FMO DATABASE

FMODB ID: 39ZGL

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6262676.677419
FMO2-HF: Nuclear repulsion	6106605.832085
FMO2-HF: Total energy	-156070.845335
FMO2-MP2: Total energy	-156529.834644

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.
-41.856	-38.405	31.021	-11.68	-22.786	-0.071

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 : -0.049 / q_NPA : -0.027

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	0.941	0.965	3.465	-2.730	-0.679	0.050	-0.947	-1.153	0.005
4	C	5	LEU	0	-0.036	-0.008	2.065	-3.683	-2.777	3.197	-1.531	-2.572	0.003
5	C	6	GLY	0	0.095	0.042	3.376	-0.292	0.017	0.026	-0.008	-0.326	-0.001
6	C	7	GLU	-1	-0.859	-0.916	6.240	0.843	0.843	0.000	0.000	0.000	0.000
7	C	8	ASN	0	-0.038	-0.019	6.806	-0.164	-0.164	0.000	0.000	0.000	0.000
8	C	9	LEU	0	-0.020	-0.004	7.419	-0.125	-0.125	0.000	0.000	0.000	0.000
9	C	10	ASN	0	0.072	0.023	9.091	-0.022	-0.022	0.000	0.000	0.000	0.000
10	C	11	LYS	1	0.780	0.871	10.954	-0.532	-0.532	0.000	0.000	0.000	0.000
11	C	12	ALA	0	-0.038	-0.016	12.587	-0.039	-0.039	0.000	0.000	0.000	0.000
12	C	13	LEU	0	0.030	0.012	13.290	-0.027	-0.027	0.000	0.000	0.000	0.000
13	C	14	ASN	0	-0.023	-0.009	15.555	-0.015	-0.015	0.000	0.000	0.000	0.000
14	C	15	LYS	1	0.825	0.902	17.182	-0.312	-0.312	0.000	0.000	0.000	0.000
15	C	16	LEU	0	-0.046	-0.006	18.551	-0.019	-0.019	0.000	0.000	0.000	0.000
16	C	17	LYS	1	0.964	0.970	21.457	-0.123	-0.123	0.000	0.000	0.000	0.000
17	C	18	ALA	0	0.014	0.002	23.451	-0.014	-0.014	0.000	0.000	0.000	0.000
18	C	19	ALA	0	-0.052	-0.028	26.783	0.001	0.001	0.000	0.000	0.000	0.000
19	C	20	ALA	0	0.030	0.026	28.026	-0.005	-0.005	0.000	0.000	0.000	0.000
20	C	21	PHE	0	0.007	-0.001	28.003	0.011	0.011	0.000	0.000	0.000	0.000
21	C	22	VAL	0	0.000	0.002	24.368	0.001	0.001	0.000	0.000	0.000	0.000
22	C	23	ASP	-1	-0.671	-0.845	27.815	0.151	0.151	0.000	0.000	0.000	0.000
23	C	24	LYS	1	0.875	0.925	28.138	-0.175	-0.175	0.000	0.000	0.000	0.000
24	C	25	LYS	1	0.919	0.973	26.315	-0.175	-0.175	0.000	0.000	0.000	0.000
25	C	26	LEU	0	0.013	0.006	22.154	0.019	0.019	0.000	0.000	0.000	0.000
26	C	27	ILE	0	0.061	0.035	21.617	0.019	0.019	0.000	0.000	0.000	0.000
27	C	28	LYS	1	0.880	0.922	20.276	-0.260	-0.260	0.000	0.000	0.000	0.000
28	C	29	GLU	-1	-0.906	-0.934	19.777	0.317	0.317	0.000	0.000	0.000	0.000
29	C	30	VAL	0	0.082	0.047	16.259	0.031	0.031	0.000	0.000	0.000	0.000
30	C	31	ILE	0	0.010	0.002	15.754	0.054	0.054	0.000	0.000	0.000	0.000
31	C	32	LYS	1	0.824	0.903	15.363	-0.308	-0.308	0.000	0.000	0.000	0.000
32	C	33	ASP	-1	-0.820	-0.902	13.134	0.568	0.568	0.000	0.000	0.000	0.000
33	C	34	ILE	0	0.045	0.034	11.243	0.096	0.096	0.000	0.000	0.000	0.000
34	C	35	GLN	0	0.042	0.028	10.426	0.116	0.116	0.000	0.000	0.000	0.000
35	C	36	ARG	1	0.835	0.897	11.036	-0.588	-0.588	0.000	0.000	0.000	0.000
36	C	37	ALA	0	-0.002	0.011	7.155	0.084	0.084	0.000	0.000	0.000	0.000
37	C	38	LEU	0	0.047	0.012	6.496	0.259	0.259	0.000	0.000	0.000	0.000
38	C	39	ILE	0	-0.014	-0.010	7.613	0.140	0.140	0.000	0.000	0.000	0.000
39	C	40	GLN	0	-0.042	-0.024	7.491	-0.076	-0.076	0.000	0.000	0.000	0.000
40	C	41	ALA	0	-0.002	0.020	3.501	-0.192	0.077	0.009	-0.082	-0.197	0.000
41	C	42	ASP	-1	-0.809	-0.903	4.836	1.209	1.343	-0.001	-0.004	-0.128	0.000
42	C	43	VAL	0	0.011	0.013	7.388	0.089	0.089	0.000	0.000	0.000	0.000
43	C	44	ASN	0	0.008	0.010	9.693	-0.265	-0.265	0.000	0.000	0.000	0.000
44	C	45	VAL	0	0.057	0.019	13.428	-0.018	-0.018	0.000	0.000	0.000	0.000
45	C	46	LYS	1	0.943	0.972	14.774	-0.441	-0.441	0.000	0.000	0.000	0.000
46	C	47	LEU	0	-0.008	-0.002	13.249	-0.071	-0.071	0.000	0.000	0.000	0.000
47	C	48	VAL	0	0.014	0.020	11.680	-0.048	-0.048	0.000	0.000	0.000	0.000
48	C	49	LEU	0	0.007	-0.001	14.406	-0.059	-0.059	0.000	0.000	0.000	0.000
49	C	50	LYS	1	0.901	0.955	17.876	-0.459	-0.459	0.000	0.000	0.000	0.000
50	C	51	MET	0	0.043	0.041	13.518	-0.004	-0.004	0.000	0.000	0.000	0.000
51	C	52	SER	0	-0.014	-0.038	16.765	-0.030	-0.030	0.000	0.000	0.000	0.000
52	C	53	LYS	1	0.949	0.975	18.233	-0.303	-0.303	0.000	0.000	0.000	0.000
53	C	54	GLU	-1	-0.833	-0.892	20.633	0.233	0.233	0.000	0.000	0.000	0.000
54	C	55	ILE	0	0.022	0.018	16.276	-0.024	-0.024	0.000	0.000	0.000	0.000
55	C	56	GLU	-1	-0.865	-0.927	20.889	0.251	0.251	0.000	0.000	0.000	0.000
56	C	57	ARG	1	0.776	0.879	23.638	-0.240	-0.240	0.000	0.000	0.000	0.000
57	C	58	ARG	1	0.955	0.933	21.633	-0.240	-0.240	0.000	0.000	0.000	0.000
58	C	59	ALA	0	0.061	0.034	22.751	-0.018	-0.018	0.000	0.000	0.000	0.000
59	C	60	LEU	0	-0.166	-0.085	24.647	-0.011	-0.011	0.000	0.000	0.000	0.000
60	C	61	GLU	-1	-0.970	-0.997	27.192	0.164	0.164	0.000	0.000	0.000	0.000
61	C	62	GLU	-1	-0.868	-0.922	28.457	0.138	0.138	0.000	0.000	0.000	0.000
62	C	63	LYS	1	0.817	0.928	27.618	-0.141	-0.141	0.000	0.000	0.000	0.000
63	C	64	THR	0	0.021	-0.006	29.356	-0.010	-0.010	0.000	0.000	0.000	0.000
64	C	65	PRO	0	-0.065	-0.052	29.947	0.005	0.005	0.000	0.000	0.000	0.000
65	C	66	LYS	1	0.881	0.928	30.274	-0.071	-0.071	0.000	0.000	0.000	0.000
66	C	67	GLY	0	0.072	0.053	29.126	0.010	0.010	0.000	0.000	0.000	0.000
67	C	68	LEU	0	0.055	0.024	24.772	-0.002	-0.002	0.000	0.000	0.000	0.000
68	C	69	SER	0	-0.027	0.004	28.267	-0.009	-0.009	0.000	0.000	0.000	0.000
69	C	70	LYN	0	-0.043	-0.014	27.249	0.011	0.011	0.000	0.000	0.000	0.000
70	C	71	LYS	1	0.842	0.901	23.503	-0.039	-0.039	0.000	0.000	0.000	0.000
71	C	72	GLU	-1	-0.734	-0.861	22.727	0.069	0.069	0.000	0.000	0.000	0.000
72	C	73	HIS	0	0.014	0.016	22.708	0.021	0.021	0.000	0.000	0.000	0.000
73	C	74	ILE	0	-0.002	-0.001	19.955	0.016	0.016	0.000	0.000	0.000	0.000
74	C	75	ILE	0	-0.011	-0.005	17.733	0.035	0.035	0.000	0.000	0.000	0.000
75	C	76	LYS	1	0.973	0.994	18.069	-0.114	-0.114	0.000	0.000	0.000	0.000
76	C	77	ILE	0	-0.055	-0.023	19.569	0.021	0.021	0.000	0.000	0.000	0.000
77	C	78	VAL	0	-0.023	-0.022	14.515	0.040	0.040	0.000	0.000	0.000	0.000
78	C	79	TYR	0	0.008	0.007	13.717	0.093	0.093	0.000	0.000	0.000	0.000
79	C	80	GLU	-1	-0.876	-0.946	15.161	0.235	0.235	0.000	0.000	0.000	0.000
80	C	81	GLU	-1	-0.818	-0.893	17.102	0.380	0.380	0.000	0.000	0.000	0.000
81	C	82	LEU	0	-0.031	-0.027	9.405	0.091	0.091	0.000	0.000	0.000	0.000
82	C	83	VAL	0	0.005	-0.003	12.295	0.147	0.147	0.000	0.000	0.000	0.000
83	C	84	LYS	1	0.870	0.940	13.183	-0.277	-0.277	0.000	0.000	0.000	0.000
84	C	85	LEU	0	-0.095	-0.037	10.785	0.036	0.036	0.000	0.000	0.000	0.000
85	C	86	LEU	0	-0.029	-0.034	7.082	0.236	0.236	0.000	0.000	0.000	0.000
86	C	87	GLY	0	0.003	-0.008	10.655	0.025	0.025	0.000	0.000	0.000	0.000
87	C	88	GLU	-1	-0.918	-0.948	13.334	0.251	0.251	0.000	0.000	0.000	0.000
88	C	89	GLU	-1	-0.843	-0.948	16.463	0.066	0.066	0.000	0.000	0.000	0.000
89	C	90	ALA	0	-0.020	0.003	16.771	0.014	0.014	0.000	0.000	0.000	0.000
90	C	91	LYN	0	-0.048	-0.013	14.162	-0.001	-0.001	0.000	0.000	0.000	0.000
91	C	92	LYS	1	0.858	0.931	16.335	-0.079	-0.079	0.000	0.000	0.000	0.000
92	C	93	LEU	0	-0.069	-0.031	17.743	-0.002	-0.002	0.000	0.000	0.000	0.000
93	C	94	GLU	-1	-0.803	-0.884	19.780	0.010	0.010	0.000	0.000	0.000	0.000
94	C	95	LEU	0	-0.014	-0.020	22.112	-0.017	-0.017	0.000	0.000	0.000	0.000
95	C	96	ASN	0	0.002	-0.022	25.228	0.000	0.000	0.000	0.000	0.000	0.000
96	C	97	PRO	0	-0.002	0.029	28.831	-0.002	-0.002	0.000	0.000	0.000	0.000
97	C	98	LYS	1	0.851	0.908	31.837	0.032	0.032	0.000	0.000	0.000	0.000
98	C	99	LYS	1	0.806	0.899	32.966	0.074	0.074	0.000	0.000	0.000	0.000
99	C	100	GLN	0	0.051	0.013	32.111	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	101	ASN	0	-0.018	-0.008	27.421	0.006	0.006	0.000	0.000	0.000	0.000
101	C	102	VAL	0	-0.020	-0.022	28.263	-0.011	-0.011	0.000	0.000	0.000	0.000
102	C	103	ILE	0	0.038	0.027	21.447	0.009	0.009	0.000	0.000	0.000	0.000
103	C	104	LEU	0	0.019	0.006	24.413	-0.014	-0.014	0.000	0.000	0.000	0.000
104	C	105	LEU	0	-0.035	-0.007	18.280	0.008	0.008	0.000	0.000	0.000	0.000
105	C	106	VAL	0	0.051	0.008	20.105	0.000	0.000	0.000	0.000	0.000	0.000
106	C	107	GLY	0	0.059	0.013	17.912	0.012	0.012	0.000	0.000	0.000	0.000
107	C	108	ILE	0	-0.007	0.017	17.051	-0.028	-0.028	0.000	0.000	0.000	0.000
108	C	109	GLN	0	0.092	0.055	17.314	-0.035	-0.035	0.000	0.000	0.000	0.000
109	C	110	GLY	0	-0.036	-0.030	16.228	0.030	0.030	0.000	0.000	0.000	0.000
110	C	111	SER	0	0.025	0.010	13.247	-0.091	-0.091	0.000	0.000	0.000	0.000
111	C	112	GLY	0	-0.025	-0.013	13.157	-0.077	-0.077	0.000	0.000	0.000	0.000
112	C	113	LYN	0	-0.024	-0.001	14.089	-0.022	-0.022	0.000	0.000	0.000	0.000
113	C	114	THR	0	0.074	0.036	17.225	-0.014	-0.014	0.000	0.000	0.000	0.000
114	C	115	THR	0	0.008	0.002	16.058	-0.005	-0.005	0.000	0.000	0.000	0.000
115	C	116	THR	0	-0.044	-0.044	13.815	-0.083	-0.083	0.000	0.000	0.000	0.000
116	C	117	ALA	0	0.086	0.069	16.361	0.008	0.008	0.000	0.000	0.000	0.000
117	C	118	ALA	0	-0.007	-0.005	19.987	0.004	0.004	0.000	0.000	0.000	0.000
118	C	119	LYS	1	0.859	0.922	12.479	0.608	0.608	0.000	0.000	0.000	0.000
119	C	120	LEU	0	0.042	0.028	17.031	-0.012	-0.012	0.000	0.000	0.000	0.000
120	C	121	ALA	0	0.025	0.018	18.177	0.016	0.016	0.000	0.000	0.000	0.000
121	C	122	ARG	1	0.800	0.873	18.096	0.456	0.456	0.000	0.000	0.000	0.000
122	C	123	TYR	0	0.003	0.001	16.517	-0.010	-0.010	0.000	0.000	0.000	0.000
123	C	124	ILE	0	0.032	-0.005	18.896	0.016	0.016	0.000	0.000	0.000	0.000
124	C	125	GLN	0	0.002	-0.001	21.957	-0.001	-0.001	0.000	0.000	0.000	0.000
125	C	126	LYS	1	0.883	0.948	17.155	0.463	0.463	0.000	0.000	0.000	0.000
126	C	127	ARG	1	0.914	0.975	18.947	0.171	0.171	0.000	0.000	0.000	0.000
127	C	128	GLY	0	0.045	0.034	23.054	0.019	0.019	0.000	0.000	0.000	0.000
128	C	129	LEU	0	-0.051	-0.016	25.770	0.013	0.013	0.000	0.000	0.000	0.000
129	C	130	LYS	1	0.870	0.926	27.397	0.108	0.108	0.000	0.000	0.000	0.000
130	C	131	PRO	0	0.001	0.009	24.234	0.012	0.012	0.000	0.000	0.000	0.000
131	C	132	ALA	0	-0.021	-0.010	26.925	-0.007	-0.007	0.000	0.000	0.000	0.000
132	C	133	LEU	0	-0.011	-0.010	23.197	0.002	0.002	0.000	0.000	0.000	0.000
133	C	134	ILE	0	-0.001	-0.011	27.281	0.004	0.004	0.000	0.000	0.000	0.000
134	C	135	ALA	0	-0.013	-0.004	27.459	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	136	ALA	0	0.036	0.018	28.165	0.004	0.004	0.000	0.000	0.000	0.000
136	C	137	ASP	-1	-0.786	-0.897	25.951	-0.071	-0.071	0.000	0.000	0.000	0.000
137	C	138	THR	0	-0.042	-0.005	28.790	-0.004	-0.004	0.000	0.000	0.000	0.000
138	C	139	TYR	0	-0.072	-0.046	23.834	-0.016	-0.016	0.000	0.000	0.000	0.000
139	C	140	ARG	1	0.870	0.930	20.891	0.237	0.237	0.000	0.000	0.000	0.000
140	C	141	PRO	0	0.116	0.040	27.756	-0.013	-0.013	0.000	0.000	0.000	0.000
141	C	142	ALA	0	0.039	0.023	25.939	-0.006	-0.006	0.000	0.000	0.000	0.000
142	C	143	ALA	0	-0.092	-0.052	24.157	-0.025	-0.025	0.000	0.000	0.000	0.000
143	C	144	TYR	0	0.064	0.025	25.105	-0.021	-0.021	0.000	0.000	0.000	0.000
144	C	145	GLU	-1	-0.888	-0.945	26.858	-0.195	-0.195	0.000	0.000	0.000	0.000
145	C	146	GLN	0	0.000	0.020	20.958	-0.023	-0.023	0.000	0.000	0.000	0.000
146	C	147	LEU	0	0.003	0.013	21.890	-0.027	-0.027	0.000	0.000	0.000	0.000
147	C	148	LYS	1	0.818	0.890	24.092	0.163	0.163	0.000	0.000	0.000	0.000
148	C	149	GLN	0	0.016	-0.016	25.328	0.003	0.003	0.000	0.000	0.000	0.000
149	C	150	LEU	0	-0.064	-0.022	19.562	-0.016	-0.016	0.000	0.000	0.000	0.000
150	C	151	ALA	0	0.009	-0.007	23.468	-0.006	-0.006	0.000	0.000	0.000	0.000
151	C	152	GLU	-1	-0.758	-0.854	26.026	-0.170	-0.170	0.000	0.000	0.000	0.000
152	C	153	LYS	1	0.843	0.941	22.323	0.348	0.348	0.000	0.000	0.000	0.000
153	C	154	ILE	0	-0.053	-0.024	22.863	-0.011	-0.011	0.000	0.000	0.000	0.000
154	C	155	HIS	0	0.048	0.029	26.333	0.023	0.023	0.000	0.000	0.000	0.000
155	C	156	VAL	0	0.006	0.014	24.678	0.013	0.013	0.000	0.000	0.000	0.000
156	C	157	PRO	0	0.007	0.006	28.028	-0.002	-0.002	0.000	0.000	0.000	0.000
157	C	158	ILE	0	0.005	-0.003	27.214	-0.001	-0.001	0.000	0.000	0.000	0.000
158	C	159	TYR	0	-0.025	-0.018	30.266	0.004	0.004	0.000	0.000	0.000	0.000
159	C	160	GLY	0	0.027	0.003	30.904	-0.005	-0.005	0.000	0.000	0.000	0.000
160	C	161	ASP	-1	-0.845	-0.893	32.273	-0.083	-0.083	0.000	0.000	0.000	0.000
161	C	162	GLU	-1	-0.904	-0.950	33.258	-0.097	-0.097	0.000	0.000	0.000	0.000
162	C	163	THR	0	-0.009	-0.023	35.207	0.003	0.003	0.000	0.000	0.000	0.000
163	C	164	ARG	1	0.818	0.918	37.795	0.072	0.072	0.000	0.000	0.000	0.000
164	C	165	THR	0	0.007	-0.004	33.728	-0.002	-0.002	0.000	0.000	0.000	0.000
165	C	166	LYS	1	0.880	0.937	35.723	0.039	0.039	0.000	0.000	0.000	0.000
166	C	167	SER	0	0.058	0.031	31.790	-0.003	-0.003	0.000	0.000	0.000	0.000
167	C	168	PRO	0	-0.004	-0.004	33.826	-0.001	-0.001	0.000	0.000	0.000	0.000
168	C	169	VAL	0	-0.041	-0.037	36.013	0.003	0.003	0.000	0.000	0.000	0.000
169	C	170	ASP	-1	-0.878	-0.927	34.963	-0.052	-0.052	0.000	0.000	0.000	0.000
170	C	171	ILE	0	0.040	0.002	31.060	-0.005	-0.005	0.000	0.000	0.000	0.000
171	C	172	VAL	0	0.021	0.023	33.904	-0.001	-0.001	0.000	0.000	0.000	0.000
172	C	173	LYS	1	0.836	0.927	36.998	0.049	0.049	0.000	0.000	0.000	0.000
173	C	174	GLU	-1	-0.792	-0.903	33.286	-0.064	-0.064	0.000	0.000	0.000	0.000
174	C	175	GLY	0	0.038	0.022	34.206	-0.004	-0.004	0.000	0.000	0.000	0.000
175	C	176	MET	0	-0.082	-0.042	35.075	-0.001	-0.001	0.000	0.000	0.000	0.000
176	C	177	GLU	-1	-0.844	-0.911	36.114	-0.083	-0.083	0.000	0.000	0.000	0.000
177	C	178	LYS	1	0.817	0.901	31.449	0.095	0.095	0.000	0.000	0.000	0.000
178	C	179	PHE	0	0.057	0.018	34.690	-0.004	-0.004	0.000	0.000	0.000	0.000
179	C	180	LYS	1	0.907	0.947	36.116	0.062	0.062	0.000	0.000	0.000	0.000
180	C	181	LYS	1	0.833	0.909	33.294	0.113	0.113	0.000	0.000	0.000	0.000
181	C	182	ALA	0	-0.001	0.014	31.101	-0.005	-0.005	0.000	0.000	0.000	0.000
182	C	183	ASP	-1	-0.781	-0.875	29.764	-0.082	-0.082	0.000	0.000	0.000	0.000
183	C	184	VAL	0	-0.031	-0.006	25.397	0.008	0.008	0.000	0.000	0.000	0.000
184	C	185	LEU	0	-0.014	0.004	28.203	-0.012	-0.012	0.000	0.000	0.000	0.000
185	C	186	ILE	0	-0.014	-0.008	21.818	0.006	0.006	0.000	0.000	0.000	0.000
186	C	187	ILE	0	0.013	-0.005	24.839	-0.008	-0.008	0.000	0.000	0.000	0.000
187	C	188	ASP	-1	-0.792	-0.901	22.507	-0.152	-0.152	0.000	0.000	0.000	0.000
188	C	189	THR	0	0.016	-0.014	24.150	0.005	0.005	0.000	0.000	0.000	0.000
189	C	190	ALA	0	-0.053	-0.021	21.775	0.018	0.018	0.000	0.000	0.000	0.000
190	C	191	GLY	0	0.064	0.053	23.760	-0.017	-0.017	0.000	0.000	0.000	0.000
191	C	192	ARG	1	0.861	0.937	23.832	0.076	0.076	0.000	0.000	0.000	0.000
192	C	193	HIS	0	-0.044	-0.022	23.802	0.008	0.008	0.000	0.000	0.000	0.000
193	C	194	LYS	1	0.874	0.926	16.609	0.015	0.015	0.000	0.000	0.000	0.000
194	C	195	GLU	-1	-0.933	-0.968	20.637	0.106	0.106	0.000	0.000	0.000	0.000
195	C	196	GLH	0	-0.020	-0.039	19.339	-0.006	-0.006	0.000	0.000	0.000	0.000
196	C	197	LYS	1	0.981	0.984	22.813	-0.121	-0.121	0.000	0.000	0.000	0.000
197	C	198	GLY	0	0.040	0.027	26.548	-0.005	-0.005	0.000	0.000	0.000	0.000
198	C	199	LEU	0	0.005	0.015	21.004	-0.004	-0.004	0.000	0.000	0.000	0.000
199	C	200	LEU	0	-0.020	-0.026	22.903	-0.006	-0.006	0.000	0.000	0.000	0.000
200	C	201	GLU	-1	-0.901	-0.944	26.578	0.051	0.051	0.000	0.000	0.000	0.000
201	C	202	GLU	-1	-0.840	-0.921	27.658	-0.019	-0.019	0.000	0.000	0.000	0.000
202	C	203	MET	0	-0.003	0.003	25.012	-0.003	-0.003	0.000	0.000	0.000	0.000
203	C	204	LYS	1	0.824	0.903	28.058	-0.039	-0.039	0.000	0.000	0.000	0.000
204	C	205	GLN	0	0.001	-0.005	31.063	-0.005	-0.005	0.000	0.000	0.000	0.000
205	C	206	ILE	0	0.006	-0.001	28.788	-0.003	-0.003	0.000	0.000	0.000	0.000
206	C	207	LYS	1	0.893	0.955	27.915	-0.072	-0.072	0.000	0.000	0.000	0.000
207	C	208	GLU	-1	-0.855	-0.899	31.158	0.031	0.031	0.000	0.000	0.000	0.000
208	C	209	ILE	0	-0.061	-0.020	33.775	-0.002	-0.002	0.000	0.000	0.000	0.000
209	C	210	THR	0	-0.011	-0.017	31.459	-0.010	-0.010	0.000	0.000	0.000	0.000
210	C	211	ASN	0	-0.045	-0.020	32.567	0.003	0.003	0.000	0.000	0.000	0.000
211	C	212	PRO	0	-0.011	-0.003	27.014	-0.003	-0.003	0.000	0.000	0.000	0.000
212	C	213	ASP	-1	-0.828	-0.893	26.262	-0.017	-0.017	0.000	0.000	0.000	0.000
213	C	214	GLU	-1	-0.804	-0.881	20.199	0.072	0.072	0.000	0.000	0.000	0.000
214	C	215	ILE	0	-0.030	-0.018	22.410	-0.015	-0.015	0.000	0.000	0.000	0.000
215	C	216	ILE	0	0.012	-0.001	16.766	0.020	0.020	0.000	0.000	0.000	0.000
216	C	217	LEU	0	0.017	0.010	16.384	-0.023	-0.023	0.000	0.000	0.000	0.000
217	C	218	VAL	0	-0.035	-0.022	13.422	0.041	0.041	0.000	0.000	0.000	0.000
218	C	219	ILE	0	0.003	0.003	11.554	0.009	0.009	0.000	0.000	0.000	0.000
219	C	220	ASP	-1	-0.834	-0.936	9.192	-0.249	-0.249	0.000	0.000	0.000	0.000
220	C	221	GLY	0	0.039	0.007	5.092	0.434	0.434	0.000	0.000	0.000	0.000
221	C	222	THR	0	0.058	0.021	6.047	0.091	0.091	0.000	0.000	0.000	0.000
222	C	223	ILE	0	-0.088	-0.033	7.258	0.030	0.030	0.000	0.000	0.000	0.000
223	C	224	GLY	0	0.008	0.002	7.289	-0.038	-0.038	0.000	0.000	0.000	0.000
224	C	225	GLN	0	-0.027	-0.038	8.311	0.014	0.014	0.000	0.000	0.000	0.000
225	C	226	GLN	0	0.007	-0.001	10.929	-0.125	-0.125	0.000	0.000	0.000	0.000
226	C	227	ALA	0	0.039	0.013	10.564	-0.110	-0.110	0.000	0.000	0.000	0.000
227	C	228	GLY	0	0.070	0.042	12.511	-0.081	-0.081	0.000	0.000	0.000	0.000
228	C	229	ILE	0	-0.070	-0.047	14.563	-0.088	-0.088	0.000	0.000	0.000	0.000
229	C	230	GLN	0	0.006	0.006	15.285	-0.074	-0.074	0.000	0.000	0.000	0.000
230	C	231	ALA	0	0.049	0.041	15.029	-0.060	-0.060	0.000	0.000	0.000	0.000
231	C	232	LYS	1	0.870	0.925	17.049	-0.534	-0.534	0.000	0.000	0.000	0.000
232	C	233	ALA	0	-0.026	-0.009	19.999	-0.034	-0.034	0.000	0.000	0.000	0.000
233	C	234	PHE	0	0.004	0.010	19.174	-0.027	-0.027	0.000	0.000	0.000	0.000
234	C	235	LYS	1	0.860	0.910	20.746	-0.228	-0.228	0.000	0.000	0.000	0.000
235	C	236	GLU	-1	-0.880	-0.928	22.490	0.182	0.182	0.000	0.000	0.000	0.000
236	C	237	ALA	0	0.002	0.016	25.017	-0.017	-0.017	0.000	0.000	0.000	0.000
237	C	238	VAL	0	-0.073	-0.043	22.632	-0.024	-0.024	0.000	0.000	0.000	0.000
238	C	239	GLY	0	0.014	0.026	25.921	0.013	0.013	0.000	0.000	0.000	0.000
239	C	240	GLU	-1	-0.850	-0.931	23.806	0.147	0.147	0.000	0.000	0.000	0.000
240	C	241	ILE	0	0.009	0.022	23.508	0.005	0.005	0.000	0.000	0.000	0.000
241	C	242	GLY	0	-0.005	-0.012	21.534	-0.016	-0.016	0.000	0.000	0.000	0.000
242	C	243	SER	0	-0.052	-0.040	16.891	0.027	0.027	0.000	0.000	0.000	0.000
243	C	244	ILE	0	-0.006	-0.014	11.860	-0.005	-0.005	0.000	0.000	0.000	0.000
244	C	245	ILE	0	-0.012	0.001	11.294	-0.029	-0.029	0.000	0.000	0.000	0.000
245	C	246	VAL	0	0.004	0.016	7.119	0.011	0.011	0.000	0.000	0.000	0.000
246	C	247	THR	0	-0.026	-0.023	7.598	-0.272	-0.272	0.000	0.000	0.000	0.000
247	C	248	LYS	1	0.871	0.932	7.205	0.942	0.942	0.000	0.000	0.000	0.000
248	C	249	LEU	0	0.003	-0.004	2.240	-1.032	-0.047	2.302	-0.642	-2.645	0.003
249	C	250	ASP	-1	-0.874	-0.921	2.387	-14.905	-12.560	2.958	-2.333	-2.970	-0.036
250	C	251	GLY	0	-0.020	0.002	4.854	0.561	0.671	-0.001	-0.006	-0.103	0.000
251	C	252	SER	0	-0.055	-0.061	3.649	1.477	1.818	0.001	-0.077	-0.265	0.000
252	C	253	ALA	0	-0.001	0.012	2.557	-6.452	-4.380	2.931	-1.928	-3.074	-0.012
253	C	254	LYS	1	0.855	0.927	1.897	-6.793	-9.493	10.052	-3.786	-3.565	-0.039
254	C	255	GLY	0	0.056	0.027	2.900	-3.224	-3.233	2.562	-0.836	-1.717	0.001
255	C	256	GLY	0	0.069	0.034	2.716	2.486	-1.582	6.258	0.361	-2.550	0.003
256	C	257	GLY	0	0.015	0.009	4.179	-2.193	-2.442	0.036	0.358	-0.144	0.002
257	C	258	ALA	0	-0.031	0.007	6.287	-0.614	-0.614	0.000	0.000	0.000	0.000
258	C	259	LEU	0	0.030	0.012	4.283	-0.887	-0.684	0.003	-0.039	-0.167	0.000
259	C	260	SER	0	0.011	-0.012	7.859	-0.693	-0.693	0.000	0.000	0.000	0.000
260	C	261	ALA	0	-0.026	-0.013	10.068	-0.329	-0.329	0.000	0.000	0.000	0.000
261	C	262	VAL	0	-0.014	-0.015	11.106	-0.229	-0.229	0.000	0.000	0.000	0.000
262	C	263	ALA	0	0.026	0.042	12.020	-0.162	-0.162	0.000	0.000	0.000	0.000
263	C	264	GLU	-1	-0.889	-0.925	13.731	0.521	0.521	0.000	0.000	0.000	0.000
264	C	265	THR	0	-0.110	-0.061	15.823	-0.123	-0.123	0.000	0.000	0.000	0.000
265	C	266	LYS	1	0.847	0.894	17.442	-0.179	-0.179	0.000	0.000	0.000	0.000
266	C	267	ALA	0	0.001	0.010	17.151	-0.043	-0.043	0.000	0.000	0.000	0.000
267	C	268	PRO	0	0.021	0.010	16.019	0.065	0.065	0.000	0.000	0.000	0.000
268	C	269	ILE	0	0.006	0.018	9.596	-0.027	-0.027	0.000	0.000	0.000	0.000
269	C	270	LYS	1	0.814	0.896	13.057	-0.108	-0.108	0.000	0.000	0.000	0.000
270	C	271	PHE	0	-0.029	-0.017	11.421	-0.083	-0.083	0.000	0.000	0.000	0.000
271	C	272	ILE	0	0.011	0.009	5.481	0.216	0.216	0.000	0.000	0.000	0.000
272	C	273	GLY	0	-0.021	-0.017	7.597	-0.122	-0.122	0.000	0.000	0.000	0.000
273	C	274	ILE	0	-0.030	-0.008	5.348	-0.265	-0.265	0.000	0.000	0.000	0.000
274	C	275	GLY	0	0.087	0.037	6.297	-0.621	-0.621	0.000	0.000	0.000	0.000
275	C	276	GLU	-1	-0.972	-0.982	9.141	-1.141	-1.141	0.000	0.000	0.000	0.000
276	C	277	GLY	0	-0.003	0.001	12.827	0.160	0.160	0.000	0.000	0.000	0.000
277	C	278	ILE	0	-0.007	-0.013	13.506	-0.073	-0.073	0.000	0.000	0.000	0.000
278	C	279	ASP	-1	-0.852	-0.905	14.989	-0.465	-0.465	0.000	0.000	0.000	0.000
279	C	280	ASP	-1	-0.797	-0.868	9.680	-1.641	-1.641	0.000	0.000	0.000	0.000
280	C	281	LEU	0	-0.021	-0.021	10.237	-0.172	-0.172	0.000	0.000	0.000	0.000
281	C	282	GLU	-1	-0.822	-0.885	9.654	-0.704	-0.704	0.000	0.000	0.000	0.000
282	C	283	PRO	0	-0.004	-0.021	10.762	-0.001	-0.001	0.000	0.000	0.000	0.000
283	C	284	PHE	0	-0.026	-0.009	6.528	-0.057	-0.057	0.000	0.000	0.000	0.000
284	C	285	ASP	-1	-0.767	-0.884	10.520	-0.069	-0.069	0.000	0.000	0.000	0.000
285	C	286	PRO	0	-0.013	-0.009	9.850	-0.091	-0.091	0.000	0.000	0.000	0.000
286	C	287	LYS	1	0.960	0.973	10.560	-0.229	-0.229	0.000	0.000	0.000	0.000
287	C	288	LYS	1	0.878	0.931	10.824	0.361	0.361	0.000	0.000	0.000	0.000
288	C	289	PHE	0	-0.013	0.000	2.366	-0.831	-0.244	0.639	-0.156	-1.070	0.000
289	C	290	ILE	0	0.001	-0.014	7.544	-0.159	-0.159	0.000	0.000	0.000	0.000
290	C	291	SER	0	0.009	0.023	9.780	-0.070	-0.070	0.000	0.000	0.000	0.000
291	C	292	ARG	1	0.779	0.842	6.637	1.629	1.629	0.000	0.000	0.000	0.000
292	C	293	LEU	0	-0.055	-0.007	4.325	-0.306	-0.141	-0.001	-0.024	-0.140	0.000
293	C	294	LEU	0	-0.043	-0.038	7.075	0.133	0.133	0.000	0.000	0.000	0.000
294	C	295	GLY	0	0.013	0.019	10.595	0.038	0.038	0.000	0.000	0.000	0.000
295	C	296	MET	0	-0.095	-0.053	12.376	0.070	0.070	0.000	0.000	0.000	0.000
296	C	297	GLY	0	0.008	0.019	16.134	-0.043	-0.043	0.000	0.000	0.000	0.000
297	C	298	ASP	-1	-0.871	-0.941	15.460	-0.125	-0.125	0.000	0.000	0.000	0.000
298	C	299	LEU	0	-0.010	0.000	15.352	0.027	0.027	0.000	0.000	0.000	0.000
299	C	300	GLU	-1	-0.861	-0.934	18.370	-0.033	-0.033	0.000	0.000	0.000	0.000
300	C	301	SER	0	-0.102	-0.068	19.549	-0.001	-0.001	0.000	0.000	0.000	0.000
301	C	302	LEU	0	-0.037	-0.038	21.710	0.014	0.014	0.000	0.000	0.000	0.000
302	C	303	LEU	0	0.037	0.030	23.204	0.010	0.010	0.000	0.000	0.000	0.000
303	C	304	GLU	-1	-0.837	-0.893	26.487	-0.031	-0.031	0.000	0.000	0.000	0.000
304	C	305	LYS	1	0.729	0.831	28.268	-0.025	-0.025	0.000	0.000	0.000	0.000
305	C	306	ALA	0	0.015	-0.017	27.086	0.010	0.010	0.000	0.000	0.000	0.000
306	C	307	GLU	-1	-0.879	-0.935	28.641	0.044	0.044	0.000	0.000	0.000	0.000
307	C	308	ASP	-1	-0.870	-0.912	31.075	0.025	0.025	0.000	0.000	0.000	0.000
308	C	309	MET	0	-0.074	0.009	30.313	0.000	0.000	0.000	0.000	0.000	0.000
309	C	310	VAL	0	0.078	0.043	33.613	0.008	0.008	0.000	0.000	0.000	0.000
310	C	311	ASP	-1	-0.861	-0.916	35.392	0.056	0.056	0.000	0.000	0.000	0.000
311	C	312	GLU	-1	-0.814	-0.880	37.634	0.058	0.058	0.000	0.000	0.000	0.000
312	C	313	LYS	1	0.824	0.901	40.228	-0.043	-0.043	0.000	0.000	0.000	0.000
313	C	314	THR	0	-0.012	-0.033	39.607	-0.004	-0.004	0.000	0.000	0.000	0.000
314	C	315	GLH	0	0.003	-0.003	37.776	-0.004	-0.004	0.000	0.000	0.000	0.000
315	C	316	GLU	-1	-0.816	-0.895	41.272	0.031	0.031	0.000	0.000	0.000	0.000
316	C	317	SER	0	-0.091	-0.068	44.566	-0.002	-0.002	0.000	0.000	0.000	0.000
317	C	318	ILE	0	0.007	0.003	40.360	-0.002	-0.002	0.000	0.000	0.000	0.000
318	C	319	ASP	-1	-0.827	-0.908	44.402	0.010	0.010	0.000	0.000	0.000	0.000
319	C	320	ALA	0	-0.014	0.014	46.015	-0.001	-0.001	0.000	0.000	0.000	0.000
320	C	321	ILE	0	-0.092	-0.039	47.867	-0.001	-0.001	0.000	0.000	0.000	0.000
321	C	322	MET	0	-0.072	-0.025	42.414	-0.003	-0.003	0.000	0.000	0.000	0.000
322	C	323	ARG	1	0.888	0.932	47.733	-0.004	-0.004	0.000	0.000	0.000	0.000
323	C	324	GLY	0	-0.001	0.005	49.792	-0.001	-0.001	0.000	0.000	0.000	0.000
324	C	325	LYN	0	0.048	0.035	46.534	-0.002	-0.002	0.000	0.000	0.000	0.000
325	C	326	PHE	0	0.081	0.040	39.144	-0.003	-0.003	0.000	0.000	0.000	0.000
326	C	327	THR	0	0.008	-0.001	41.786	0.001	0.001	0.000	0.000	0.000	0.000
327	C	328	LEU	0	-0.015	-0.013	35.855	0.001	0.001	0.000	0.000	0.000	0.000
328	C	329	ASN	0	-0.008	-0.007	40.013	0.002	0.002	0.000	0.000	0.000	0.000
329	C	330	GLU	-1	-0.835	-0.912	42.822	0.003	0.003	0.000	0.000	0.000	0.000
330	C	331	LEU	0	-0.046	-0.034	36.407	0.002	0.002	0.000	0.000	0.000	0.000
331	C	332	MET	0	-0.003	0.016	40.118	0.003	0.003	0.000	0.000	0.000	0.000
332	C	333	THR	0	0.034	-0.003	41.054	0.002	0.002	0.000	0.000	0.000	0.000
333	C	334	GLN	0	-0.131	-0.090	42.304	0.004	0.004	0.000	0.000	0.000	0.000
334	C	335	LEU	0	-0.127	-0.076	36.861	0.001	0.001	0.000	0.000	0.000	0.000
335	C	336	GLU	-1	-0.792	-0.884	40.967	0.040	0.040	0.000	0.000	0.000	0.000
336	C	337	ALA	0	-0.013	0.008	43.998	-0.001	-0.001	0.000	0.000	0.000	0.000
337	C	338	ILE	0	-0.103	-0.046	41.777	-0.001	-0.001	0.000	0.000	0.000	0.000
338	C	339	GLU	-1	-0.744	-0.880	39.977	0.034	0.034	0.000	0.000	0.000	0.000
339	C	340	ASN	0	-0.035	-0.032	42.130	-0.001	-0.001	0.000	0.000	0.000	0.000
340	C	341	MET	0	-0.089	-0.022	45.580	-0.002	-0.002	0.000	0.000	0.000	0.000
341	C	365	LEU	0	-0.014	-0.016	48.544	0.000	0.000	0.000	0.000	0.000	0.000
342	C	366	THR	0	0.026	0.014	50.314	0.001	0.001	0.000	0.000	0.000	0.000
343	C	367	GLU	-1	-0.762	-0.873	46.051	0.020	0.020	0.000	0.000	0.000	0.000
344	C	368	ALA	0	-0.016	-0.017	45.505	-0.001	-0.001	0.000	0.000	0.000	0.000
345	C	369	LYS	1	0.810	0.896	45.816	-0.005	-0.005	0.000	0.000	0.000	0.000
346	C	370	ILE	0	0.065	0.043	43.655	-0.003	-0.003	0.000	0.000	0.000	0.000
347	C	371	LYS	1	0.948	0.979	37.239	-0.023	-0.023	0.000	0.000	0.000	0.000
348	C	372	LYS	1	0.836	0.899	41.247	-0.002	-0.002	0.000	0.000	0.000	0.000
349	C	373	TYR	0	0.009	-0.016	42.263	-0.003	-0.003	0.000	0.000	0.000	0.000
350	C	374	LYS	1	0.858	0.944	38.073	-0.030	-0.030	0.000	0.000	0.000	0.000
351	C	375	VAL	0	-0.045	-0.022	37.288	-0.002	-0.002	0.000	0.000	0.000	0.000
352	C	376	ILE	0	-0.026	-0.020	37.891	-0.004	-0.004	0.000	0.000	0.000	0.000
353	C	377	ILE	0	0.038	0.003	39.005	-0.005	-0.005	0.000	0.000	0.000	0.000
354	C	378	SER	0	-0.021	-0.005	33.797	-0.002	-0.002	0.000	0.000	0.000	0.000
355	C	379	SER	0	-0.031	-0.013	34.297	-0.005	-0.005	0.000	0.000	0.000	0.000
356	C	380	MET	0	-0.053	0.000	36.127	-0.006	-0.006	0.000	0.000	0.000	0.000
357	C	381	THR	0	0.019	-0.011	33.980	0.001	0.001	0.000	0.000	0.000	0.000
358	C	382	LYS	1	0.953	0.947	29.946	0.050	0.050	0.000	0.000	0.000	0.000
359	C	383	GLU	-1	-0.821	-0.877	35.784	-0.053	-0.053	0.000	0.000	0.000	0.000
360	C	384	GLU	-1	-0.797	-0.861	38.153	-0.043	-0.043	0.000	0.000	0.000	0.000
361	C	385	ARG	1	0.796	0.875	33.250	0.027	0.027	0.000	0.000	0.000	0.000
362	C	386	GLU	-1	-0.810	-0.896	39.611	-0.017	-0.017	0.000	0.000	0.000	0.000
363	C	387	ASN	0	-0.058	-0.042	41.411	-0.002	-0.002	0.000	0.000	0.000	0.000
364	C	388	PRO	0	0.071	0.061	44.064	-0.003	-0.003	0.000	0.000	0.000	0.000
365	C	389	LYS	1	0.931	0.960	45.081	0.022	0.022	0.000	0.000	0.000	0.000
366	C	390	ILE	0	0.026	0.007	41.307	0.000	0.000	0.000	0.000	0.000	0.000
367	C	391	ILE	0	-0.007	0.015	42.722	-0.003	-0.003	0.000	0.000	0.000	0.000
368	C	392	LYS	1	0.877	0.919	45.458	0.031	0.031	0.000	0.000	0.000	0.000
369	C	393	ALA	0	0.064	0.025	46.000	-0.002	-0.002	0.000	0.000	0.000	0.000
370	C	394	SER	0	0.003	-0.006	43.894	0.000	0.000	0.000	0.000	0.000	0.000
371	C	395	ARG	1	0.814	0.882	39.245	0.049	0.049	0.000	0.000	0.000	0.000
372	C	396	ILE	0	0.024	0.015	41.911	0.001	0.001	0.000	0.000	0.000	0.000
373	C	397	ARG	1	0.929	0.969	43.494	0.046	0.046	0.000	0.000	0.000	0.000
374	C	398	ARG	1	0.767	0.864	36.401	0.047	0.047	0.000	0.000	0.000	0.000
375	C	399	ILE	0	0.025	0.017	38.792	0.000	0.000	0.000	0.000	0.000	0.000
376	C	400	ALA	0	0.002	0.026	39.824	0.003	0.003	0.000	0.000	0.000	0.000
377	C	401	ARG	1	0.940	0.963	38.676	0.042	0.042	0.000	0.000	0.000	0.000
378	C	402	GLY	0	0.009	0.013	36.164	0.000	0.000	0.000	0.000	0.000	0.000
379	C	403	SER	0	-0.003	-0.009	35.813	0.002	0.002	0.000	0.000	0.000	0.000
380	C	404	GLY	0	-0.019	0.009	38.144	0.005	0.005	0.000	0.000	0.000	0.000
381	C	405	THR	0	-0.064	-0.034	39.976	0.004	0.004	0.000	0.000	0.000	0.000
382	C	406	THR	0	0.004	-0.022	43.368	-0.003	-0.003	0.000	0.000	0.000	0.000
383	C	407	GLU	-1	-0.779	-0.904	46.184	-0.028	-0.028	0.000	0.000	0.000	0.000
384	C	408	ASN	0	-0.015	0.007	47.458	-0.001	-0.001	0.000	0.000	0.000	0.000
385	C	409	ASP	-1	-0.737	-0.841	46.164	-0.004	-0.004	0.000	0.000	0.000	0.000
386	C	410	VAL	0	0.036	0.022	43.863	0.001	0.001	0.000	0.000	0.000	0.000
387	C	411	ARG	1	0.806	0.867	46.135	0.021	0.021	0.000	0.000	0.000	0.000
388	C	412	GLU	-1	-0.800	-0.890	49.658	-0.002	-0.002	0.000	0.000	0.000	0.000
389	C	413	VAL	0	-0.004	0.024	44.193	0.001	0.001	0.000	0.000	0.000	0.000
390	C	414	LEU	0	-0.024	-0.014	45.628	0.000	0.000	0.000	0.000	0.000	0.000
391	C	415	ARG	1	0.906	0.947	48.629	0.004	0.004	0.000	0.000	0.000	0.000
392	C	416	TYR	0	0.009	0.025	48.515	0.001	0.001	0.000	0.000	0.000	0.000
393	C	417	TYR	0	0.020	0.007	46.627	0.000	0.000	0.000	0.000	0.000	0.000
394	C	418	GLU	-1	-0.827	-0.896	49.260	-0.012	-0.012	0.000	0.000	0.000	0.000
395	C	419	THR	0	-0.081	-0.062	52.007	0.000	0.000	0.000	0.000	0.000	0.000
396	C	420	THR	0	0.002	-0.010	50.721	0.001	0.001	0.000	0.000	0.000	0.000
397	C	421	LYS	1	0.795	0.878	50.022	0.013	0.013	0.000	0.000	0.000	0.000
398	C	422	ASN	0	-0.087	-0.052	52.167	-0.001	-0.001	0.000	0.000	0.000	0.000
399	C	423	ALA	0	-0.018	0.007	55.421	0.000	0.000	0.000	0.000	0.000	0.000
400	C	424	ILE	0	-0.045	-0.006	51.366	0.001	0.001	0.000	0.000	0.000	0.000
401	C	425	ASP	-1	-0.754	-0.879	53.720	-0.003	-0.003	0.000	0.000	0.000	0.000
402	C	426	LYS	1	0.790	0.901	55.301	0.003	0.003	0.000	0.000	0.000	0.000
403	C	427	LEU	0	0.031	0.015	55.798	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)