FMO DATABASE

FMODB ID: JLYK9

Calculation Name: 2V3C-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V3C

Chain ID: C

ChEMBL ID:

UniProt ID: Q58440

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	403
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6266252.445532
FMO2-HF: Nuclear repulsion	6110187.845815
FMO2-HF: Total energy	-156064.599717
FMO2-MP2: Total energy	-156524.510957

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:2:MET)

Summations of interaction energy for fragment #1(C:2: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.
-40.302	-30.221	17.065	-8.74	-18.407	-0.04

Interaction energy analysis for fragmet #1(C:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.084 / q_NPA : -0.030

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	4	LYS	1	0.933	0.953	3.541	-2.718	-0.449	0.018	-1.111	-1.176	0.007
4	C	5	LEU	0	-0.004	0.014	2.348	-4.997	-3.269	1.700	-1.435	-1.993	0.010
5	C	6	GLY	0	0.093	0.031	3.891	-1.335	-1.082	0.004	-0.074	-0.183	0.000
6	C	7	GLU	-1	-0.879	-0.925	5.888	0.502	0.502	0.000	0.000	0.000	0.000
7	C	8	ASN	0	-0.105	-0.068	7.460	-0.341	-0.341	0.000	0.000	0.000	0.000
8	C	9	LEU	0	0.017	0.021	7.487	-0.196	-0.196	0.000	0.000	0.000	0.000
9	C	10	ASN	0	0.046	0.025	9.124	-0.072	-0.072	0.000	0.000	0.000	0.000
10	C	11	LYS	1	0.871	0.912	11.431	-0.596	-0.596	0.000	0.000	0.000	0.000
11	C	12	ALA	0	-0.070	-0.049	12.993	-0.040	-0.040	0.000	0.000	0.000	0.000
12	C	13	LEU	0	0.058	0.001	13.303	-0.033	-0.033	0.000	0.000	0.000	0.000
13	C	14	ASN	0	-0.004	0.008	15.330	-0.011	-0.011	0.000	0.000	0.000	0.000
14	C	15	LYS	1	0.786	0.893	17.172	-0.368	-0.368	0.000	0.000	0.000	0.000
15	C	16	LEU	0	-0.073	-0.020	18.560	-0.024	-0.024	0.000	0.000	0.000	0.000
16	C	17	LYS	1	0.977	1.000	21.096	-0.122	-0.122	0.000	0.000	0.000	0.000
17	C	18	ALA	0	0.033	-0.014	23.705	-0.013	-0.013	0.000	0.000	0.000	0.000
18	C	19	ALA	0	-0.064	-0.027	27.162	0.004	0.004	0.000	0.000	0.000	0.000
19	C	20	ALA	0	0.033	0.029	28.466	-0.006	-0.006	0.000	0.000	0.000	0.000
20	C	21	PHE	0	0.009	-0.003	28.453	0.013	0.013	0.000	0.000	0.000	0.000
21	C	22	VAL	0	-0.019	-0.010	24.897	0.002	0.002	0.000	0.000	0.000	0.000
22	C	23	ASP	-1	-0.655	-0.822	27.959	0.159	0.159	0.000	0.000	0.000	0.000
23	C	24	LYS	1	0.843	0.895	28.447	-0.193	-0.193	0.000	0.000	0.000	0.000
24	C	25	LYS	1	0.893	0.954	26.017	-0.205	-0.205	0.000	0.000	0.000	0.000
25	C	26	LEU	0	0.023	0.022	22.476	0.023	0.023	0.000	0.000	0.000	0.000
26	C	27	ILE	0	0.089	0.052	21.067	0.018	0.018	0.000	0.000	0.000	0.000
27	C	28	LYS	1	0.852	0.907	20.286	-0.286	-0.286	0.000	0.000	0.000	0.000
28	C	29	GLU	-1	-0.937	-0.956	19.898	0.362	0.362	0.000	0.000	0.000	0.000
29	C	30	VAL	0	0.032	0.030	16.084	0.030	0.030	0.000	0.000	0.000	0.000
30	C	31	ILE	0	0.062	0.037	15.755	0.075	0.075	0.000	0.000	0.000	0.000
31	C	32	LYS	1	0.904	0.954	15.356	-0.373	-0.373	0.000	0.000	0.000	0.000
32	C	33	ASP	-1	-0.826	-0.937	13.881	0.691	0.691	0.000	0.000	0.000	0.000
33	C	34	ILE	0	0.001	0.021	11.815	0.144	0.144	0.000	0.000	0.000	0.000
34	C	35	GLN	0	0.032	0.015	10.612	0.119	0.119	0.000	0.000	0.000	0.000
35	C	36	ARG	1	0.845	0.922	10.835	-0.705	-0.705	0.000	0.000	0.000	0.000
36	C	37	ALA	0	0.015	0.028	7.492	0.173	0.173	0.000	0.000	0.000	0.000
37	C	38	LEU	0	0.073	0.022	6.772	0.472	0.472	0.000	0.000	0.000	0.000
38	C	39	ILE	0	-0.041	-0.027	7.678	0.132	0.132	0.000	0.000	0.000	0.000
39	C	40	GLN	0	-0.014	0.005	8.331	-0.071	-0.071	0.000	0.000	0.000	0.000
40	C	41	ALA	0	-0.067	-0.010	3.551	0.012	0.202	0.005	-0.053	-0.142	0.000
41	C	42	ASP	-1	-0.851	-0.946	5.297	1.137	1.227	-0.001	-0.001	-0.088	0.000
42	C	43	VAL	0	0.053	0.063	7.196	0.172	0.172	0.000	0.000	0.000	0.000
43	C	44	ASN	0	-0.005	-0.002	9.639	-0.229	-0.229	0.000	0.000	0.000	0.000
44	C	45	VAL	0	0.082	0.052	13.378	-0.084	-0.084	0.000	0.000	0.000	0.000
45	C	46	LYS	1	0.968	0.984	14.829	-0.468	-0.468	0.000	0.000	0.000	0.000
46	C	47	LEU	0	-0.022	-0.021	13.238	-0.065	-0.065	0.000	0.000	0.000	0.000
47	C	48	VAL	0	0.036	0.010	11.634	-0.049	-0.049	0.000	0.000	0.000	0.000
48	C	49	LEU	0	-0.011	-0.010	14.349	-0.056	-0.056	0.000	0.000	0.000	0.000
49	C	50	LYS	1	0.890	0.964	17.870	-0.495	-0.495	0.000	0.000	0.000	0.000
50	C	51	MET	0	0.049	0.044	13.431	-0.008	-0.008	0.000	0.000	0.000	0.000
51	C	52	SER	0	-0.009	-0.040	16.594	-0.022	-0.022	0.000	0.000	0.000	0.000
52	C	53	LYS	1	0.926	0.957	17.978	-0.330	-0.330	0.000	0.000	0.000	0.000
53	C	54	GLU	-1	-0.884	-0.925	20.091	0.245	0.245	0.000	0.000	0.000	0.000
54	C	55	ILE	0	0.068	0.035	16.480	-0.018	-0.018	0.000	0.000	0.000	0.000
55	C	56	GLU	-1	-0.849	-0.908	21.099	0.277	0.277	0.000	0.000	0.000	0.000
56	C	57	ARG	1	0.813	0.900	23.910	-0.249	-0.249	0.000	0.000	0.000	0.000
57	C	58	ARG	1	0.918	0.912	21.245	-0.236	-0.236	0.000	0.000	0.000	0.000
58	C	59	ALA	0	0.049	0.011	23.117	-0.018	-0.018	0.000	0.000	0.000	0.000
59	C	60	LEU	0	-0.122	-0.064	24.523	-0.005	-0.005	0.000	0.000	0.000	0.000
60	C	61	GLU	-1	-0.983	-1.015	27.417	0.171	0.171	0.000	0.000	0.000	0.000
61	C	62	GLU	-1	-0.870	-0.903	28.198	0.134	0.134	0.000	0.000	0.000	0.000
62	C	63	LYS	1	0.837	0.952	27.364	-0.145	-0.145	0.000	0.000	0.000	0.000
63	C	64	THR	0	0.043	-0.013	29.018	-0.009	-0.009	0.000	0.000	0.000	0.000
64	C	65	PRO	0	-0.128	-0.061	29.538	0.004	0.004	0.000	0.000	0.000	0.000
65	C	66	LYS	1	0.985	1.006	29.893	-0.069	-0.069	0.000	0.000	0.000	0.000
66	C	67	GLY	0	0.066	0.031	29.183	0.010	0.010	0.000	0.000	0.000	0.000
67	C	68	LEU	0	0.057	0.041	24.619	-0.001	-0.001	0.000	0.000	0.000	0.000
68	C	69	SER	0	-0.036	-0.047	27.300	0.001	0.001	0.000	0.000	0.000	0.000
69	C	70	LYN	0	0.035	0.014	26.574	0.012	0.012	0.000	0.000	0.000	0.000
70	C	71	LYS	1	0.847	0.919	23.085	-0.028	-0.028	0.000	0.000	0.000	0.000
71	C	72	GLU	-1	-0.782	-0.882	22.468	0.040	0.040	0.000	0.000	0.000	0.000
72	C	73	HIS	0	0.075	0.040	22.186	0.020	0.020	0.000	0.000	0.000	0.000
73	C	74	ILE	0	-0.018	0.026	19.751	0.013	0.013	0.000	0.000	0.000	0.000
74	C	75	ILE	0	-0.036	-0.008	17.529	0.044	0.044	0.000	0.000	0.000	0.000
75	C	76	LYS	1	0.979	0.978	17.964	-0.127	-0.127	0.000	0.000	0.000	0.000
76	C	77	ILE	0	-0.086	-0.037	19.101	0.019	0.019	0.000	0.000	0.000	0.000
77	C	78	VAL	0	0.008	-0.007	14.118	0.036	0.036	0.000	0.000	0.000	0.000
78	C	79	TYR	0	0.036	0.030	13.480	0.096	0.096	0.000	0.000	0.000	0.000
79	C	80	GLU	-1	-0.882	-0.948	15.416	0.176	0.176	0.000	0.000	0.000	0.000
80	C	81	GLU	-1	-0.866	-0.903	16.983	0.352	0.352	0.000	0.000	0.000	0.000
81	C	82	LEU	0	-0.022	-0.038	9.414	0.076	0.076	0.000	0.000	0.000	0.000
82	C	83	VAL	0	-0.006	-0.014	12.415	0.112	0.112	0.000	0.000	0.000	0.000
83	C	84	LYS	1	0.886	0.938	13.368	-0.260	-0.260	0.000	0.000	0.000	0.000
84	C	85	LEU	0	-0.105	-0.031	10.473	0.059	0.059	0.000	0.000	0.000	0.000
85	C	86	LEU	0	-0.058	-0.038	7.486	0.124	0.124	0.000	0.000	0.000	0.000
86	C	87	GLY	0	0.038	0.007	11.021	0.026	0.026	0.000	0.000	0.000	0.000
87	C	88	GLU	-1	-0.946	-0.969	13.683	0.237	0.237	0.000	0.000	0.000	0.000
88	C	89	GLU	-1	-0.904	-0.974	16.297	0.060	0.060	0.000	0.000	0.000	0.000
89	C	90	ALA	0	0.010	0.013	16.798	0.005	0.005	0.000	0.000	0.000	0.000
90	C	91	LYN	0	-0.058	-0.020	14.637	0.017	0.017	0.000	0.000	0.000	0.000
91	C	92	LYS	1	0.833	0.925	16.474	-0.079	-0.079	0.000	0.000	0.000	0.000
92	C	93	LEU	0	-0.054	-0.044	18.000	-0.002	-0.002	0.000	0.000	0.000	0.000
93	C	94	GLU	-1	-0.808	-0.870	19.976	0.028	0.028	0.000	0.000	0.000	0.000
94	C	95	LEU	0	0.008	-0.014	22.247	-0.014	-0.014	0.000	0.000	0.000	0.000
95	C	96	ASN	0	-0.015	-0.030	25.381	0.001	0.001	0.000	0.000	0.000	0.000
96	C	97	PRO	0	-0.044	0.001	29.069	-0.004	-0.004	0.000	0.000	0.000	0.000
97	C	98	LYS	1	0.894	0.952	31.928	0.014	0.014	0.000	0.000	0.000	0.000
98	C	99	LYS	1	0.857	0.914	32.846	0.066	0.066	0.000	0.000	0.000	0.000
99	C	100	GLN	0	0.004	0.001	31.824	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	101	ASN	0	-0.006	-0.005	27.147	0.003	0.003	0.000	0.000	0.000	0.000
101	C	102	VAL	0	-0.069	-0.038	27.937	-0.007	-0.007	0.000	0.000	0.000	0.000
102	C	103	ILE	0	0.045	0.039	21.270	0.009	0.009	0.000	0.000	0.000	0.000
103	C	104	LEU	0	0.018	-0.005	23.917	-0.010	-0.010	0.000	0.000	0.000	0.000
104	C	105	LEU	0	-0.025	0.015	18.482	0.019	0.019	0.000	0.000	0.000	0.000
105	C	106	VAL	0	0.061	0.002	20.117	-0.003	-0.003	0.000	0.000	0.000	0.000
106	C	107	GLY	0	0.054	-0.004	17.761	0.022	0.022	0.000	0.000	0.000	0.000
107	C	108	ILE	0	-0.013	0.021	16.925	-0.040	-0.040	0.000	0.000	0.000	0.000
108	C	109	GLN	0	0.036	0.032	17.574	-0.021	-0.021	0.000	0.000	0.000	0.000
109	C	110	GLY	0	-0.058	-0.051	16.192	0.029	0.029	0.000	0.000	0.000	0.000
110	C	111	SER	0	0.071	0.047	13.244	-0.039	-0.039	0.000	0.000	0.000	0.000
111	C	112	GLY	0	-0.029	-0.027	13.616	-0.097	-0.097	0.000	0.000	0.000	0.000
112	C	113	LYN	0	-0.008	-0.004	14.433	-0.036	-0.036	0.000	0.000	0.000	0.000
113	C	114	THR	0	0.084	0.039	17.488	-0.012	-0.012	0.000	0.000	0.000	0.000
114	C	115	THR	0	0.010	0.000	15.985	-0.016	-0.016	0.000	0.000	0.000	0.000
115	C	116	THR	0	-0.089	-0.056	13.795	-0.086	-0.086	0.000	0.000	0.000	0.000
116	C	117	ALA	0	0.066	0.058	16.085	0.009	0.009	0.000	0.000	0.000	0.000
117	C	118	ALA	0	0.026	0.002	19.560	-0.005	-0.005	0.000	0.000	0.000	0.000
118	C	119	LYS	1	0.852	0.916	12.239	0.445	0.445	0.000	0.000	0.000	0.000
119	C	120	LEU	0	0.079	0.055	16.976	-0.014	-0.014	0.000	0.000	0.000	0.000
120	C	121	ALA	0	0.077	0.033	18.070	0.006	0.006	0.000	0.000	0.000	0.000
121	C	122	ARG	1	0.762	0.878	18.299	0.453	0.453	0.000	0.000	0.000	0.000
122	C	123	TYR	0	0.025	0.010	16.498	-0.050	-0.050	0.000	0.000	0.000	0.000
123	C	124	ILE	0	0.034	-0.007	18.875	0.001	0.001	0.000	0.000	0.000	0.000
124	C	125	GLN	0	0.006	0.015	22.046	-0.016	-0.016	0.000	0.000	0.000	0.000
125	C	126	LYS	1	0.932	0.955	17.333	0.462	0.462	0.000	0.000	0.000	0.000
126	C	127	ARG	1	0.917	0.982	18.377	0.184	0.184	0.000	0.000	0.000	0.000
127	C	128	GLY	0	0.001	0.021	23.061	0.014	0.014	0.000	0.000	0.000	0.000
128	C	129	LEU	0	-0.063	-0.032	25.613	0.019	0.019	0.000	0.000	0.000	0.000
129	C	130	LYS	1	0.926	0.957	26.931	0.103	0.103	0.000	0.000	0.000	0.000
130	C	131	PRO	0	0.003	0.020	24.250	0.015	0.015	0.000	0.000	0.000	0.000
131	C	132	ALA	0	-0.013	-0.008	26.818	-0.010	-0.010	0.000	0.000	0.000	0.000
132	C	133	LEU	0	0.000	0.002	22.899	0.004	0.004	0.000	0.000	0.000	0.000
133	C	134	ILE	0	-0.010	-0.026	26.879	-0.002	-0.002	0.000	0.000	0.000	0.000
134	C	135	ALA	0	0.010	0.011	27.214	0.007	0.007	0.000	0.000	0.000	0.000
135	C	136	ALA	0	-0.002	0.010	27.905	0.003	0.003	0.000	0.000	0.000	0.000
136	C	137	ASP	-1	-0.824	-0.921	25.628	-0.016	-0.016	0.000	0.000	0.000	0.000
137	C	138	THR	0	-0.045	-0.002	28.637	-0.009	-0.009	0.000	0.000	0.000	0.000
138	C	139	TYR	0	-0.034	-0.021	23.587	-0.016	-0.016	0.000	0.000	0.000	0.000
139	C	140	ARG	1	0.854	0.908	20.119	0.189	0.189	0.000	0.000	0.000	0.000
140	C	141	PRO	0	0.113	0.055	27.061	-0.015	-0.015	0.000	0.000	0.000	0.000
141	C	142	ALA	0	0.060	0.015	24.766	-0.005	-0.005	0.000	0.000	0.000	0.000
142	C	143	ALA	0	-0.083	-0.047	23.665	-0.021	-0.021	0.000	0.000	0.000	0.000
143	C	144	TYR	0	0.036	0.016	24.699	-0.015	-0.015	0.000	0.000	0.000	0.000
144	C	145	GLU	-1	-0.970	-0.971	26.395	-0.181	-0.181	0.000	0.000	0.000	0.000
145	C	146	GLN	0	-0.007	0.012	20.412	-0.016	-0.016	0.000	0.000	0.000	0.000
146	C	147	LEU	0	0.057	0.027	22.029	-0.018	-0.018	0.000	0.000	0.000	0.000
147	C	148	LYS	1	0.864	0.936	24.219	0.138	0.138	0.000	0.000	0.000	0.000
148	C	149	GLN	0	0.036	-0.010	25.201	-0.008	-0.008	0.000	0.000	0.000	0.000
149	C	150	LEU	0	0.005	-0.007	20.008	-0.015	-0.015	0.000	0.000	0.000	0.000
150	C	151	ALA	0	-0.027	-0.022	23.843	-0.007	-0.007	0.000	0.000	0.000	0.000
151	C	152	GLU	-1	-0.754	-0.846	25.979	-0.154	-0.154	0.000	0.000	0.000	0.000
152	C	153	LYS	1	0.806	0.921	22.166	0.376	0.376	0.000	0.000	0.000	0.000
153	C	154	ILE	0	-0.109	-0.054	22.425	-0.011	-0.011	0.000	0.000	0.000	0.000
154	C	155	HIS	0	0.007	-0.004	26.024	0.021	0.021	0.000	0.000	0.000	0.000
155	C	156	VAL	0	-0.022	-0.007	24.557	0.013	0.013	0.000	0.000	0.000	0.000
156	C	157	PRO	0	0.036	0.028	27.777	-0.001	-0.001	0.000	0.000	0.000	0.000
157	C	158	ILE	0	-0.017	-0.031	27.068	0.000	0.000	0.000	0.000	0.000	0.000
158	C	159	TYR	0	-0.040	-0.021	30.132	0.000	0.000	0.000	0.000	0.000	0.000
159	C	160	GLY	0	0.016	0.008	31.435	0.002	0.002	0.000	0.000	0.000	0.000
160	C	161	ASP	-1	-0.880	-0.913	32.130	-0.055	-0.055	0.000	0.000	0.000	0.000
161	C	162	GLU	-1	-0.902	-0.937	33.132	-0.076	-0.076	0.000	0.000	0.000	0.000
162	C	163	THR	0	-0.015	-0.041	35.145	0.000	0.000	0.000	0.000	0.000	0.000
163	C	164	ARG	1	0.877	0.957	37.995	0.051	0.051	0.000	0.000	0.000	0.000
164	C	165	THR	0	-0.010	-0.013	33.454	-0.003	-0.003	0.000	0.000	0.000	0.000
165	C	166	LYS	1	0.898	0.939	35.416	0.016	0.016	0.000	0.000	0.000	0.000
166	C	167	SER	0	0.078	0.034	32.485	-0.001	-0.001	0.000	0.000	0.000	0.000
167	C	168	PRO	0	0.016	0.011	34.132	-0.003	-0.003	0.000	0.000	0.000	0.000
168	C	169	VAL	0	0.002	-0.046	36.060	0.001	0.001	0.000	0.000	0.000	0.000
169	C	170	ASP	-1	-0.951	-0.942	34.778	-0.034	-0.034	0.000	0.000	0.000	0.000
170	C	171	ILE	0	0.109	0.055	31.045	-0.004	-0.004	0.000	0.000	0.000	0.000
171	C	172	VAL	0	-0.063	-0.019	33.975	-0.001	-0.001	0.000	0.000	0.000	0.000
172	C	173	LYS	1	0.899	0.951	36.988	0.027	0.027	0.000	0.000	0.000	0.000
173	C	174	GLU	-1	-0.762	-0.908	32.972	-0.046	-0.046	0.000	0.000	0.000	0.000
174	C	175	GLY	0	0.026	0.032	34.080	-0.004	-0.004	0.000	0.000	0.000	0.000
175	C	176	MET	0	-0.110	-0.060	34.982	-0.002	-0.002	0.000	0.000	0.000	0.000
176	C	177	GLU	-1	-0.840	-0.889	36.041	-0.070	-0.070	0.000	0.000	0.000	0.000
177	C	178	LYS	1	0.784	0.879	31.432	0.075	0.075	0.000	0.000	0.000	0.000
178	C	179	PHE	0	0.072	0.031	34.393	0.002	0.002	0.000	0.000	0.000	0.000
179	C	180	LYS	1	0.933	0.955	36.232	0.054	0.054	0.000	0.000	0.000	0.000
180	C	181	LYS	1	0.834	0.907	33.136	0.097	0.097	0.000	0.000	0.000	0.000
181	C	182	ALA	0	-0.008	0.009	31.534	-0.006	-0.006	0.000	0.000	0.000	0.000
182	C	183	ASP	-1	-0.779	-0.874	29.573	-0.076	-0.076	0.000	0.000	0.000	0.000
183	C	184	VAL	0	0.006	-0.005	24.865	0.010	0.010	0.000	0.000	0.000	0.000
184	C	185	LEU	0	-0.003	0.007	27.783	-0.013	-0.013	0.000	0.000	0.000	0.000
185	C	186	ILE	0	-0.007	-0.004	21.534	0.010	0.010	0.000	0.000	0.000	0.000
186	C	187	ILE	0	0.020	0.001	24.942	-0.011	-0.011	0.000	0.000	0.000	0.000
187	C	188	ASP	-1	-0.847	-0.930	22.771	-0.069	-0.069	0.000	0.000	0.000	0.000
188	C	189	THR	0	0.039	0.007	24.491	0.001	0.001	0.000	0.000	0.000	0.000
189	C	190	ALA	0	-0.050	-0.016	21.897	0.010	0.010	0.000	0.000	0.000	0.000
190	C	191	GLY	0	0.048	0.060	23.848	-0.013	-0.013	0.000	0.000	0.000	0.000
191	C	192	ARG	1	0.878	0.941	23.224	0.027	0.027	0.000	0.000	0.000	0.000
192	C	193	HIS	0	0.009	0.018	22.991	0.004	0.004	0.000	0.000	0.000	0.000
193	C	194	LYS	1	0.900	0.941	16.195	-0.098	-0.098	0.000	0.000	0.000	0.000
194	C	195	GLU	-1	-0.951	-0.986	20.390	0.182	0.182	0.000	0.000	0.000	0.000
195	C	196	GLH	0	-0.002	-0.018	19.302	-0.004	-0.004	0.000	0.000	0.000	0.000
196	C	197	LYS	1	1.009	0.995	22.472	-0.173	-0.173	0.000	0.000	0.000	0.000
197	C	198	GLY	0	0.041	0.022	26.123	-0.009	-0.009	0.000	0.000	0.000	0.000
198	C	199	LEU	0	-0.013	-0.004	20.625	-0.007	-0.007	0.000	0.000	0.000	0.000
199	C	200	LEU	0	-0.043	-0.050	22.575	-0.007	-0.007	0.000	0.000	0.000	0.000
200	C	201	GLU	-1	-0.926	-0.944	26.270	0.085	0.085	0.000	0.000	0.000	0.000
201	C	202	GLU	-1	-0.848	-0.926	27.373	0.029	0.029	0.000	0.000	0.000	0.000
202	C	203	MET	0	-0.021	0.011	24.923	-0.004	-0.004	0.000	0.000	0.000	0.000
203	C	204	LYS	1	0.907	0.917	28.109	-0.055	-0.055	0.000	0.000	0.000	0.000
204	C	205	GLN	0	0.011	0.022	31.015	-0.010	-0.010	0.000	0.000	0.000	0.000
205	C	206	ILE	0	0.013	-0.003	29.098	-0.005	-0.005	0.000	0.000	0.000	0.000
206	C	207	LYS	1	0.887	0.949	28.442	-0.101	-0.101	0.000	0.000	0.000	0.000
207	C	208	GLU	-1	-0.859	-0.913	31.558	0.054	0.054	0.000	0.000	0.000	0.000
208	C	209	ILE	0	-0.040	-0.004	33.543	-0.004	-0.004	0.000	0.000	0.000	0.000
209	C	210	THR	0	-0.027	-0.015	31.421	-0.010	-0.010	0.000	0.000	0.000	0.000
210	C	211	ASN	0	-0.027	-0.011	32.887	0.003	0.003	0.000	0.000	0.000	0.000
211	C	212	PRO	0	-0.041	-0.024	27.236	-0.003	-0.003	0.000	0.000	0.000	0.000
212	C	213	ASP	-1	-0.813	-0.897	26.051	0.008	0.008	0.000	0.000	0.000	0.000
213	C	214	GLU	-1	-0.766	-0.855	20.685	0.113	0.113	0.000	0.000	0.000	0.000
214	C	215	ILE	0	-0.059	-0.030	22.449	-0.014	-0.014	0.000	0.000	0.000	0.000
215	C	216	ILE	0	0.023	0.001	16.842	0.016	0.016	0.000	0.000	0.000	0.000
216	C	217	LEU	0	-0.020	-0.008	16.408	-0.010	-0.010	0.000	0.000	0.000	0.000
217	C	218	VAL	0	-0.025	-0.030	13.798	0.058	0.058	0.000	0.000	0.000	0.000
218	C	219	ILE	0	-0.031	0.007	11.647	0.003	0.003	0.000	0.000	0.000	0.000
219	C	220	ASP	-1	-0.821	-0.945	9.780	0.102	0.102	0.000	0.000	0.000	0.000
220	C	221	GLY	0	0.097	0.054	5.707	0.186	0.186	0.000	0.000	0.000	0.000
221	C	222	THR	0	0.091	0.042	6.195	-0.102	-0.102	0.000	0.000	0.000	0.000
222	C	223	ILE	0	-0.139	-0.062	6.983	-0.033	-0.033	0.000	0.000	0.000	0.000
223	C	224	GLY	0	-0.034	-0.030	7.088	-0.022	-0.022	0.000	0.000	0.000	0.000
224	C	225	GLN	0	-0.008	-0.023	8.072	-0.057	-0.057	0.000	0.000	0.000	0.000
225	C	226	GLN	0	-0.026	-0.015	10.733	-0.136	-0.136	0.000	0.000	0.000	0.000
226	C	227	ALA	0	0.029	0.010	10.415	-0.124	-0.124	0.000	0.000	0.000	0.000
227	C	228	GLY	0	0.073	0.024	12.475	-0.096	-0.096	0.000	0.000	0.000	0.000
228	C	229	ILE	0	-0.059	-0.034	14.609	-0.087	-0.087	0.000	0.000	0.000	0.000
229	C	230	GLN	0	0.008	0.005	15.063	-0.090	-0.090	0.000	0.000	0.000	0.000
230	C	231	ALA	0	0.048	0.042	15.147	-0.061	-0.061	0.000	0.000	0.000	0.000
231	C	232	LYS	1	0.890	0.945	17.171	-0.581	-0.581	0.000	0.000	0.000	0.000
232	C	233	ALA	0	-0.050	-0.003	20.398	-0.037	-0.037	0.000	0.000	0.000	0.000
233	C	234	PHE	0	0.051	0.030	19.091	-0.027	-0.027	0.000	0.000	0.000	0.000
234	C	235	LYS	1	0.927	0.934	20.925	-0.270	-0.270	0.000	0.000	0.000	0.000
235	C	236	GLU	-1	-0.968	-0.978	22.556	0.222	0.222	0.000	0.000	0.000	0.000
236	C	237	ALA	0	-0.027	-0.009	25.094	-0.018	-0.018	0.000	0.000	0.000	0.000
237	C	238	VAL	0	-0.071	-0.012	22.681	-0.025	-0.025	0.000	0.000	0.000	0.000
238	C	239	GLY	0	-0.001	-0.002	25.713	0.012	0.012	0.000	0.000	0.000	0.000
239	C	240	GLU	-1	-0.995	-1.009	24.409	0.140	0.140	0.000	0.000	0.000	0.000
240	C	241	ILE	0	0.029	0.023	24.355	0.000	0.000	0.000	0.000	0.000	0.000
241	C	242	GLY	0	-0.015	-0.010	21.583	-0.014	-0.014	0.000	0.000	0.000	0.000
242	C	243	SER	0	-0.017	-0.036	17.429	0.017	0.017	0.000	0.000	0.000	0.000
243	C	244	ILE	0	-0.022	-0.023	12.390	-0.006	-0.006	0.000	0.000	0.000	0.000
244	C	245	ILE	0	-0.006	0.011	11.771	-0.040	-0.040	0.000	0.000	0.000	0.000
245	C	246	VAL	0	-0.007	0.010	7.269	0.017	0.017	0.000	0.000	0.000	0.000
246	C	247	THR	0	0.004	-0.017	8.006	-0.152	-0.152	0.000	0.000	0.000	0.000
247	C	248	LYS	1	0.885	0.937	6.726	0.944	0.944	0.000	0.000	0.000	0.000
248	C	249	LEU	0	-0.008	-0.009	2.185	-0.207	-0.086	4.404	-1.055	-3.470	0.000
249	C	250	ASP	-1	-0.852	-0.914	2.364	-13.118	-12.349	2.453	-0.891	-2.332	-0.020
250	C	251	GLY	0	-0.017	0.011	4.214	0.732	0.864	-0.001	-0.009	-0.121	0.000
251	C	252	SER	0	-0.059	-0.063	3.368	0.847	1.482	0.014	-0.190	-0.458	0.000
252	C	253	ALA	0	-0.037	0.006	2.421	-4.407	-4.364	4.777	-1.810	-3.010	-0.021
253	C	254	LYS	1	0.898	0.943	2.327	-5.237	-3.214	1.628	-1.552	-2.100	-0.021
254	C	255	GLY	0	0.078	0.021	3.252	-2.508	-1.680	0.203	-0.348	-0.682	0.000
255	C	256	GLY	0	0.063	0.047	3.069	0.276	0.831	1.331	-0.387	-1.499	0.002
256	C	257	GLY	0	0.024	-0.014	4.216	-2.103	-2.354	0.043	0.326	-0.119	0.002
257	C	258	ALA	0	-0.060	-0.029	6.229	-0.729	-0.729	0.000	0.000	0.000	0.000
258	C	259	LEU	0	0.033	0.019	5.029	-0.583	-0.583	0.000	0.000	0.000	0.000
259	C	260	SER	0	0.032	0.001	8.443	-0.595	-0.595	0.000	0.000	0.000	0.000
260	C	261	ALA	0	-0.027	-0.010	10.484	-0.281	-0.281	0.000	0.000	0.000	0.000
261	C	262	VAL	0	-0.022	-0.035	11.272	-0.198	-0.198	0.000	0.000	0.000	0.000
262	C	263	ALA	0	0.018	0.036	12.233	-0.134	-0.134	0.000	0.000	0.000	0.000
263	C	264	GLU	-1	-0.934	-0.943	13.925	0.526	0.526	0.000	0.000	0.000	0.000
264	C	265	THR	0	-0.137	-0.061	16.250	-0.116	-0.116	0.000	0.000	0.000	0.000
265	C	266	LYS	1	1.025	0.992	17.416	-0.236	-0.236	0.000	0.000	0.000	0.000
266	C	267	ALA	0	-0.028	-0.012	17.455	-0.016	-0.016	0.000	0.000	0.000	0.000
267	C	268	PRO	0	0.067	0.041	16.562	0.068	0.068	0.000	0.000	0.000	0.000
268	C	269	ILE	0	-0.017	0.006	9.941	0.006	0.006	0.000	0.000	0.000	0.000
269	C	270	LYS	1	0.835	0.898	13.382	-0.152	-0.152	0.000	0.000	0.000	0.000
270	C	271	PHE	0	-0.030	-0.022	11.614	-0.111	-0.111	0.000	0.000	0.000	0.000
271	C	272	ILE	0	0.009	-0.001	5.508	0.273	0.273	0.000	0.000	0.000	0.000
272	C	273	GLY	0	-0.030	-0.017	7.098	-0.212	-0.212	0.000	0.000	0.000	0.000
273	C	274	ILE	0	-0.040	-0.018	5.455	-0.094	-0.094	0.000	0.000	0.000	0.000
274	C	275	GLY	0	0.106	0.056	6.615	-0.651	-0.651	0.000	0.000	0.000	0.000
275	C	276	GLU	-1	-0.972	-0.982	9.316	-1.190	-1.190	0.000	0.000	0.000	0.000
276	C	277	GLY	0	-0.043	-0.013	12.952	0.172	0.172	0.000	0.000	0.000	0.000
277	C	278	ILE	0	-0.056	-0.050	13.990	-0.061	-0.061	0.000	0.000	0.000	0.000
278	C	279	ASP	-1	-0.887	-0.921	15.087	-0.580	-0.580	0.000	0.000	0.000	0.000
279	C	280	ASP	-1	-0.841	-0.915	9.760	-1.740	-1.740	0.000	0.000	0.000	0.000
280	C	281	LEU	0	-0.056	-0.042	10.115	-0.112	-0.112	0.000	0.000	0.000	0.000
281	C	282	GLU	-1	-0.841	-0.907	9.542	-0.830	-0.830	0.000	0.000	0.000	0.000
282	C	283	PRO	0	0.001	-0.017	10.498	0.009	0.009	0.000	0.000	0.000	0.000
283	C	284	PHE	0	-0.040	-0.003	6.919	-0.033	-0.033	0.000	0.000	0.000	0.000
284	C	285	ASP	-1	-0.768	-0.907	10.632	-0.145	-0.145	0.000	0.000	0.000	0.000
285	C	286	PRO	0	0.008	0.001	10.600	-0.119	-0.119	0.000	0.000	0.000	0.000
286	C	287	LYS	1	1.025	1.007	10.779	-0.248	-0.248	0.000	0.000	0.000	0.000
287	C	288	LYS	1	0.877	0.951	11.065	0.408	0.408	0.000	0.000	0.000	0.000
288	C	289	PHE	0	0.006	0.002	2.471	-0.853	-0.258	0.488	-0.138	-0.946	0.001
289	C	290	ILE	0	-0.025	-0.024	7.322	-0.255	-0.255	0.000	0.000	0.000	0.000
290	C	291	SER	0	0.030	0.034	9.598	-0.090	-0.090	0.000	0.000	0.000	0.000
291	C	292	ARG	1	0.849	0.909	6.933	1.975	1.975	0.000	0.000	0.000	0.000
292	C	293	LEU	0	-0.057	-0.016	4.586	-0.176	-0.075	-0.001	-0.012	-0.088	0.000
293	C	294	LEU	0	-0.114	-0.062	7.534	0.142	0.142	0.000	0.000	0.000	0.000
294	C	295	GLY	0	0.061	0.045	10.508	0.068	0.068	0.000	0.000	0.000	0.000
295	C	296	MET	0	-0.094	-0.060	12.181	0.092	0.092	0.000	0.000	0.000	0.000
296	C	297	GLY	0	0.003	0.000	15.583	-0.059	-0.059	0.000	0.000	0.000	0.000
297	C	298	ASP	-1	-0.889	-0.955	15.057	-0.220	-0.220	0.000	0.000	0.000	0.000
298	C	299	LEU	0	0.002	0.026	15.188	0.043	0.043	0.000	0.000	0.000	0.000
299	C	300	GLU	-1	-0.878	-0.940	18.140	-0.072	-0.072	0.000	0.000	0.000	0.000
300	C	301	SER	0	-0.098	-0.050	19.188	0.000	0.000	0.000	0.000	0.000	0.000
301	C	302	LEU	0	-0.074	-0.063	21.436	0.021	0.021	0.000	0.000	0.000	0.000
302	C	303	LEU	0	0.064	0.035	23.461	0.017	0.017	0.000	0.000	0.000	0.000
303	C	304	GLU	-1	-0.843	-0.891	26.574	-0.057	-0.057	0.000	0.000	0.000	0.000
304	C	305	LYS	1	0.790	0.870	28.371	-0.005	-0.005	0.000	0.000	0.000	0.000
305	C	306	ALA	0	0.011	-0.033	26.994	0.009	0.009	0.000	0.000	0.000	0.000
306	C	307	GLU	-1	-0.909	-0.927	28.396	0.025	0.025	0.000	0.000	0.000	0.000
307	C	308	ASP	-1	-0.895	-0.922	30.713	0.011	0.011	0.000	0.000	0.000	0.000
308	C	309	MET	0	-0.090	-0.002	29.851	0.004	0.004	0.000	0.000	0.000	0.000
309	C	310	VAL	0	0.067	0.031	33.067	0.008	0.008	0.000	0.000	0.000	0.000
310	C	311	ASP	-1	-0.850	-0.930	35.540	0.049	0.049	0.000	0.000	0.000	0.000
311	C	312	GLU	-1	-0.866	-0.937	37.859	0.052	0.052	0.000	0.000	0.000	0.000
312	C	313	LYS	1	0.858	0.933	40.475	-0.038	-0.038	0.000	0.000	0.000	0.000
313	C	314	THR	0	-0.073	-0.043	39.623	-0.003	-0.003	0.000	0.000	0.000	0.000
314	C	315	GLH	0	0.041	0.000	37.793	-0.004	-0.004	0.000	0.000	0.000	0.000
315	C	316	GLU	-1	-0.818	-0.877	41.070	0.027	0.027	0.000	0.000	0.000	0.000
316	C	317	SER	0	-0.119	-0.086	44.054	-0.003	-0.003	0.000	0.000	0.000	0.000
317	C	318	ILE	0	0.023	0.023	40.208	-0.002	-0.002	0.000	0.000	0.000	0.000
318	C	319	ASP	-1	-0.901	-0.985	44.118	0.001	0.001	0.000	0.000	0.000	0.000
319	C	320	ALA	0	-0.009	0.014	45.894	-0.001	-0.001	0.000	0.000	0.000	0.000
320	C	321	ILE	0	-0.073	-0.031	48.250	-0.001	-0.001	0.000	0.000	0.000	0.000
321	C	322	MET	0	-0.101	-0.021	42.276	-0.003	-0.003	0.000	0.000	0.000	0.000
322	C	323	ARG	1	0.957	0.993	47.873	0.002	0.002	0.000	0.000	0.000	0.000
323	C	324	GLY	0	-0.028	-0.018	49.550	-0.001	-0.001	0.000	0.000	0.000	0.000
324	C	325	LYN	0	0.059	0.031	46.593	-0.001	-0.001	0.000	0.000	0.000	0.000
325	C	326	PHE	0	0.026	0.010	39.427	-0.003	-0.003	0.000	0.000	0.000	0.000
326	C	327	THR	0	0.004	0.012	41.741	0.002	0.002	0.000	0.000	0.000	0.000
327	C	328	LEU	0	-0.048	-0.026	36.171	0.000	0.000	0.000	0.000	0.000	0.000
328	C	329	ASN	0	-0.008	-0.031	40.188	0.002	0.002	0.000	0.000	0.000	0.000
329	C	330	GLU	-1	-0.807	-0.884	42.924	-0.008	-0.008	0.000	0.000	0.000	0.000
330	C	331	LEU	0	-0.085	-0.040	36.530	0.002	0.002	0.000	0.000	0.000	0.000
331	C	332	MET	0	0.008	0.007	39.975	0.002	0.002	0.000	0.000	0.000	0.000
332	C	333	THR	0	0.059	0.041	41.150	0.002	0.002	0.000	0.000	0.000	0.000
333	C	334	GLN	0	-0.099	-0.090	42.367	0.004	0.004	0.000	0.000	0.000	0.000
334	C	335	LEU	0	-0.096	-0.052	36.936	0.002	0.002	0.000	0.000	0.000	0.000
335	C	336	GLU	-1	-0.802	-0.902	41.144	0.031	0.031	0.000	0.000	0.000	0.000
336	C	337	ALA	0	-0.043	0.007	43.980	0.000	0.000	0.000	0.000	0.000	0.000
337	C	338	ILE	0	-0.115	-0.052	40.966	0.001	0.001	0.000	0.000	0.000	0.000
338	C	339	GLU	-1	-0.884	-0.958	39.766	0.028	0.028	0.000	0.000	0.000	0.000
339	C	340	ASN	0	-0.038	-0.026	42.170	0.001	0.001	0.000	0.000	0.000	0.000
340	C	341	MET	0	-0.042	-0.003	45.741	-0.002	-0.002	0.000	0.000	0.000	0.000
341	C	365	LEU	0	-0.032	-0.028	48.462	0.000	0.000	0.000	0.000	0.000	0.000
342	C	366	THR	0	0.052	0.025	49.700	0.001	0.001	0.000	0.000	0.000	0.000
343	C	367	GLU	-1	-0.645	-0.836	46.053	0.013	0.013	0.000	0.000	0.000	0.000
344	C	368	ALA	0	-0.032	-0.001	45.332	-0.002	-0.002	0.000	0.000	0.000	0.000
345	C	369	LYS	1	0.795	0.896	45.769	0.002	0.002	0.000	0.000	0.000	0.000
346	C	370	ILE	0	0.016	0.011	43.609	-0.003	-0.003	0.000	0.000	0.000	0.000
347	C	371	LYS	1	0.932	0.971	36.781	-0.014	-0.014	0.000	0.000	0.000	0.000
348	C	372	LYS	1	0.845	0.918	41.227	0.009	0.009	0.000	0.000	0.000	0.000
349	C	373	TYR	0	0.056	0.024	42.367	-0.004	-0.004	0.000	0.000	0.000	0.000
350	C	374	LYS	1	1.023	1.029	35.838	-0.012	-0.012	0.000	0.000	0.000	0.000
351	C	375	VAL	0	-0.092	-0.049	37.564	-0.003	-0.003	0.000	0.000	0.000	0.000
352	C	376	ILE	0	-0.029	-0.016	38.096	-0.005	-0.005	0.000	0.000	0.000	0.000
353	C	377	ILE	0	0.123	0.044	38.836	-0.006	-0.006	0.000	0.000	0.000	0.000
354	C	378	SER	0	-0.075	-0.012	33.976	-0.004	-0.004	0.000	0.000	0.000	0.000
355	C	379	SER	0	-0.028	-0.019	34.402	-0.005	-0.005	0.000	0.000	0.000	0.000
356	C	380	MET	0	-0.072	-0.022	35.855	-0.008	-0.008	0.000	0.000	0.000	0.000
357	C	381	THR	0	-0.007	-0.028	34.152	-0.002	-0.002	0.000	0.000	0.000	0.000
358	C	382	LYS	1	0.964	0.965	29.960	0.079	0.079	0.000	0.000	0.000	0.000
359	C	383	GLU	-1	-0.829	-0.884	36.029	-0.072	-0.072	0.000	0.000	0.000	0.000
360	C	384	GLU	-1	-0.754	-0.856	38.421	-0.064	-0.064	0.000	0.000	0.000	0.000
361	C	385	ARG	1	0.843	0.903	33.208	0.050	0.050	0.000	0.000	0.000	0.000
362	C	386	GLU	-1	-0.851	-0.950	39.428	-0.031	-0.031	0.000	0.000	0.000	0.000
363	C	387	ASN	0	-0.076	-0.041	41.261	-0.001	-0.001	0.000	0.000	0.000	0.000
364	C	388	PRO	0	0.069	0.070	44.034	-0.004	-0.004	0.000	0.000	0.000	0.000
365	C	389	LYS	1	0.979	0.974	45.010	0.035	0.035	0.000	0.000	0.000	0.000
366	C	390	ILE	0	-0.046	-0.023	41.369	0.000	0.000	0.000	0.000	0.000	0.000
367	C	391	ILE	0	0.008	0.019	42.989	-0.004	-0.004	0.000	0.000	0.000	0.000
368	C	392	LYS	1	0.916	0.935	45.646	0.046	0.046	0.000	0.000	0.000	0.000
369	C	393	ALA	0	0.076	0.038	46.231	-0.001	-0.001	0.000	0.000	0.000	0.000
370	C	394	SER	0	-0.015	-0.013	43.708	0.000	0.000	0.000	0.000	0.000	0.000
371	C	395	ARG	1	0.817	0.883	39.367	0.069	0.069	0.000	0.000	0.000	0.000
372	C	396	ILE	0	0.054	0.030	41.861	0.000	0.000	0.000	0.000	0.000	0.000
373	C	397	ARG	1	0.911	0.955	43.108	0.065	0.065	0.000	0.000	0.000	0.000
374	C	398	ARG	1	0.815	0.913	36.284	0.071	0.071	0.000	0.000	0.000	0.000
375	C	399	ILE	0	0.004	0.010	38.383	-0.002	-0.002	0.000	0.000	0.000	0.000
376	C	400	ALA	0	-0.017	-0.011	39.670	0.003	0.003	0.000	0.000	0.000	0.000
377	C	401	ARG	1	0.949	0.999	38.980	0.064	0.064	0.000	0.000	0.000	0.000
378	C	402	GLY	0	-0.016	-0.015	36.032	0.000	0.000	0.000	0.000	0.000	0.000
379	C	403	SER	0	-0.017	-0.025	35.397	0.003	0.003	0.000	0.000	0.000	0.000
380	C	404	GLY	0	-0.023	0.003	37.953	0.005	0.005	0.000	0.000	0.000	0.000
381	C	405	THR	0	-0.049	-0.019	40.105	0.005	0.005	0.000	0.000	0.000	0.000
382	C	406	THR	0	0.010	-0.007	43.444	-0.004	-0.004	0.000	0.000	0.000	0.000
383	C	407	GLU	-1	-0.783	-0.910	46.292	-0.043	-0.043	0.000	0.000	0.000	0.000
384	C	408	ASN	0	0.008	-0.003	47.307	-0.001	-0.001	0.000	0.000	0.000	0.000
385	C	409	ASP	-1	-0.743	-0.858	46.184	-0.015	-0.015	0.000	0.000	0.000	0.000
386	C	410	VAL	0	0.023	0.013	43.589	0.001	0.001	0.000	0.000	0.000	0.000
387	C	411	ARG	1	0.831	0.891	46.138	0.035	0.035	0.000	0.000	0.000	0.000
388	C	412	GLU	-1	-0.884	-0.922	49.392	-0.012	-0.012	0.000	0.000	0.000	0.000
389	C	413	VAL	0	-0.005	0.015	44.333	0.001	0.001	0.000	0.000	0.000	0.000
390	C	414	LEU	0	-0.007	-0.008	45.551	0.000	0.000	0.000	0.000	0.000	0.000
391	C	415	ARG	1	0.900	0.957	48.611	0.014	0.014	0.000	0.000	0.000	0.000
392	C	416	TYR	0	0.052	0.017	48.718	0.001	0.001	0.000	0.000	0.000	0.000
393	C	417	TYR	0	0.090	0.053	46.681	0.000	0.000	0.000	0.000	0.000	0.000
394	C	418	GLU	-1	-0.923	-0.941	49.538	-0.023	-0.023	0.000	0.000	0.000	0.000
395	C	419	THR	0	-0.108	-0.072	52.107	0.000	0.000	0.000	0.000	0.000	0.000
396	C	420	THR	0	0.011	-0.011	50.576	0.002	0.002	0.000	0.000	0.000	0.000
397	C	421	LYS	1	0.802	0.890	50.180	0.024	0.024	0.000	0.000	0.000	0.000
398	C	422	ASN	0	-0.045	-0.016	52.213	-0.001	-0.001	0.000	0.000	0.000	0.000
399	C	423	ALA	0	-0.026	-0.004	55.542	0.001	0.001	0.000	0.000	0.000	0.000
400	C	424	ILE	0	-0.025	-0.003	50.963	0.001	0.001	0.000	0.000	0.000	0.000
401	C	425	ASP	-1	-0.768	-0.879	54.355	-0.011	-0.011	0.000	0.000	0.000	0.000
402	C	426	LYS	1	0.749	0.855	55.929	0.008	0.008	0.000	0.000	0.000	0.000
403	C	427	LEU	0	0.038	0.027	56.052	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:MET)