FMO DATABASE

FMODB ID: 857KY

Calculation Name: 2V3C-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V3C

Chain ID: D

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:

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	401
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6507178.803072
FMO2-HF: Nuclear repulsion	6352243.962824
FMO2-HF: Total energy	-154934.840249
FMO2-MP2: Total energy	-155391.468228

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(D:2:MET)

Summations of interaction energy for fragment #1(D: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.
-16.716	-12.046	26.194	-10.431	-20.436	-0.035

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.034

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	D	4	LYN	0	-0.046	-0.039	1.986	0.406	-2.641	10.801	-4.256	-3.499	-0.011
4	D	5	LEU	0	-0.022	0.019	3.096	0.736	1.833	0.115	-0.314	-0.898	0.001
5	D	6	GLY	0	0.046	-0.005	4.003	0.654	1.245	0.000	-0.297	-0.294	0.001
6	D	7	GLU	-1	-0.828	-0.908	5.145	-1.005	-0.841	-0.001	-0.010	-0.152	0.000
7	D	8	ASN	0	-0.047	-0.047	7.602	0.604	0.604	0.000	0.000	0.000	0.000
8	D	9	LEU	0	-0.050	-0.007	7.258	0.314	0.314	0.000	0.000	0.000	0.000
9	D	10	ASN	0	0.025	0.000	9.402	0.319	0.319	0.000	0.000	0.000	0.000
10	D	11	LYS	1	0.857	0.921	11.329	1.093	1.093	0.000	0.000	0.000	0.000
11	D	12	ALA	0	0.012	-0.008	13.113	0.095	0.095	0.000	0.000	0.000	0.000
12	D	13	LEU	0	0.022	-0.003	13.359	0.068	0.068	0.000	0.000	0.000	0.000
13	D	14	ASN	0	-0.040	-0.032	15.032	0.016	0.016	0.000	0.000	0.000	0.000
14	D	15	LYN	0	-0.057	-0.003	16.841	-0.003	-0.003	0.000	0.000	0.000	0.000
15	D	16	LEU	0	-0.030	-0.018	19.551	0.040	0.040	0.000	0.000	0.000	0.000
16	D	17	LYN	0	-0.004	0.016	15.373	0.050	0.050	0.000	0.000	0.000	0.000
17	D	18	ALA	0	-0.002	-0.012	19.651	0.017	0.017	0.000	0.000	0.000	0.000
18	D	19	ALA	0	-0.011	0.014	23.013	0.018	0.018	0.000	0.000	0.000	0.000
19	D	20	ALA	0	0.055	0.022	25.620	0.012	0.012	0.000	0.000	0.000	0.000
20	D	21	PHE	0	0.047	0.016	27.310	-0.003	-0.003	0.000	0.000	0.000	0.000
21	D	22	VAL	0	-0.018	0.000	25.021	0.009	0.009	0.000	0.000	0.000	0.000
22	D	23	ASP	-1	-0.847	-0.925	27.515	0.002	0.002	0.000	0.000	0.000	0.000
23	D	24	LYS	1	0.930	0.962	27.553	0.005	0.005	0.000	0.000	0.000	0.000
24	D	25	LYS	1	0.957	0.983	26.694	0.019	0.019	0.000	0.000	0.000	0.000
25	D	26	LEU	0	0.044	0.014	23.554	0.009	0.009	0.000	0.000	0.000	0.000
26	D	27	ILE	0	0.029	0.032	21.938	-0.014	-0.014	0.000	0.000	0.000	0.000
27	D	28	LYS	1	0.838	0.888	21.450	-0.060	-0.060	0.000	0.000	0.000	0.000
28	D	29	GLU	-1	-0.928	-0.961	20.691	-0.132	-0.132	0.000	0.000	0.000	0.000
29	D	30	VAL	0	0.056	0.037	16.294	-0.012	-0.012	0.000	0.000	0.000	0.000
30	D	31	ILE	0	-0.031	-0.005	16.942	0.011	0.011	0.000	0.000	0.000	0.000
31	D	32	LYS	1	0.777	0.874	18.271	0.069	0.069	0.000	0.000	0.000	0.000
32	D	33	ASP	-1	-0.834	-0.908	15.660	-0.055	-0.055	0.000	0.000	0.000	0.000
33	D	34	ILE	0	0.057	0.011	11.816	-0.020	-0.020	0.000	0.000	0.000	0.000
34	D	35	GLN	0	0.002	0.003	12.518	0.060	0.060	0.000	0.000	0.000	0.000
35	D	36	ARG	1	0.963	0.968	11.334	0.071	0.071	0.000	0.000	0.000	0.000
36	D	37	ALA	0	-0.047	-0.014	9.290	0.045	0.045	0.000	0.000	0.000	0.000
37	D	38	LEU	0	0.038	0.018	8.404	0.079	0.079	0.000	0.000	0.000	0.000
38	D	39	ILE	0	0.015	0.005	9.351	0.190	0.190	0.000	0.000	0.000	0.000
39	D	40	GLN	0	-0.077	-0.041	7.495	0.279	0.279	0.000	0.000	0.000	0.000
40	D	41	ALA	0	0.044	0.030	5.353	0.007	0.007	0.000	0.000	0.000	0.000
41	D	42	ASP	-1	-0.857	-0.913	6.809	1.614	1.614	0.000	0.000	0.000	0.000
42	D	43	VAL	0	0.014	0.014	8.466	0.050	0.050	0.000	0.000	0.000	0.000
43	D	44	ASN	0	-0.027	-0.013	10.980	-0.207	-0.207	0.000	0.000	0.000	0.000
44	D	45	VAL	0	0.052	0.011	14.774	-0.028	-0.028	0.000	0.000	0.000	0.000
45	D	46	LYS	1	0.950	0.972	16.555	-0.356	-0.356	0.000	0.000	0.000	0.000
46	D	47	LEU	0	0.021	0.014	13.280	-0.054	-0.054	0.000	0.000	0.000	0.000
47	D	48	VAL	0	0.028	0.031	12.967	-0.033	-0.033	0.000	0.000	0.000	0.000
48	D	49	LEU	0	-0.030	0.000	15.393	-0.062	-0.062	0.000	0.000	0.000	0.000
49	D	50	LYS	1	0.808	0.917	17.181	-0.561	-0.561	0.000	0.000	0.000	0.000
50	D	51	MET	0	0.134	0.082	13.189	-0.015	-0.015	0.000	0.000	0.000	0.000
51	D	52	SER	0	-0.088	-0.069	17.438	-0.053	-0.053	0.000	0.000	0.000	0.000
52	D	53	LYS	1	0.855	0.918	19.103	-0.261	-0.261	0.000	0.000	0.000	0.000
53	D	54	GLU	-1	-0.798	-0.866	20.572	0.168	0.168	0.000	0.000	0.000	0.000
54	D	55	ILE	0	0.032	0.011	15.941	-0.027	-0.027	0.000	0.000	0.000	0.000
55	D	56	GLU	-1	-0.828	-0.908	20.540	0.054	0.054	0.000	0.000	0.000	0.000
56	D	57	ARG	1	0.773	0.884	23.033	-0.152	-0.152	0.000	0.000	0.000	0.000
57	D	58	ARG	1	0.880	0.928	22.502	-0.130	-0.130	0.000	0.000	0.000	0.000
58	D	59	ALA	0	-0.046	-0.038	23.428	-0.017	-0.017	0.000	0.000	0.000	0.000
59	D	60	LEU	0	-0.094	-0.072	25.514	-0.020	-0.020	0.000	0.000	0.000	0.000
60	D	61	GLU	-1	-0.916	-0.949	28.091	0.091	0.091	0.000	0.000	0.000	0.000
61	D	62	GLU	-1	-0.825	-0.888	27.825	0.084	0.084	0.000	0.000	0.000	0.000
62	D	63	LYS	1	0.753	0.899	26.780	-0.011	-0.011	0.000	0.000	0.000	0.000
63	D	64	THR	0	0.016	0.001	29.198	-0.005	-0.005	0.000	0.000	0.000	0.000
64	D	65	PRO	0	-0.009	-0.030	30.785	-0.003	-0.003	0.000	0.000	0.000	0.000
65	D	66	LYS	1	0.919	0.975	30.996	-0.001	-0.001	0.000	0.000	0.000	0.000
66	D	67	GLY	0	0.056	0.028	28.543	-0.005	-0.005	0.000	0.000	0.000	0.000
67	D	68	LEU	0	0.000	0.014	25.606	-0.003	-0.003	0.000	0.000	0.000	0.000
68	D	69	SER	0	-0.014	-0.031	27.484	-0.010	-0.010	0.000	0.000	0.000	0.000
69	D	70	LYS	1	0.826	0.913	23.835	0.119	0.119	0.000	0.000	0.000	0.000
70	D	71	LYS	1	0.882	0.933	22.608	0.145	0.145	0.000	0.000	0.000	0.000
71	D	72	GLU	-1	-0.691	-0.847	21.202	-0.110	-0.110	0.000	0.000	0.000	0.000
72	D	73	HIS	0	-0.032	-0.003	21.889	0.019	0.019	0.000	0.000	0.000	0.000
73	D	74	ILE	0	0.027	0.010	20.649	0.019	0.019	0.000	0.000	0.000	0.000
74	D	75	ILE	0	0.031	0.020	16.386	0.024	0.024	0.000	0.000	0.000	0.000
75	D	76	LYS	1	0.927	0.967	17.397	-0.060	-0.060	0.000	0.000	0.000	0.000
76	D	77	ILE	0	-0.007	0.000	18.707	0.034	0.034	0.000	0.000	0.000	0.000
77	D	78	VAL	0	-0.020	-0.012	14.443	0.032	0.032	0.000	0.000	0.000	0.000
78	D	79	TYR	0	-0.056	-0.056	13.131	0.086	0.086	0.000	0.000	0.000	0.000
79	D	80	GLU	-1	-0.809	-0.900	14.871	0.211	0.211	0.000	0.000	0.000	0.000
80	D	81	GLU	-1	-0.827	-0.926	16.717	0.388	0.388	0.000	0.000	0.000	0.000
81	D	82	LEU	0	-0.066	-0.027	9.751	0.056	0.056	0.000	0.000	0.000	0.000
82	D	83	VAL	0	0.011	0.003	11.274	0.190	0.190	0.000	0.000	0.000	0.000
83	D	84	LYS	1	0.841	0.923	12.889	-0.261	-0.261	0.000	0.000	0.000	0.000
84	D	85	LEU	0	-0.077	-0.040	10.307	-0.024	-0.024	0.000	0.000	0.000	0.000
85	D	86	LEU	0	-0.060	-0.026	8.925	0.096	0.096	0.000	0.000	0.000	0.000
86	D	87	GLY	0	0.030	0.006	12.578	-0.054	-0.054	0.000	0.000	0.000	0.000
87	D	88	GLU	-1	-0.892	-0.946	14.813	0.537	0.537	0.000	0.000	0.000	0.000
88	D	89	GLU	-1	-0.708	-0.834	16.006	0.308	0.308	0.000	0.000	0.000	0.000
89	D	90	ALA	0	-0.061	-0.039	14.900	0.041	0.041	0.000	0.000	0.000	0.000
90	D	91	LYS	1	0.775	0.916	14.899	-0.380	-0.380	0.000	0.000	0.000	0.000
91	D	92	LYS	1	0.773	0.872	16.595	-0.325	-0.325	0.000	0.000	0.000	0.000
92	D	93	LEU	0	-0.035	-0.029	18.451	0.030	0.030	0.000	0.000	0.000	0.000
93	D	94	GLU	-1	-0.891	-0.923	21.582	0.205	0.205	0.000	0.000	0.000	0.000
94	D	95	LEU	0	0.042	-0.007	22.001	0.001	0.001	0.000	0.000	0.000	0.000
95	D	96	ASN	0	-0.010	0.007	25.728	-0.004	-0.004	0.000	0.000	0.000	0.000
96	D	97	PRO	0	0.023	0.015	28.505	-0.011	-0.011	0.000	0.000	0.000	0.000
97	D	98	LYS	1	0.921	0.965	31.528	-0.097	-0.097	0.000	0.000	0.000	0.000
98	D	99	LYS	1	0.890	0.926	33.134	-0.075	-0.075	0.000	0.000	0.000	0.000
99	D	100	GLN	0	0.074	0.061	31.539	0.002	0.002	0.000	0.000	0.000	0.000
100	D	101	ASN	0	-0.077	-0.060	28.258	-0.011	-0.011	0.000	0.000	0.000	0.000
101	D	102	VAL	0	-0.005	0.009	27.860	0.004	0.004	0.000	0.000	0.000	0.000
102	D	103	ILE	0	0.069	0.050	21.575	0.010	0.010	0.000	0.000	0.000	0.000
103	D	104	LEU	0	-0.006	-0.013	24.412	-0.015	-0.015	0.000	0.000	0.000	0.000
104	D	105	LEU	0	-0.013	-0.007	18.154	0.029	0.029	0.000	0.000	0.000	0.000
105	D	106	VAL	0	0.024	-0.002	20.382	-0.019	-0.019	0.000	0.000	0.000	0.000
106	D	107	GLY	0	0.072	0.005	18.609	0.054	0.054	0.000	0.000	0.000	0.000
107	D	108	ILE	0	0.006	0.019	17.281	-0.058	-0.058	0.000	0.000	0.000	0.000
108	D	109	GLN	0	0.065	0.018	19.095	-0.079	-0.079	0.000	0.000	0.000	0.000
109	D	110	GLY	0	-0.046	-0.013	16.526	0.043	0.043	0.000	0.000	0.000	0.000
110	D	111	SER	0	0.017	-0.006	14.142	-0.040	-0.040	0.000	0.000	0.000	0.000
111	D	112	GLY	0	-0.011	0.000	14.397	-0.029	-0.029	0.000	0.000	0.000	0.000
112	D	113	LYS	1	0.757	0.908	16.591	-0.238	-0.238	0.000	0.000	0.000	0.000
113	D	114	THR	0	0.029	0.009	18.411	-0.013	-0.013	0.000	0.000	0.000	0.000
114	D	115	THR	0	0.015	-0.008	15.775	-0.013	-0.013	0.000	0.000	0.000	0.000
115	D	116	THR	0	0.005	-0.004	14.141	-0.026	-0.026	0.000	0.000	0.000	0.000
116	D	117	ALA	0	0.021	0.014	15.996	-0.020	-0.020	0.000	0.000	0.000	0.000
117	D	118	ALA	0	-0.007	0.000	19.005	-0.021	-0.021	0.000	0.000	0.000	0.000
118	D	119	LYS	1	0.746	0.859	11.511	0.177	0.177	0.000	0.000	0.000	0.000
119	D	120	LEU	0	0.013	0.003	15.660	-0.030	-0.030	0.000	0.000	0.000	0.000
120	D	121	ALA	0	0.006	0.010	17.354	-0.006	-0.006	0.000	0.000	0.000	0.000
121	D	122	ARG	1	0.912	0.936	18.767	0.080	0.080	0.000	0.000	0.000	0.000
122	D	123	TYR	0	0.058	0.045	15.695	-0.003	-0.003	0.000	0.000	0.000	0.000
123	D	124	ILE	0	0.015	0.003	18.315	-0.006	-0.006	0.000	0.000	0.000	0.000
124	D	125	GLN	0	0.036	0.013	21.478	-0.014	-0.014	0.000	0.000	0.000	0.000
125	D	126	LYS	1	0.876	0.944	17.980	0.059	0.059	0.000	0.000	0.000	0.000
126	D	127	ARG	1	0.892	0.953	19.242	-0.134	-0.134	0.000	0.000	0.000	0.000
127	D	128	GLY	0	0.001	-0.001	21.896	-0.004	-0.004	0.000	0.000	0.000	0.000
128	D	129	LEU	0	-0.051	-0.012	25.176	0.003	0.003	0.000	0.000	0.000	0.000
129	D	130	LYS	1	0.846	0.888	25.870	-0.044	-0.044	0.000	0.000	0.000	0.000
130	D	131	PRO	0	-0.001	0.015	23.785	0.006	0.006	0.000	0.000	0.000	0.000
131	D	132	ALA	0	0.003	-0.019	26.735	-0.012	-0.012	0.000	0.000	0.000	0.000
132	D	133	LEU	0	0.020	0.021	22.840	0.012	0.012	0.000	0.000	0.000	0.000
133	D	134	ILE	0	-0.053	-0.022	27.163	-0.014	-0.014	0.000	0.000	0.000	0.000
134	D	135	ALA	0	0.034	0.022	27.487	0.013	0.013	0.000	0.000	0.000	0.000
135	D	136	ALA	0	0.000	-0.002	27.924	0.001	0.001	0.000	0.000	0.000	0.000
136	D	137	ASP	-1	-0.822	-0.894	26.045	0.191	0.191	0.000	0.000	0.000	0.000
137	D	138	THR	0	-0.016	0.004	28.804	-0.012	-0.012	0.000	0.000	0.000	0.000
138	D	139	TYR	0	0.056	0.022	24.604	0.009	0.009	0.000	0.000	0.000	0.000
139	D	140	ARG	1	0.880	0.916	24.304	-0.179	-0.179	0.000	0.000	0.000	0.000
140	D	141	PRO	0	0.037	0.015	28.451	-0.004	-0.004	0.000	0.000	0.000	0.000
141	D	142	ALA	0	0.029	0.024	26.476	-0.009	-0.009	0.000	0.000	0.000	0.000
142	D	143	ALA	0	-0.020	-0.007	24.085	0.000	0.000	0.000	0.000	0.000	0.000
143	D	144	TYR	0	-0.076	-0.066	24.645	-0.007	-0.007	0.000	0.000	0.000	0.000
144	D	145	GLU	-1	-0.797	-0.892	25.320	-0.017	-0.017	0.000	0.000	0.000	0.000
145	D	146	GLN	0	0.000	-0.003	20.257	-0.026	-0.026	0.000	0.000	0.000	0.000
146	D	147	LEU	0	-0.015	-0.014	21.532	0.016	0.016	0.000	0.000	0.000	0.000
147	D	148	LYS	1	0.820	0.902	24.258	-0.001	-0.001	0.000	0.000	0.000	0.000
148	D	149	GLN	0	0.053	0.018	26.817	0.004	0.004	0.000	0.000	0.000	0.000
149	D	150	LEU	0	-0.027	-0.006	19.111	-0.014	-0.014	0.000	0.000	0.000	0.000
150	D	151	ALA	0	0.014	0.017	23.531	-0.001	-0.001	0.000	0.000	0.000	0.000
151	D	152	GLU	-1	-0.911	-0.961	26.004	-0.003	-0.003	0.000	0.000	0.000	0.000
152	D	153	LYS	1	0.854	0.954	21.731	0.081	0.081	0.000	0.000	0.000	0.000
153	D	154	ILE	0	-0.047	-0.037	22.160	-0.021	-0.021	0.000	0.000	0.000	0.000
154	D	155	HIS	0	0.030	0.027	25.817	0.002	0.002	0.000	0.000	0.000	0.000
155	D	156	VAL	0	0.005	0.002	24.509	0.006	0.006	0.000	0.000	0.000	0.000
156	D	157	PRO	0	0.038	0.023	27.791	0.005	0.005	0.000	0.000	0.000	0.000
157	D	158	ILE	0	0.037	0.038	27.116	0.010	0.010	0.000	0.000	0.000	0.000
158	D	159	TYR	0	0.014	-0.023	29.937	-0.005	-0.005	0.000	0.000	0.000	0.000
159	D	160	GLY	0	-0.003	-0.007	30.873	0.009	0.009	0.000	0.000	0.000	0.000
160	D	161	ASP	-1	-0.739	-0.870	32.934	0.069	0.069	0.000	0.000	0.000	0.000
161	D	162	GLU	-1	-0.883	-0.926	31.254	0.108	0.108	0.000	0.000	0.000	0.000
162	D	163	THR	0	-0.106	-0.040	35.475	-0.005	-0.005	0.000	0.000	0.000	0.000
163	D	164	ARG	1	0.868	0.929	38.906	-0.088	-0.088	0.000	0.000	0.000	0.000
164	D	165	THR	0	0.047	0.011	34.557	-0.001	-0.001	0.000	0.000	0.000	0.000
165	D	166	LYS	1	0.897	0.935	36.158	-0.115	-0.115	0.000	0.000	0.000	0.000
166	D	167	SER	0	0.132	0.055	31.351	-0.007	-0.007	0.000	0.000	0.000	0.000
167	D	168	PRO	0	-0.050	-0.036	33.411	-0.004	-0.004	0.000	0.000	0.000	0.000
168	D	169	VAL	0	-0.052	-0.022	35.668	-0.006	-0.006	0.000	0.000	0.000	0.000
169	D	170	ASP	-1	-0.780	-0.851	33.677	0.093	0.093	0.000	0.000	0.000	0.000
170	D	171	ILE	0	-0.004	-0.011	31.435	-0.005	-0.005	0.000	0.000	0.000	0.000
171	D	172	VAL	0	-0.026	-0.017	33.580	-0.005	-0.005	0.000	0.000	0.000	0.000
172	D	173	LYS	1	0.786	0.888	37.095	-0.071	-0.071	0.000	0.000	0.000	0.000
173	D	174	GLU	-1	-0.823	-0.908	34.257	0.063	0.063	0.000	0.000	0.000	0.000
174	D	175	GLY	0	-0.025	-0.016	32.716	-0.003	-0.003	0.000	0.000	0.000	0.000
175	D	176	MET	0	-0.015	0.000	33.403	0.001	0.001	0.000	0.000	0.000	0.000
176	D	177	GLU	-1	-0.829	-0.890	36.539	0.052	0.052	0.000	0.000	0.000	0.000
177	D	178	LYS	1	0.795	0.874	30.967	-0.076	-0.076	0.000	0.000	0.000	0.000
178	D	179	PHE	0	-0.005	-0.005	34.791	-0.003	-0.003	0.000	0.000	0.000	0.000
179	D	180	LYS	1	0.847	0.914	35.795	-0.052	-0.052	0.000	0.000	0.000	0.000
180	D	181	LYS	1	0.888	0.938	35.530	-0.036	-0.036	0.000	0.000	0.000	0.000
181	D	182	ALA	0	0.009	0.016	31.027	-0.007	-0.007	0.000	0.000	0.000	0.000
182	D	183	ASP	-1	-0.845	-0.879	29.083	0.055	0.055	0.000	0.000	0.000	0.000
183	D	184	VAL	0	0.047	0.015	26.121	0.004	0.004	0.000	0.000	0.000	0.000
184	D	185	LEU	0	-0.047	-0.014	27.155	-0.004	-0.004	0.000	0.000	0.000	0.000
185	D	186	ILE	0	0.009	-0.001	22.124	0.012	0.012	0.000	0.000	0.000	0.000
186	D	187	ILE	0	0.012	0.006	25.222	-0.016	-0.016	0.000	0.000	0.000	0.000
187	D	188	ASP	-1	-0.669	-0.818	22.127	0.229	0.229	0.000	0.000	0.000	0.000
188	D	189	THR	0	0.002	-0.013	24.477	-0.001	-0.001	0.000	0.000	0.000	0.000
189	D	190	ALA	0	0.023	0.027	22.884	-0.006	-0.006	0.000	0.000	0.000	0.000
190	D	191	GLY	0	0.004	0.015	22.893	-0.014	-0.014	0.000	0.000	0.000	0.000
191	D	192	ARG	1	0.784	0.875	23.413	-0.159	-0.159	0.000	0.000	0.000	0.000
192	D	193	HIS	0	0.005	0.013	23.733	-0.020	-0.020	0.000	0.000	0.000	0.000
193	D	194	LYS	1	0.876	0.906	17.958	-0.501	-0.501	0.000	0.000	0.000	0.000
194	D	195	GLU	-1	-0.812	-0.891	21.948	0.386	0.386	0.000	0.000	0.000	0.000
195	D	196	GLU	-1	-0.821	-0.931	20.583	0.507	0.507	0.000	0.000	0.000	0.000
196	D	197	LYS	1	0.855	0.910	23.549	-0.346	-0.346	0.000	0.000	0.000	0.000
197	D	198	GLY	0	-0.013	0.006	26.633	-0.014	-0.014	0.000	0.000	0.000	0.000
198	D	199	LEU	0	-0.004	-0.012	21.096	-0.024	-0.024	0.000	0.000	0.000	0.000
199	D	200	LEU	0	0.039	0.027	23.895	-0.008	-0.008	0.000	0.000	0.000	0.000
200	D	201	GLU	-1	-0.757	-0.866	27.035	0.179	0.179	0.000	0.000	0.000	0.000
201	D	202	GLU	-1	-0.923	-0.958	27.584	0.178	0.178	0.000	0.000	0.000	0.000
202	D	203	MET	0	-0.012	0.000	23.427	0.006	0.006	0.000	0.000	0.000	0.000
203	D	204	LYS	1	0.824	0.900	28.581	-0.203	-0.203	0.000	0.000	0.000	0.000
204	D	205	GLN	0	-0.054	-0.027	31.252	-0.019	-0.019	0.000	0.000	0.000	0.000
205	D	206	ILE	0	-0.019	-0.005	30.438	-0.011	-0.011	0.000	0.000	0.000	0.000
206	D	207	LYS	1	0.884	0.926	30.313	-0.196	-0.196	0.000	0.000	0.000	0.000
207	D	208	GLU	-1	-0.861	-0.909	32.674	0.161	0.161	0.000	0.000	0.000	0.000
208	D	209	ILE	0	-0.083	-0.029	35.079	-0.010	-0.010	0.000	0.000	0.000	0.000
209	D	210	THR	0	-0.020	-0.018	30.888	-0.008	-0.008	0.000	0.000	0.000	0.000
210	D	211	ASN	0	-0.070	-0.033	32.949	0.002	0.002	0.000	0.000	0.000	0.000
211	D	212	PRO	0	-0.009	0.002	27.315	-0.010	-0.010	0.000	0.000	0.000	0.000
212	D	213	ASP	-1	-0.851	-0.928	25.991	0.181	0.181	0.000	0.000	0.000	0.000
213	D	214	GLU	-1	-0.755	-0.839	21.036	0.363	0.363	0.000	0.000	0.000	0.000
214	D	215	ILE	0	-0.035	-0.035	23.201	-0.018	-0.018	0.000	0.000	0.000	0.000
215	D	216	ILE	0	0.001	0.008	16.773	0.024	0.024	0.000	0.000	0.000	0.000
216	D	217	LEU	0	-0.003	0.001	17.093	-0.012	-0.012	0.000	0.000	0.000	0.000
217	D	218	VAL	0	-0.046	-0.023	14.405	0.052	0.052	0.000	0.000	0.000	0.000
218	D	219	ILE	0	0.034	0.019	12.793	-0.034	-0.034	0.000	0.000	0.000	0.000
219	D	220	ASP	-1	-0.817	-0.867	10.379	0.828	0.828	0.000	0.000	0.000	0.000
220	D	221	GLY	0	0.077	0.020	6.558	0.031	0.031	0.000	0.000	0.000	0.000
221	D	222	THR	0	0.014	0.008	7.487	0.168	0.168	0.000	0.000	0.000	0.000
222	D	223	ILE	0	-0.015	-0.007	8.418	-0.004	-0.004	0.000	0.000	0.000	0.000
223	D	224	GLY	0	0.026	0.016	9.146	-0.204	-0.204	0.000	0.000	0.000	0.000
224	D	225	GLN	0	0.045	0.013	10.108	-0.170	-0.170	0.000	0.000	0.000	0.000
225	D	226	GLN	0	-0.014	0.002	12.865	-0.107	-0.107	0.000	0.000	0.000	0.000
226	D	227	ALA	0	0.012	0.005	12.307	-0.118	-0.118	0.000	0.000	0.000	0.000
227	D	228	GLY	0	0.024	0.008	14.270	-0.049	-0.049	0.000	0.000	0.000	0.000
228	D	229	ILE	0	-0.048	-0.027	15.804	-0.072	-0.072	0.000	0.000	0.000	0.000
229	D	230	GLN	0	-0.020	-0.012	15.431	-0.049	-0.049	0.000	0.000	0.000	0.000
230	D	231	ALA	0	0.024	0.019	15.478	-0.056	-0.056	0.000	0.000	0.000	0.000
231	D	232	LYS	1	0.825	0.892	17.573	-0.456	-0.456	0.000	0.000	0.000	0.000
232	D	233	ALA	0	-0.034	-0.004	20.922	-0.049	-0.049	0.000	0.000	0.000	0.000
233	D	234	PHE	0	0.030	0.013	19.946	-0.041	-0.041	0.000	0.000	0.000	0.000
234	D	235	LYS	1	0.844	0.905	20.863	-0.386	-0.386	0.000	0.000	0.000	0.000
235	D	236	GLU	-1	-0.858	-0.924	22.871	0.328	0.328	0.000	0.000	0.000	0.000
236	D	237	ALA	0	-0.075	-0.029	25.582	-0.026	-0.026	0.000	0.000	0.000	0.000
237	D	238	VAL	0	-0.080	-0.045	25.260	-0.030	-0.030	0.000	0.000	0.000	0.000
238	D	239	GLY	0	0.034	0.025	25.429	0.021	0.021	0.000	0.000	0.000	0.000
239	D	240	GLU	-1	-0.787	-0.879	24.122	0.290	0.290	0.000	0.000	0.000	0.000
240	D	241	ILE	0	-0.033	0.006	24.829	0.002	0.002	0.000	0.000	0.000	0.000
241	D	242	GLY	0	-0.022	-0.036	22.733	-0.014	-0.014	0.000	0.000	0.000	0.000
242	D	243	SER	0	-0.074	-0.033	17.977	0.032	0.032	0.000	0.000	0.000	0.000
243	D	244	ILE	0	-0.005	-0.005	13.799	0.005	0.005	0.000	0.000	0.000	0.000
244	D	245	ILE	0	-0.003	0.008	11.251	-0.006	-0.006	0.000	0.000	0.000	0.000
245	D	246	VAL	0	-0.007	0.005	7.826	-0.020	-0.020	0.000	0.000	0.000	0.000
246	D	247	THR	0	-0.020	-0.050	8.424	-0.005	-0.005	0.000	0.000	0.000	0.000
247	D	248	LYS	1	0.800	0.906	7.284	-0.868	-0.868	0.000	0.000	0.000	0.000
248	D	249	LEU	0	-0.003	-0.022	2.514	-0.057	0.343	3.101	-0.820	-2.681	0.001
249	D	250	ASP	-1	-0.803	-0.902	2.572	-5.423	-3.142	2.580	-1.530	-3.331	-0.019
250	D	251	GLY	0	0.031	0.031	3.246	-3.773	-2.641	0.062	-0.434	-0.760	-0.007
251	D	252	SER	0	-0.075	-0.062	2.887	-1.425	-0.283	0.157	-0.454	-0.846	0.003
252	D	253	ALA	0	0.050	0.035	2.470	0.053	2.139	3.928	-2.325	-3.689	-0.006
253	D	254	LYS	1	0.800	0.887	3.282	-3.482	-4.364	0.055	1.286	-0.459	-0.001
254	D	255	GLY	0	0.049	0.027	3.665	-1.433	-1.128	0.007	-0.075	-0.238	0.000
255	D	256	GLY	0	0.018	0.006	4.126	-0.416	-0.136	0.001	-0.062	-0.220	0.000
256	D	257	GLY	0	0.024	0.032	4.863	-0.404	-0.379	-0.001	-0.007	-0.017	0.000
257	D	258	ALA	0	-0.022	-0.008	7.473	-0.353	-0.353	0.000	0.000	0.000	0.000
258	D	259	LEU	0	-0.055	-0.018	4.143	-0.806	-0.446	0.024	-0.084	-0.300	0.000
259	D	260	SER	0	0.006	-0.023	7.683	-0.355	-0.355	0.000	0.000	0.000	0.000
260	D	261	ALA	0	-0.029	0.002	10.424	-0.249	-0.249	0.000	0.000	0.000	0.000
261	D	262	VAL	0	0.008	-0.005	12.577	-0.044	-0.044	0.000	0.000	0.000	0.000
262	D	263	ALA	0	0.067	0.073	14.555	-0.108	-0.108	0.000	0.000	0.000	0.000
263	D	264	GLU	-1	-0.829	-0.926	16.309	0.537	0.537	0.000	0.000	0.000	0.000
264	D	265	THR	0	-0.115	-0.082	17.173	-0.048	-0.048	0.000	0.000	0.000	0.000
265	D	266	LYS	1	0.916	0.956	18.581	-0.506	-0.506	0.000	0.000	0.000	0.000
266	D	267	ALA	0	0.010	0.014	16.541	-0.031	-0.031	0.000	0.000	0.000	0.000
267	D	268	PRO	0	-0.004	-0.005	15.921	0.093	0.093	0.000	0.000	0.000	0.000
268	D	269	ILE	0	0.027	-0.003	10.037	-0.040	-0.040	0.000	0.000	0.000	0.000
269	D	270	LYS	1	0.793	0.903	13.669	-0.411	-0.411	0.000	0.000	0.000	0.000
270	D	271	PHE	0	-0.019	-0.034	11.027	-0.081	-0.081	0.000	0.000	0.000	0.000
271	D	272	ILE	0	0.008	0.000	4.363	0.202	0.298	-0.001	-0.004	-0.091	0.000
272	D	273	GLY	0	-0.041	-0.007	7.634	-0.260	-0.260	0.000	0.000	0.000	0.000
273	D	274	ILE	0	-0.046	-0.028	3.882	-0.330	-0.111	0.000	-0.022	-0.197	0.000
274	D	275	GLY	0	0.096	0.054	6.489	-0.205	-0.205	0.000	0.000	0.000	0.000
275	D	276	GLU	-1	-0.955	-0.964	10.148	-0.357	-0.357	0.000	0.000	0.000	0.000
276	D	277	GLY	0	-0.048	-0.034	13.829	0.079	0.079	0.000	0.000	0.000	0.000
277	D	278	ILE	0	-0.087	-0.060	14.528	0.068	0.068	0.000	0.000	0.000	0.000
278	D	279	ASP	-1	-0.907	-0.966	13.773	-0.241	-0.241	0.000	0.000	0.000	0.000
279	D	280	ASP	-1	-0.778	-0.864	10.021	-0.473	-0.473	0.000	0.000	0.000	0.000
280	D	281	LEU	0	-0.047	-0.024	9.223	-0.050	-0.050	0.000	0.000	0.000	0.000
281	D	282	GLU	-1	-0.830	-0.909	8.593	-0.155	-0.155	0.000	0.000	0.000	0.000
282	D	283	PRO	0	-0.029	-0.028	10.064	0.088	0.088	0.000	0.000	0.000	0.000
283	D	284	PHE	0	-0.009	0.004	7.299	0.006	0.006	0.000	0.000	0.000	0.000
284	D	285	ASP	-1	-0.799	-0.910	9.681	0.220	0.220	0.000	0.000	0.000	0.000
285	D	286	PRO	0	-0.018	0.003	10.131	0.090	0.090	0.000	0.000	0.000	0.000
286	D	287	LYS	1	0.845	0.909	10.932	-0.311	-0.311	0.000	0.000	0.000	0.000
287	D	288	LYS	1	0.854	0.927	10.005	-0.196	-0.196	0.000	0.000	0.000	0.000
288	D	289	PHE	0	0.007	0.003	2.725	-0.638	-2.423	5.366	-0.987	-2.594	0.003
289	D	290	ILE	0	0.074	0.031	6.660	-0.213	-0.213	0.000	0.000	0.000	0.000
290	D	291	SER	0	0.005	-0.005	8.836	-0.378	-0.378	0.000	0.000	0.000	0.000
291	D	292	ARG	1	0.819	0.900	5.890	0.198	0.198	0.000	0.000	0.000	0.000
292	D	293	LEU	0	-0.043	0.002	3.897	-0.824	-0.618	0.000	-0.036	-0.170	0.000
293	D	294	LEU	0	-0.062	-0.029	8.015	-0.070	-0.070	0.000	0.000	0.000	0.000
294	D	295	GLY	0	-0.008	0.022	11.694	0.056	0.056	0.000	0.000	0.000	0.000
295	D	296	MET	0	0.005	-0.020	13.701	0.077	0.077	0.000	0.000	0.000	0.000
296	D	297	GLY	0	0.001	-0.006	16.328	-0.036	-0.036	0.000	0.000	0.000	0.000
297	D	298	ASP	-1	-0.946	-0.950	18.190	0.113	0.113	0.000	0.000	0.000	0.000
298	D	299	LEU	0	-0.009	-0.009	21.256	-0.022	-0.022	0.000	0.000	0.000	0.000
299	D	300	GLU	-1	-0.861	-0.914	24.087	0.084	0.084	0.000	0.000	0.000	0.000
300	D	301	SER	0	-0.073	-0.058	26.149	-0.012	-0.012	0.000	0.000	0.000	0.000
301	D	302	LEU	0	-0.054	-0.029	29.234	-0.007	-0.007	0.000	0.000	0.000	0.000
302	D	303	LEU	0	-0.057	-0.032	29.649	-0.006	-0.006	0.000	0.000	0.000	0.000
303	D	304	GLU	-1	-0.822	-0.899	27.868	0.090	0.090	0.000	0.000	0.000	0.000
304	D	305	LYN	0	-0.101	-0.056	26.852	0.005	0.005	0.000	0.000	0.000	0.000
305	D	306	ALA	0	-0.012	0.005	25.065	0.000	0.000	0.000	0.000	0.000	0.000
306	D	307	GLU	-1	-0.762	-0.896	19.259	0.274	0.274	0.000	0.000	0.000	0.000
307	D	308	ASP	-1	-0.797	-0.895	23.194	0.131	0.131	0.000	0.000	0.000	0.000
308	D	309	MET	0	-0.067	-0.040	24.962	0.019	0.019	0.000	0.000	0.000	0.000
309	D	310	VAL	0	-0.023	-0.023	21.763	0.000	0.000	0.000	0.000	0.000	0.000
310	D	311	ASP	-1	-0.748	-0.832	19.319	0.378	0.378	0.000	0.000	0.000	0.000
311	D	312	GLU	-1	-0.773	-0.892	22.132	0.258	0.258	0.000	0.000	0.000	0.000
312	D	313	LYS	1	0.862	0.954	24.428	-0.170	-0.170	0.000	0.000	0.000	0.000
313	D	314	THR	0	0.004	-0.031	23.100	-0.010	-0.010	0.000	0.000	0.000	0.000
314	D	315	GLH	0	-0.062	-0.079	19.857	0.016	0.016	0.000	0.000	0.000	0.000
315	D	316	GLU	-1	-0.855	-0.923	23.657	0.210	0.210	0.000	0.000	0.000	0.000
316	D	317	SER	0	-0.048	-0.047	26.567	0.000	0.000	0.000	0.000	0.000	0.000
317	D	318	ILE	0	-0.079	-0.032	20.215	0.007	0.007	0.000	0.000	0.000	0.000
318	D	319	ASP	-1	-0.878	-0.928	24.019	0.284	0.284	0.000	0.000	0.000	0.000
319	D	320	ALA	0	-0.022	0.006	25.752	0.000	0.000	0.000	0.000	0.000	0.000
320	D	321	ILE	0	-0.087	-0.046	23.201	-0.008	-0.008	0.000	0.000	0.000	0.000
321	D	322	MET	0	-0.010	-0.028	27.318	-0.018	-0.018	0.000	0.000	0.000	0.000
322	D	323	ARG	1	0.801	0.886	30.817	-0.178	-0.178	0.000	0.000	0.000	0.000
323	D	324	GLY	0	0.105	0.068	32.470	-0.001	-0.001	0.000	0.000	0.000	0.000
324	D	325	LYS	1	0.840	0.921	33.539	-0.151	-0.151	0.000	0.000	0.000	0.000
325	D	326	PHE	0	0.067	0.052	31.493	-0.017	-0.017	0.000	0.000	0.000	0.000
326	D	327	THR	0	0.006	-0.033	36.582	0.004	0.004	0.000	0.000	0.000	0.000
327	D	328	LEU	0	-0.031	0.001	32.420	-0.010	-0.010	0.000	0.000	0.000	0.000
328	D	329	ASN	0	0.113	0.063	30.308	-0.001	-0.001	0.000	0.000	0.000	0.000
329	D	330	GLU	-1	-0.916	-0.950	33.463	0.124	0.124	0.000	0.000	0.000	0.000
330	D	331	LEU	0	-0.100	-0.044	35.141	-0.004	-0.004	0.000	0.000	0.000	0.000
331	D	332	MET	0	0.015	0.016	29.211	0.004	0.004	0.000	0.000	0.000	0.000
332	D	333	THR	0	0.053	0.030	32.786	-0.001	-0.001	0.000	0.000	0.000	0.000
333	D	334	GLN	0	-0.056	-0.035	34.246	-0.010	-0.010	0.000	0.000	0.000	0.000
334	D	335	LEU	0	-0.129	-0.071	31.893	-0.012	-0.012	0.000	0.000	0.000	0.000
335	D	336	GLU	-1	-0.829	-0.897	28.694	0.199	0.199	0.000	0.000	0.000	0.000
336	D	337	ALA	0	-0.040	-0.024	32.353	-0.002	-0.002	0.000	0.000	0.000	0.000
337	D	338	ILE	0	-0.103	-0.040	35.414	-0.009	-0.009	0.000	0.000	0.000	0.000
338	D	339	GLU	-1	-0.895	-0.947	32.115	0.108	0.108	0.000	0.000	0.000	0.000
339	D	365	LEU	0	-0.018	-0.017	41.156	-0.002	-0.002	0.000	0.000	0.000	0.000
340	D	366	THR	0	0.032	0.009	43.289	0.002	0.002	0.000	0.000	0.000	0.000
341	D	367	GLU	-1	-0.777	-0.877	42.861	0.063	0.063	0.000	0.000	0.000	0.000
342	D	368	ALA	0	0.002	-0.004	43.644	0.002	0.002	0.000	0.000	0.000	0.000
343	D	369	LYS	1	0.815	0.890	45.677	-0.073	-0.073	0.000	0.000	0.000	0.000
344	D	370	ILE	0	0.049	0.035	39.210	0.001	0.001	0.000	0.000	0.000	0.000
345	D	371	LYS	1	0.972	0.990	41.592	-0.059	-0.059	0.000	0.000	0.000	0.000
346	D	372	LYS	1	0.844	0.905	42.704	-0.057	-0.057	0.000	0.000	0.000	0.000
347	D	373	TYR	0	-0.022	-0.031	42.126	-0.002	-0.002	0.000	0.000	0.000	0.000
348	D	374	LYS	1	1.030	1.030	35.610	-0.097	-0.097	0.000	0.000	0.000	0.000
349	D	375	VAL	0	-0.022	-0.010	39.809	0.002	0.002	0.000	0.000	0.000	0.000
350	D	376	ILE	0	-0.008	-0.006	42.228	0.000	0.000	0.000	0.000	0.000	0.000
351	D	377	ILE	0	-0.008	-0.018	38.769	-0.001	-0.001	0.000	0.000	0.000	0.000
352	D	378	SER	0	0.000	0.003	38.073	0.004	0.004	0.000	0.000	0.000	0.000
353	D	379	SER	0	-0.015	0.001	39.259	-0.004	-0.004	0.000	0.000	0.000	0.000
354	D	380	MET	0	-0.104	-0.032	40.895	-0.003	-0.003	0.000	0.000	0.000	0.000
355	D	381	THR	0	-0.029	-0.039	40.158	0.002	0.002	0.000	0.000	0.000	0.000
356	D	382	LYS	1	0.899	0.921	33.191	-0.133	-0.133	0.000	0.000	0.000	0.000
357	D	383	GLU	-1	-0.784	-0.895	37.527	0.118	0.118	0.000	0.000	0.000	0.000
358	D	384	GLU	-1	-0.843	-0.883	39.725	0.077	0.077	0.000	0.000	0.000	0.000
359	D	385	ARG	1	0.896	0.935	35.457	-0.112	-0.112	0.000	0.000	0.000	0.000
360	D	386	GLU	-1	-0.825	-0.876	34.016	0.156	0.156	0.000	0.000	0.000	0.000
361	D	387	ASN	0	0.004	-0.003	37.296	0.007	0.007	0.000	0.000	0.000	0.000
362	D	388	PRO	0	0.055	0.037	40.422	-0.009	-0.009	0.000	0.000	0.000	0.000
363	D	389	LYS	1	0.938	0.962	43.318	-0.083	-0.083	0.000	0.000	0.000	0.000
364	D	390	ILE	0	0.008	0.008	43.429	-0.006	-0.006	0.000	0.000	0.000	0.000
365	D	391	ILE	0	-0.061	-0.019	43.746	-0.005	-0.005	0.000	0.000	0.000	0.000
366	D	392	LYS	1	1.018	1.002	47.922	-0.061	-0.061	0.000	0.000	0.000	0.000
367	D	393	ALA	0	0.056	0.017	51.765	0.000	0.000	0.000	0.000	0.000	0.000
368	D	394	SER	0	0.016	0.001	53.367	-0.002	-0.002	0.000	0.000	0.000	0.000
369	D	395	ARG	1	0.903	0.955	45.680	-0.075	-0.075	0.000	0.000	0.000	0.000
370	D	396	ILE	0	0.037	0.022	49.469	0.000	0.000	0.000	0.000	0.000	0.000
371	D	397	ARG	1	0.925	0.960	51.006	-0.049	-0.049	0.000	0.000	0.000	0.000
372	D	398	ARG	1	0.790	0.880	44.382	-0.071	-0.071	0.000	0.000	0.000	0.000
373	D	399	ILE	0	0.026	0.014	45.540	-0.001	-0.001	0.000	0.000	0.000	0.000
374	D	400	ALA	0	0.004	0.028	47.882	0.000	0.000	0.000	0.000	0.000	0.000
375	D	401	ARG	1	0.950	0.965	50.231	-0.043	-0.043	0.000	0.000	0.000	0.000
376	D	402	GLY	0	-0.008	-0.002	47.609	-0.002	-0.002	0.000	0.000	0.000	0.000
377	D	403	SER	0	0.007	0.002	45.718	0.001	0.001	0.000	0.000	0.000	0.000
378	D	404	GLY	0	-0.006	0.011	46.920	0.000	0.000	0.000	0.000	0.000	0.000
379	D	405	THR	0	-0.071	-0.042	47.950	0.000	0.000	0.000	0.000	0.000	0.000
380	D	406	THR	0	0.002	-0.019	51.005	-0.002	-0.002	0.000	0.000	0.000	0.000
381	D	407	GLU	-1	-0.769	-0.886	52.276	0.053	0.053	0.000	0.000	0.000	0.000
382	D	408	ASN	0	-0.007	-0.022	53.427	0.004	0.004	0.000	0.000	0.000	0.000
383	D	409	ASP	-1	-0.736	-0.834	49.685	0.059	0.059	0.000	0.000	0.000	0.000
384	D	410	VAL	0	0.031	0.018	47.070	0.004	0.004	0.000	0.000	0.000	0.000
385	D	411	ARG	1	0.773	0.863	48.462	-0.052	-0.052	0.000	0.000	0.000	0.000
386	D	412	GLU	-1	-0.796	-0.871	49.406	0.072	0.072	0.000	0.000	0.000	0.000
387	D	413	VAL	0	0.015	0.031	43.606	0.003	0.003	0.000	0.000	0.000	0.000
388	D	414	LEU	0	-0.048	-0.026	45.222	0.004	0.004	0.000	0.000	0.000	0.000
389	D	415	ARG	1	0.893	0.936	46.592	-0.064	-0.064	0.000	0.000	0.000	0.000
390	D	416	TYR	0	0.035	0.034	40.889	-0.001	-0.001	0.000	0.000	0.000	0.000
391	D	417	TYR	0	0.003	-0.012	39.221	0.001	0.001	0.000	0.000	0.000	0.000
392	D	418	GLU	-1	-0.811	-0.889	42.870	0.107	0.107	0.000	0.000	0.000	0.000
393	D	419	THR	0	-0.040	-0.038	45.203	0.001	0.001	0.000	0.000	0.000	0.000
394	D	420	THR	0	-0.003	-0.020	39.632	0.003	0.003	0.000	0.000	0.000	0.000
395	D	421	LYS	1	0.800	0.895	40.078	-0.105	-0.105	0.000	0.000	0.000	0.000
396	D	422	ASN	0	-0.111	-0.063	41.092	0.009	0.009	0.000	0.000	0.000	0.000
397	D	423	ALA	0	-0.009	0.001	42.570	-0.004	-0.004	0.000	0.000	0.000	0.000
398	D	424	ILE	0	0.019	0.021	36.020	0.003	0.003	0.000	0.000	0.000	0.000
399	D	425	ASP	-1	-0.809	-0.891	38.506	0.155	0.155	0.000	0.000	0.000	0.000
400	D	426	LYS	1	0.845	0.910	39.214	-0.134	-0.134	0.000	0.000	0.000	0.000
401	D	427	LEU	0	0.000	0.028	34.611	-0.001	-0.001	0.000	0.000	0.000	0.000

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