350	C	350	GLY	0	0.013	-0.004	30.275	0.001	0.001	0.000	0.000	0.000	0.000
351	C	351	LYS	1	0.775	0.872	28.787	0.005	0.005	0.000	0.000	0.000	0.000
352	C	352	ALA	0	0.017	0.012	24.064	-0.002	-0.002	0.000	0.000	0.000	0.000
353	C	353	PRO	0	0.004	-0.004	22.871	0.001	0.001	0.000	0.000	0.000	0.000
354	C	354	ASP	-1	-0.952	-0.961	25.581	0.006	0.006	0.000	0.000	0.000	0.000
355	C	355	ASP	-1	-0.858	-0.915	23.760	0.007	0.007	0.000	0.000	0.000	0.000
356	C	356	LYS	1	0.993	0.980	23.244	-0.020	-0.020	0.000	0.000	0.000	0.000
357	C	357	ALA	0	-0.067	-0.033	19.942	0.001	0.001	0.000	0.000	0.000	0.000
358	C	358	LEU	0	0.005	-0.009	18.649	-0.004	-0.004	0.000	0.000	0.000	0.000
359	C	359	ALA	0	-0.014	0.002	19.820	0.000	0.000	0.000	0.000	0.000	0.000
360	C	360	ASN	0	-0.064	-0.021	16.527	0.002	0.002	0.000	0.000	0.000	0.000
361	C	361	GLY	0	0.035	0.044	16.315	0.004	0.004	0.000	0.000	0.000	0.000
362	C	362	PHE	0	-0.080	-0.054	13.829	0.004	0.004	0.000	0.000	0.000	0.000
363	C	363	TYR	0	-0.013	-0.021	16.315	-0.005	-0.005	0.000	0.000	0.000	0.000
364	C	364	VAL	0	-0.044	-0.037	20.509	0.003	0.003	0.000	0.000	0.000	0.000
365	C	365	GLU	-1	-0.854	-0.918	23.882	-0.008	-0.008	0.000	0.000	0.000	0.000
366	C	366	PRO	0	0.020	0.001	25.878	-0.001	-0.001	0.000	0.000	0.000	0.000
367	C	367	THR	0	-0.050	-0.025	27.886	0.003	0.003	0.000	0.000	0.000	0.000
368	C	368	VAL	0	-0.014	-0.003	30.531	-0.002	-0.002	0.000	0.000	0.000	0.000
369	C	369	VAL	0	-0.001	-0.005	33.936	0.002	0.002	0.000	0.000	0.000	0.000
370	C	370	GLU	-1	-0.849	-0.895	36.652	-0.011	-0.011	0.000	0.000	0.000	0.000
371	C	371	ALA	0	0.035	0.015	38.849	0.001	0.001	0.000	0.000	0.000	0.000
372	C	372	LYS	1	0.801	0.883	40.898	0.011	0.011	0.000	0.000	0.000	0.000
373	C	373	PRO	0	0.046	0.023	41.395	0.000	0.000	0.000	0.000	0.000	0.000
374	C	374	GLN	0	0.069	0.035	41.333	-0.002	-0.002	0.000	0.000	0.000	0.000
375	C	375	ASP	-1	-0.816	-0.893	39.508	-0.012	-0.012	0.000	0.000	0.000	0.000
376	C	376	ARG	1	0.939	0.946	33.886	0.014	0.014	0.000	0.000	0.000	0.000
377	C	377	VAL	0	0.000	0.005	33.179	-0.002	-0.002	0.000	0.000	0.000	0.000
378	C	378	CYS	0	-0.058	-0.024	34.136	-0.001	-0.001	0.000	0.000	0.000	0.000
379	C	379	GLN	0	-0.021	-0.026	36.026	-0.002	-0.002	0.000	0.000	0.000	0.000
380	C	380	GLU	-1	-0.820	-0.862	30.894	-0.026	-0.026	0.000	0.000	0.000	0.000
381	C	381	GLU	-1	-0.793	-0.888	26.032	-0.042	-0.042	0.000	0.000	0.000	0.000
382	C	382	VAL	0	-0.051	-0.030	27.619	0.000	0.000	0.000	0.000	0.000	0.000
383	C	383	PHE	0	-0.046	-0.041	19.943	-0.001	-0.001	0.000	0.000	0.000	0.000
384	C	384	GLY	0	0.048	0.008	23.104	0.000	0.000	0.000	0.000	0.000	0.000
385	C	385	PRO	0	-0.008	0.035	23.229	-0.001	-0.001	0.000	0.000	0.000	0.000
386	C	386	PHE	0	0.000	-0.018	25.861	0.003	0.003	0.000	0.000	0.000	0.000
387	C	387	VAL	0	-0.008	-0.007	29.329	-0.002	-0.002	0.000	0.000	0.000	0.000
388	C	388	THR	0	-0.021	-0.009	32.456	0.002	0.002	0.000	0.000	0.000	0.000
389	C	389	VAL	0	-0.001	-0.008	35.840	-0.001	-0.001	0.000	0.000	0.000	0.000
390	C	390	VAL	0	0.011	0.006	38.617	0.001	0.001	0.000	0.000	0.000	0.000
391	C	391	ARG	1	0.796	0.877	41.571	0.009	0.009	0.000	0.000	0.000	0.000
392	C	392	PHE	0	-0.027	-0.001	43.811	0.000	0.000	0.000	0.000	0.000	0.000
393	C	393	SER	0	0.000	-0.010	47.393	0.001	0.001	0.000	0.000	0.000	0.000
394	C	394	SER	0	-0.035	-0.011	49.952	0.000	0.000	0.000	0.000	0.000	0.000
395	C	395	ASP	-1	-0.748	-0.864	47.915	-0.015	-0.015	0.000	0.000	0.000	0.000
396	C	396	GLU	-1	-0.810	-0.910	47.452	-0.015	-0.015	0.000	0.000	0.000	0.000
397	C	397	GLU	-1	-0.812	-0.891	47.913	-0.013	-0.013	0.000	0.000	0.000	0.000
398	C	398	ALA	0	0.030	0.009	43.988	-0.001	-0.001	0.000	0.000	0.000	0.000
399	C	399	LEU	0	-0.027	-0.012	43.416	-0.001	-0.001	0.000	0.000	0.000	0.000
400	C	400	ALA	0	-0.001	0.000	43.910	-0.001	-0.001	0.000	0.000	0.000	0.000
401	C	401	ILE	0	-0.026	-0.026	40.996	-0.001	-0.001	0.000	0.000	0.000	0.000
402	C	402	ALA	0	-0.033	-0.021	39.583	-0.001	-0.001	0.000	0.000	0.000	0.000
403	C	403	ASN	0	0.004	-0.010	39.286	-0.002	-0.002	0.000	0.000	0.000	0.000
404	C	404	ASN	0	-0.070	-0.009	41.333	0.000	0.000	0.000	0.000	0.000	0.000
405	C	405	THR	0	-0.001	-0.013	35.825	0.000	0.000	0.000	0.000	0.000	0.000
406	C	406	GLU	-1	-0.847	-0.902	36.532	-0.026	-0.026	0.000	0.000	0.000	0.000
407	C	407	TYR	0	-0.083	-0.038	30.813	-0.001	-0.001	0.000	0.000	0.000	0.000
408	C	408	GLY	0	0.115	0.050	33.960	0.002	0.002	0.000	0.000	0.000	0.000
409	C	409	LEU	0	-0.084	-0.028	27.216	-0.001	-0.001	0.000	0.000	0.000	0.000
410	C	410	GLY	0	0.004	-0.003	31.406	-0.001	-0.001	0.000	0.000	0.000	0.000
411	C	411	SER	0	-0.020	0.001	32.380	0.002	0.002	0.000	0.000	0.000	0.000
412	C	412	GLY	0	0.025	-0.004	34.512	-0.002	-0.002	0.000	0.000	0.000	0.000
413	C	413	LEU	0	-0.013	0.011	36.252	0.001	0.001	0.000	0.000	0.000	0.000
414	C	414	TRP	0	0.016	0.026	34.236	0.000	0.000	0.000	0.000	0.000	0.000
415	C	415	THR	0	-0.048	-0.045	40.767	0.001	0.001	0.000	0.000	0.000	0.000
416	C	416	GLN	0	0.016	0.014	43.926	-0.001	-0.001	0.000	0.000	0.000	0.000
417	C	417	ASN	0	-0.003	0.000	46.610	0.000	0.000	0.000	0.000	0.000	0.000
418	C	418	LEU	0	0.043	0.017	46.994	-0.001	-0.001	0.000	0.000	0.000	0.000
419	C	419	ALA	0	0.008	0.007	47.968	-0.001	-0.001	0.000	0.000	0.000	0.000
420	C	420	ARG	1	0.759	0.848	46.593	0.013	0.013	0.000	0.000	0.000	0.000
421	C	421	ALA	0	0.018	0.003	43.797	-0.001	-0.001	0.000	0.000	0.000	0.000
422	C	422	HIS	0	0.026	0.008	44.021	-0.002	-0.002	0.000	0.000	0.000	0.000
423	C	423	LYS	1	0.777	0.877	45.753	0.015	0.015	0.000	0.000	0.000	0.000
424	C	424	MET	0	-0.044	-0.012	43.371	0.000	0.000	0.000	0.000	0.000	0.000
425	C	425	ALA	0	0.029	0.000	41.080	-0.001	-0.001	0.000	0.000	0.000	0.000
426	C	426	ASN	0	-0.069	-0.024	41.724	-0.002	-0.002	0.000	0.000	0.000	0.000
427	C	427	ALA	0	-0.018	-0.005	44.102	0.000	0.000	0.000	0.000	0.000	0.000
428	C	428	ILE	0	0.005	0.000	38.588	0.000	0.000	0.000	0.000	0.000	0.000
429	C	429	HIS	0	-0.010	0.000	40.208	-0.001	-0.001	0.000	0.000	0.000	0.000
430	C	430	ALA	0	-0.038	-0.030	35.125	-0.001	-0.001	0.000	0.000	0.000	0.000
431	C	431	GLY	0	-0.036	-0.017	33.865	0.001	0.001	0.000	0.000	0.000	0.000
432	C	432	MET	0	-0.030	-0.014	29.398	-0.003	-0.003	0.000	0.000	0.000	0.000
433	C	433	CYS	0	-0.021	-0.012	34.372	0.002	0.002	0.000	0.000	0.000	0.000
434	C	434	TRP	0	-0.002	-0.007	29.118	0.000	0.000	0.000	0.000	0.000	0.000
435	C	435	ILE	0	0.063	0.015	35.716	0.001	0.001	0.000	0.000	0.000	0.000
436	C	436	ASN	0	-0.032	-0.020	37.928	0.000	0.000	0.000	0.000	0.000	0.000
437	C	437	CYS	0	-0.071	-0.035	33.139	-0.001	-0.001	0.000	0.000	0.000	0.000
438	C	438	TYR	0	0.040	-0.012	29.912	-0.001	-0.001	0.000	0.000	0.000	0.000
439	C	439	LYS	1	0.818	0.931	23.920	0.047	0.047	0.000	0.000	0.000	0.000
440	C	440	ARG	1	0.922	0.977	27.067	0.035	0.035	0.000	0.000	0.000	0.000
441	C	441	VAL	0	0.030	0.029	25.530	0.002	0.002	0.000	0.000	0.000	0.000
442	C	442	SER	0	0.012	-0.006	27.001	-0.001	-0.001	0.000	0.000	0.000	0.000
443	C	443	PRO	0	0.074	0.015	24.557	0.000	0.000	0.000	0.000	0.000	0.000
444	C	444	GLY	0	0.033	0.023	26.890	-0.002	-0.002	0.000	0.000	0.000	0.000
445	C	445	SER	0	-0.048	-0.023	29.866	0.005	0.005	0.000	0.000	0.000	0.000
446	C	446	PRO	0	-0.054	-0.024	29.983	-0.003	-0.003	0.000	0.000	0.000	0.000
447	C	447	PHE	0	0.046	0.020	25.000	0.003	0.003	0.000	0.000	0.000	0.000
448	C	448	GLY	0	0.027	-0.004	28.696	-0.005	-0.005	0.000	0.000	0.000	0.000
449	C	449	GLY	0	0.014	0.006	29.761	0.003	0.003	0.000	0.000	0.000	0.000
450	C	450	VAL	0	0.060	0.042	31.945	0.000	0.000	0.000	0.000	0.000	0.000
451	C	451	GLY	0	0.048	0.030	35.225	0.000	0.000	0.000	0.000	0.000	0.000
452	C	452	GLN	0	-0.028	-0.029	34.649	-0.003	-0.003	0.000	0.000	0.000	0.000
453	C	453	SER	0	-0.009	-0.012	31.095	0.000	0.000	0.000	0.000	0.000	0.000
454	C	454	GLY	0	-0.053	-0.014	30.412	-0.004	-0.004	0.000	0.000	0.000	0.000
455	C	455	TYR	0	-0.016	-0.011	31.364	0.002	0.002	0.000	0.000	0.000	0.000
456	C	456	GLY	0	0.069	0.039	30.895	-0.004	-0.004	0.000	0.000	0.000	0.000
457	C	457	ARG	1	0.763	0.883	29.666	0.052	0.052	0.000	0.000	0.000	0.000
458	C	458	GLU	-1	-0.791	-0.887	23.649	-0.095	-0.095	0.000	0.000	0.000	0.000
459	C	459	MET	0	-0.015	0.002	23.650	0.003	0.003	0.000	0.000	0.000	0.000
460	C	460	GLY	0	0.022	0.011	27.982	0.003	0.003	0.000	0.000	0.000	0.000
461	C	461	PHE	0	0.036	-0.006	30.721	-0.004	-0.004	0.000	0.000	0.000	0.000
462	C	462	GLU	-1	-0.909	-0.940	32.465	-0.048	-0.048	0.000	0.000	0.000	0.000
463	C	463	ALA	0	0.015	0.019	27.473	-0.001	-0.001	0.000	0.000	0.000	0.000
464	C	464	ILE	0	0.017	0.003	28.801	-0.004	-0.004	0.000	0.000	0.000	0.000
465	C	465	HIS	0	0.019	0.039	31.026	0.001	0.001	0.000	0.000	0.000	0.000
466	C	466	ASP	-1	-0.760	-0.882	29.732	-0.067	-0.067	0.000	0.000	0.000	0.000
467	C	467	TYR	0	-0.013	-0.021	24.166	-0.006	-0.006	0.000	0.000	0.000	0.000
468	C	468	THR	0	0.022	0.000	29.605	-0.001	-0.001	0.000	0.000	0.000	0.000
469	C	469	GLU	-1	-0.827	-0.885	32.867	-0.054	-0.054	0.000	0.000	0.000	0.000
470	C	470	ALA	0	0.002	0.005	36.155	0.000	0.000	0.000	0.000	0.000	0.000
471	C	471	ARG	1	0.830	0.889	36.518	0.054	0.054	0.000	0.000	0.000	0.000
472	C	472	SER	0	0.008	0.006	41.095	0.001	0.001	0.000	0.000	0.000	0.000
473	C	473	VAL	0	-0.002	0.004	44.374	0.000	0.000	0.000	0.000	0.000	0.000
474	C	474	TRP	0	0.020	0.018	47.056	0.001	0.001	0.000	0.000	0.000	0.000
475	C	475	VAL	0	-0.007	-0.007	50.601	0.000	0.000	0.000	0.000	0.000	0.000
476	C	476	ASN	0	-0.009	-0.008	53.186	0.001	0.001	0.000	0.000	0.000	0.000
477	C	477	VAL	0	-0.050	-0.023	56.016	0.000	0.000	0.000	0.000	0.000	0.000
478	C	478	ASP	-1	-0.904	-0.956	58.523	-0.017	-0.017	0.000	0.000	0.000	0.000
479	C	479	ALA	0	-0.009	0.022	60.154	0.001	0.001	0.000	0.000	0.000	0.000
480	C	480	LYS	1	0.975	0.984	62.201	0.017	0.017	0.000	0.000	0.000	0.000
481	C	481	ILE	0	-0.059	-0.035	59.862	0.000	0.000	0.000	0.000	0.000	0.000
482	C	482	ALA	0	-0.017	-0.004	64.357	0.000	0.000	0.000	0.000	0.000	0.000
483	C	483	PRO	0	-0.018	-0.020	66.014	0.000	0.000	0.000	0.000	0.000	0.000
484	C	484	HIS	0	0.025	0.020	64.493	0.000	0.000	0.000	0.000	0.000	0.000
485	C	485	PHE	0	0.017	0.009	64.054	0.000	0.000	0.000	0.000	0.000	0.000
486	C	486	LYS	1	0.971	0.985	68.773	0.014	0.014	0.000	0.000	0.000	0.000
487	C	487	ARG	1	0.977	0.999	70.977	0.014	0.014	0.000	0.000	0.000	0.000

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