FMO DATABASE

FMODB ID: 17YVZ

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	401
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6514146.743627
FMO2-HF: Nuclear repulsion	6359228.027516
FMO2-HF: Total energy	-154918.716111
FMO2-MP2: Total energy	-155377.566299

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.
-10.307	-47.51	80.126	-18.783	-24.142	0.011

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 : -0.046 / q_NPA : 0.001

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	0.023	-0.027	1.783	1.535	-15.231	28.608	-7.119	-4.723	0.036
4	D	5	LEU	0	-0.053	-0.011	3.049	-2.059	-1.188	0.182	-0.254	-0.799	0.000
5	D	6	GLY	0	0.084	0.007	3.729	-0.358	-0.153	0.001	-0.044	-0.162	0.000
6	D	7	GLU	-1	-0.886	-0.929	5.682	-0.099	-0.099	0.000	0.000	0.000	0.000
7	D	8	ASN	0	0.032	-0.040	7.265	0.218	0.218	0.000	0.000	0.000	0.000
8	D	9	LEU	0	-0.010	0.054	7.359	0.022	0.022	0.000	0.000	0.000	0.000
9	D	10	ASN	0	-0.005	-0.021	9.217	0.188	0.188	0.000	0.000	0.000	0.000
10	D	11	LYS	1	0.862	0.958	10.794	0.118	0.118	0.000	0.000	0.000	0.000
11	D	12	ALA	0	-0.029	-0.031	12.205	-0.007	-0.007	0.000	0.000	0.000	0.000
12	D	13	LEU	0	0.008	-0.005	13.419	-0.021	-0.021	0.000	0.000	0.000	0.000
13	D	14	ASN	0	0.063	-0.044	14.380	-0.069	-0.069	0.000	0.000	0.000	0.000
14	D	15	LYN	0	-0.084	-0.017	15.982	-0.059	-0.059	0.000	0.000	0.000	0.000
15	D	16	LEU	0	-0.073	-0.031	18.788	0.002	0.002	0.000	0.000	0.000	0.000
16	D	17	LYN	0	0.014	0.096	15.209	0.014	0.014	0.000	0.000	0.000	0.000
17	D	18	ALA	0	-0.039	-0.086	19.527	-0.005	-0.005	0.000	0.000	0.000	0.000
18	D	19	ALA	0	0.019	0.025	22.717	-0.002	-0.002	0.000	0.000	0.000	0.000
19	D	20	ALA	0	0.022	0.011	25.869	0.003	0.003	0.000	0.000	0.000	0.000
20	D	21	PHE	0	0.032	0.021	26.941	0.008	0.008	0.000	0.000	0.000	0.000
21	D	22	VAL	0	-0.045	-0.013	24.852	0.001	0.001	0.000	0.000	0.000	0.000
22	D	23	ASP	-1	-0.910	-0.974	26.974	0.128	0.128	0.000	0.000	0.000	0.000
23	D	24	LYS	1	1.042	1.002	27.025	-0.121	-0.121	0.000	0.000	0.000	0.000
24	D	25	LYS	1	0.979	0.970	25.774	-0.147	-0.147	0.000	0.000	0.000	0.000
25	D	26	LEU	0	0.036	0.026	22.734	0.017	0.017	0.000	0.000	0.000	0.000
26	D	27	ILE	0	0.010	0.037	21.650	0.005	0.005	0.000	0.000	0.000	0.000
27	D	28	LYS	1	0.947	0.955	20.944	-0.219	-0.219	0.000	0.000	0.000	0.000
28	D	29	GLU	-1	-0.942	-0.986	19.955	0.179	0.179	0.000	0.000	0.000	0.000
29	D	30	VAL	0	0.077	0.063	15.218	0.022	0.022	0.000	0.000	0.000	0.000
30	D	31	ILE	0	-0.033	0.010	16.430	0.066	0.066	0.000	0.000	0.000	0.000
31	D	32	LYS	1	0.925	0.974	18.065	-0.300	-0.300	0.000	0.000	0.000	0.000
32	D	33	ASP	-1	-0.927	-0.983	15.139	0.424	0.424	0.000	0.000	0.000	0.000
33	D	34	ILE	0	0.022	-0.015	11.353	0.113	0.113	0.000	0.000	0.000	0.000
34	D	35	GLN	0	0.070	0.004	11.707	0.159	0.159	0.000	0.000	0.000	0.000
35	D	36	ARG	1	0.937	0.973	10.690	-1.011	-1.011	0.000	0.000	0.000	0.000
36	D	37	ALA	0	-0.057	-0.034	8.737	0.152	0.152	0.000	0.000	0.000	0.000
37	D	38	LEU	0	0.044	0.028	8.570	0.277	0.277	0.000	0.000	0.000	0.000
38	D	39	ILE	0	-0.024	-0.014	9.129	0.158	0.158	0.000	0.000	0.000	0.000
39	D	40	GLN	0	-0.062	-0.017	7.827	0.278	0.278	0.000	0.000	0.000	0.000
40	D	41	ALA	0	0.031	0.013	5.529	0.483	0.483	0.000	0.000	0.000	0.000
41	D	42	ASP	-1	-0.917	-0.931	7.152	0.978	0.978	0.000	0.000	0.000	0.000
42	D	43	VAL	0	0.030	0.048	8.582	-0.075	-0.075	0.000	0.000	0.000	0.000
43	D	44	ASN	0	-0.001	-0.011	11.144	-0.143	-0.143	0.000	0.000	0.000	0.000
44	D	45	VAL	0	0.039	0.001	14.925	-0.008	-0.008	0.000	0.000	0.000	0.000
45	D	46	LYS	1	0.949	0.975	15.945	-0.457	-0.457	0.000	0.000	0.000	0.000
46	D	47	LEU	0	0.091	0.047	13.939	-0.070	-0.070	0.000	0.000	0.000	0.000
47	D	48	VAL	0	-0.009	0.034	13.117	-0.023	-0.023	0.000	0.000	0.000	0.000
48	D	49	LEU	0	-0.029	0.035	15.460	-0.068	-0.068	0.000	0.000	0.000	0.000
49	D	50	LYS	1	0.857	0.929	17.912	-0.555	-0.555	0.000	0.000	0.000	0.000
50	D	51	MET	0	0.164	0.073	13.511	0.005	0.005	0.000	0.000	0.000	0.000
51	D	52	SER	0	-0.144	-0.115	17.160	-0.046	-0.046	0.000	0.000	0.000	0.000
52	D	53	LYS	1	0.896	0.950	18.764	-0.421	-0.421	0.000	0.000	0.000	0.000
53	D	54	GLU	-1	-0.902	-0.945	20.541	0.269	0.269	0.000	0.000	0.000	0.000
54	D	55	ILE	0	0.052	0.041	16.104	-0.032	-0.032	0.000	0.000	0.000	0.000
55	D	56	GLU	-1	-0.931	-0.982	20.572	0.262	0.262	0.000	0.000	0.000	0.000
56	D	57	ARG	1	0.839	0.903	22.825	-0.266	-0.266	0.000	0.000	0.000	0.000
57	D	58	ARG	1	0.937	0.980	22.137	-0.224	-0.224	0.000	0.000	0.000	0.000
58	D	59	ALA	0	-0.017	-0.076	23.331	-0.023	-0.023	0.000	0.000	0.000	0.000
59	D	60	LEU	0	-0.080	-0.034	24.620	-0.022	-0.022	0.000	0.000	0.000	0.000
60	D	61	GLU	-1	-0.966	-1.001	27.506	0.188	0.188	0.000	0.000	0.000	0.000
61	D	62	GLU	-1	-0.813	-0.868	27.157	0.181	0.181	0.000	0.000	0.000	0.000
62	D	63	LYS	1	0.794	1.004	25.563	-0.148	-0.148	0.000	0.000	0.000	0.000
63	D	64	THR	0	-0.007	-0.011	28.638	-0.005	-0.005	0.000	0.000	0.000	0.000
64	D	65	PRO	0	-0.050	-0.036	30.202	0.001	0.001	0.000	0.000	0.000	0.000
65	D	66	LYS	1	0.937	0.956	31.112	-0.076	-0.076	0.000	0.000	0.000	0.000
66	D	67	GLY	0	0.017	0.003	28.692	0.002	0.002	0.000	0.000	0.000	0.000
67	D	68	LEU	0	0.013	0.028	25.039	-0.005	-0.005	0.000	0.000	0.000	0.000
68	D	69	SER	0	-0.028	-0.026	26.769	-0.011	-0.011	0.000	0.000	0.000	0.000
69	D	70	LYS	1	0.937	0.955	23.648	-0.066	-0.066	0.000	0.000	0.000	0.000
70	D	71	LYS	1	0.883	0.981	22.120	0.061	0.061	0.000	0.000	0.000	0.000
71	D	72	GLU	-1	-0.716	-0.892	20.771	0.024	0.024	0.000	0.000	0.000	0.000
72	D	73	HIS	0	-0.029	0.029	21.768	0.023	0.023	0.000	0.000	0.000	0.000
73	D	74	ILE	0	0.014	-0.023	19.819	0.014	0.014	0.000	0.000	0.000	0.000
74	D	75	ILE	0	0.094	0.030	16.249	0.036	0.036	0.000	0.000	0.000	0.000
75	D	76	LYS	1	0.973	1.025	17.057	-0.111	-0.111	0.000	0.000	0.000	0.000
76	D	77	ILE	0	-0.039	-0.018	18.115	0.039	0.039	0.000	0.000	0.000	0.000
77	D	78	VAL	0	-0.049	0.002	14.114	0.034	0.034	0.000	0.000	0.000	0.000
78	D	79	TYR	0	-0.011	-0.023	12.624	0.107	0.107	0.000	0.000	0.000	0.000
79	D	80	GLU	-1	-0.897	-0.962	14.190	0.287	0.287	0.000	0.000	0.000	0.000
80	D	81	GLU	-1	-0.833	-0.932	16.152	0.598	0.598	0.000	0.000	0.000	0.000
81	D	82	LEU	0	-0.129	-0.025	9.470	0.076	0.076	0.000	0.000	0.000	0.000
82	D	83	VAL	0	0.011	-0.006	10.617	0.163	0.163	0.000	0.000	0.000	0.000
83	D	84	LYS	1	0.983	0.987	12.323	-0.370	-0.370	0.000	0.000	0.000	0.000
84	D	85	LEU	0	-0.103	-0.054	10.382	-0.019	-0.019	0.000	0.000	0.000	0.000
85	D	86	LEU	0	-0.037	-0.018	8.930	0.074	0.074	0.000	0.000	0.000	0.000
86	D	87	GLY	0	0.050	-0.001	12.770	-0.118	-0.118	0.000	0.000	0.000	0.000
87	D	88	GLU	-1	-0.928	-0.969	14.432	0.654	0.654	0.000	0.000	0.000	0.000
88	D	89	GLU	-1	-0.703	-0.825	15.868	0.231	0.231	0.000	0.000	0.000	0.000
89	D	90	ALA	0	-0.070	-0.061	15.262	0.052	0.052	0.000	0.000	0.000	0.000
90	D	91	LYS	1	0.839	0.937	14.256	-0.470	-0.470	0.000	0.000	0.000	0.000
91	D	92	LYS	1	0.834	0.905	16.493	-0.291	-0.291	0.000	0.000	0.000	0.000
92	D	93	LEU	0	-0.060	-0.008	18.261	0.006	0.006	0.000	0.000	0.000	0.000
93	D	94	GLU	-1	-0.866	-0.916	21.238	0.126	0.126	0.000	0.000	0.000	0.000
94	D	95	LEU	0	0.024	-0.011	21.912	-0.010	-0.010	0.000	0.000	0.000	0.000
95	D	96	ASN	0	-0.019	-0.009	25.713	-0.004	-0.004	0.000	0.000	0.000	0.000
96	D	97	PRO	0	0.007	0.010	28.565	-0.005	-0.005	0.000	0.000	0.000	0.000
97	D	98	LYS	1	0.970	0.977	31.365	-0.027	-0.027	0.000	0.000	0.000	0.000
98	D	99	LYS	1	0.857	0.902	33.375	0.006	0.006	0.000	0.000	0.000	0.000
99	D	100	GLN	0	0.073	0.068	31.345	-0.001	-0.001	0.000	0.000	0.000	0.000
100	D	101	ASN	0	-0.025	-0.024	29.435	-0.005	-0.005	0.000	0.000	0.000	0.000
101	D	102	VAL	0	0.024	0.014	26.875	0.005	0.005	0.000	0.000	0.000	0.000
102	D	103	ILE	0	0.044	0.063	21.303	0.010	0.010	0.000	0.000	0.000	0.000
103	D	104	LEU	0	-0.024	-0.006	24.188	-0.019	-0.019	0.000	0.000	0.000	0.000
104	D	105	LEU	0	-0.026	-0.001	18.411	0.018	0.018	0.000	0.000	0.000	0.000
105	D	106	VAL	0	0.032	0.012	20.365	-0.016	-0.016	0.000	0.000	0.000	0.000
106	D	107	GLY	0	0.063	-0.017	18.684	0.034	0.034	0.000	0.000	0.000	0.000
107	D	108	ILE	0	0.048	0.021	16.827	-0.029	-0.029	0.000	0.000	0.000	0.000
108	D	109	GLN	0	-0.028	-0.009	19.608	-0.021	-0.021	0.000	0.000	0.000	0.000
109	D	110	GLY	0	-0.087	-0.047	17.277	0.030	0.030	0.000	0.000	0.000	0.000
110	D	111	SER	0	0.090	0.056	14.193	-0.008	-0.008	0.000	0.000	0.000	0.000
111	D	112	GLY	0	-0.046	-0.050	14.396	-0.103	-0.103	0.000	0.000	0.000	0.000
112	D	113	LYS	1	0.839	0.993	15.982	0.040	0.040	0.000	0.000	0.000	0.000
113	D	114	THR	0	0.007	0.027	18.118	0.000	0.000	0.000	0.000	0.000	0.000
114	D	115	THR	0	0.068	0.035	14.642	0.015	0.015	0.000	0.000	0.000	0.000
115	D	116	THR	0	-0.045	-0.055	13.037	-0.048	-0.048	0.000	0.000	0.000	0.000
116	D	117	ALA	0	0.080	0.029	15.537	0.023	0.023	0.000	0.000	0.000	0.000
117	D	118	ALA	0	-0.052	-0.038	17.942	0.006	0.006	0.000	0.000	0.000	0.000
118	D	119	LYS	1	0.814	0.935	10.732	0.730	0.730	0.000	0.000	0.000	0.000
119	D	120	LEU	0	-0.019	0.010	15.596	-0.020	-0.020	0.000	0.000	0.000	0.000
120	D	121	ALA	0	0.023	0.012	16.837	0.034	0.034	0.000	0.000	0.000	0.000
121	D	122	ARG	1	0.932	0.947	18.858	0.307	0.307	0.000	0.000	0.000	0.000
122	D	123	TYR	0	0.017	0.016	14.657	0.025	0.025	0.000	0.000	0.000	0.000
123	D	124	ILE	0	0.057	0.016	18.324	0.010	0.010	0.000	0.000	0.000	0.000
124	D	125	GLN	0	0.105	0.029	21.091	-0.007	-0.007	0.000	0.000	0.000	0.000
125	D	126	LYS	1	0.819	0.921	18.487	0.269	0.269	0.000	0.000	0.000	0.000
126	D	127	ARG	1	0.894	0.958	19.273	0.029	0.029	0.000	0.000	0.000	0.000
127	D	128	GLY	0	0.013	-0.004	21.697	0.002	0.002	0.000	0.000	0.000	0.000
128	D	129	LEU	0	-0.025	-0.002	25.117	0.016	0.016	0.000	0.000	0.000	0.000
129	D	130	LYS	1	0.910	0.994	25.478	0.062	0.062	0.000	0.000	0.000	0.000
130	D	131	PRO	0	0.058	0.034	24.053	0.014	0.014	0.000	0.000	0.000	0.000
131	D	132	ALA	0	0.008	-0.048	26.263	-0.002	-0.002	0.000	0.000	0.000	0.000
132	D	133	LEU	0	-0.031	0.012	21.934	0.012	0.012	0.000	0.000	0.000	0.000
133	D	134	ILE	0	-0.018	0.016	26.367	-0.005	-0.005	0.000	0.000	0.000	0.000
134	D	135	ALA	0	0.035	0.026	26.848	0.004	0.004	0.000	0.000	0.000	0.000
135	D	136	ALA	0	0.062	0.016	27.702	0.010	0.010	0.000	0.000	0.000	0.000
136	D	137	ASP	-1	-0.797	-0.856	25.270	-0.021	-0.021	0.000	0.000	0.000	0.000
137	D	138	THR	0	-0.036	-0.010	28.025	-0.005	-0.005	0.000	0.000	0.000	0.000
138	D	139	TYR	0	-0.005	-0.013	23.697	-0.016	-0.016	0.000	0.000	0.000	0.000
139	D	140	ARG	1	0.933	0.940	24.084	0.078	0.078	0.000	0.000	0.000	0.000
140	D	141	PRO	0	0.062	0.034	28.054	-0.012	-0.012	0.000	0.000	0.000	0.000
141	D	142	ALA	0	-0.018	0.004	25.938	-0.003	-0.003	0.000	0.000	0.000	0.000
142	D	143	ALA	0	0.003	-0.001	23.646	-0.018	-0.018	0.000	0.000	0.000	0.000
143	D	144	TYR	0	-0.030	-0.038	24.181	-0.022	-0.022	0.000	0.000	0.000	0.000
144	D	145	GLU	-1	-0.840	-0.939	24.736	-0.183	-0.183	0.000	0.000	0.000	0.000
145	D	146	GLN	0	-0.075	-0.005	19.641	-0.010	-0.010	0.000	0.000	0.000	0.000
146	D	147	LEU	0	0.004	-0.016	20.963	-0.004	-0.004	0.000	0.000	0.000	0.000
147	D	148	LYS	1	0.943	0.978	23.517	0.170	0.170	0.000	0.000	0.000	0.000
148	D	149	GLN	0	0.051	0.018	25.865	0.011	0.011	0.000	0.000	0.000	0.000
149	D	150	LEU	0	-0.025	-0.001	18.680	-0.008	-0.008	0.000	0.000	0.000	0.000
150	D	151	ALA	0	0.033	0.012	23.106	-0.004	-0.004	0.000	0.000	0.000	0.000
151	D	152	GLU	-1	-0.960	-0.976	25.740	-0.134	-0.134	0.000	0.000	0.000	0.000
152	D	153	LYS	1	0.882	0.975	21.356	0.323	0.323	0.000	0.000	0.000	0.000
153	D	154	ILE	0	-0.117	-0.081	22.304	-0.021	-0.021	0.000	0.000	0.000	0.000
154	D	155	HIS	0	0.026	0.033	25.607	0.004	0.004	0.000	0.000	0.000	0.000
155	D	156	VAL	0	-0.023	0.014	24.704	0.008	0.008	0.000	0.000	0.000	0.000
156	D	157	PRO	0	0.048	0.035	27.862	-0.002	-0.002	0.000	0.000	0.000	0.000
157	D	158	ILE	0	-0.003	-0.015	26.918	0.006	0.006	0.000	0.000	0.000	0.000
158	D	159	TYR	0	-0.018	-0.033	29.832	0.003	0.003	0.000	0.000	0.000	0.000
159	D	160	GLY	0	-0.014	0.007	30.575	-0.004	-0.004	0.000	0.000	0.000	0.000
160	D	161	ASP	-1	-0.861	-0.944	32.670	-0.030	-0.030	0.000	0.000	0.000	0.000
161	D	162	GLU	-1	-0.926	-0.957	31.111	-0.064	-0.064	0.000	0.000	0.000	0.000
162	D	163	THR	0	-0.071	-0.020	35.262	0.000	0.000	0.000	0.000	0.000	0.000
163	D	164	ARG	1	0.921	0.954	38.432	0.004	0.004	0.000	0.000	0.000	0.000
164	D	165	THR	0	0.050	0.023	34.306	0.002	0.002	0.000	0.000	0.000	0.000
165	D	166	LYS	1	0.861	0.908	35.681	-0.018	-0.018	0.000	0.000	0.000	0.000
166	D	167	SER	0	0.141	0.049	30.939	0.000	0.000	0.000	0.000	0.000	0.000
167	D	168	PRO	0	-0.012	-0.049	33.140	-0.004	-0.004	0.000	0.000	0.000	0.000
168	D	169	VAL	0	-0.046	-0.044	35.276	0.003	0.003	0.000	0.000	0.000	0.000
169	D	170	ASP	-1	-0.825	-0.861	33.605	-0.022	-0.022	0.000	0.000	0.000	0.000
170	D	171	ILE	0	-0.005	0.050	30.907	-0.005	-0.005	0.000	0.000	0.000	0.000
171	D	172	VAL	0	-0.012	-0.025	33.511	-0.002	-0.002	0.000	0.000	0.000	0.000
172	D	173	LYS	1	0.955	0.971	36.781	0.019	0.019	0.000	0.000	0.000	0.000
173	D	174	GLU	-1	-0.830	-0.915	33.426	-0.037	-0.037	0.000	0.000	0.000	0.000
174	D	175	GLY	0	-0.032	-0.040	31.910	-0.002	-0.002	0.000	0.000	0.000	0.000
175	D	176	MET	0	-0.097	-0.041	32.704	0.001	0.001	0.000	0.000	0.000	0.000
176	D	177	GLU	-1	-0.907	-0.938	35.964	-0.022	-0.022	0.000	0.000	0.000	0.000
177	D	178	LYS	1	0.804	0.922	30.281	0.059	0.059	0.000	0.000	0.000	0.000
178	D	179	PHE	0	-0.023	-0.027	34.473	-0.004	-0.004	0.000	0.000	0.000	0.000
179	D	180	LYS	1	0.971	0.977	36.015	0.038	0.038	0.000	0.000	0.000	0.000
180	D	181	LYS	1	0.887	0.910	35.222	0.057	0.057	0.000	0.000	0.000	0.000
181	D	182	ALA	0	-0.030	-0.012	30.581	-0.007	-0.007	0.000	0.000	0.000	0.000
182	D	183	ASP	-1	-0.913	-0.953	28.630	-0.049	-0.049	0.000	0.000	0.000	0.000
183	D	184	VAL	0	0.069	0.050	26.054	0.008	0.008	0.000	0.000	0.000	0.000
184	D	185	LEU	0	-0.043	-0.020	26.192	-0.008	-0.008	0.000	0.000	0.000	0.000
185	D	186	ILE	0	0.028	0.002	21.713	0.006	0.006	0.000	0.000	0.000	0.000
186	D	187	ILE	0	-0.016	-0.001	24.901	-0.014	-0.014	0.000	0.000	0.000	0.000
187	D	188	ASP	-1	-0.740	-0.870	21.796	-0.056	-0.056	0.000	0.000	0.000	0.000
188	D	189	THR	0	-0.023	-0.047	23.976	-0.002	-0.002	0.000	0.000	0.000	0.000
189	D	190	ALA	0	0.046	0.046	22.280	0.000	0.000	0.000	0.000	0.000	0.000
190	D	191	GLY	0	0.010	0.006	22.486	-0.012	-0.012	0.000	0.000	0.000	0.000
191	D	192	ARG	1	0.860	0.915	22.493	0.006	0.006	0.000	0.000	0.000	0.000
192	D	193	HIS	0	0.010	0.010	23.495	0.010	0.010	0.000	0.000	0.000	0.000
193	D	194	LYS	1	0.938	0.938	18.813	-0.120	-0.120	0.000	0.000	0.000	0.000
194	D	195	GLU	-1	-0.933	-0.969	22.097	0.245	0.245	0.000	0.000	0.000	0.000
195	D	196	GLU	-1	-0.795	-0.889	20.199	0.287	0.287	0.000	0.000	0.000	0.000
196	D	197	LYS	1	0.932	0.977	23.452	-0.205	-0.205	0.000	0.000	0.000	0.000
197	D	198	GLY	0	0.034	0.015	26.797	-0.005	-0.005	0.000	0.000	0.000	0.000
198	D	199	LEU	0	0.132	0.060	20.773	-0.012	-0.012	0.000	0.000	0.000	0.000
199	D	200	LEU	0	0.020	-0.018	23.259	-0.009	-0.009	0.000	0.000	0.000	0.000
200	D	201	GLU	-1	-0.836	-0.994	26.431	0.087	0.087	0.000	0.000	0.000	0.000
201	D	202	GLU	-1	-0.882	-0.884	26.559	0.037	0.037	0.000	0.000	0.000	0.000
202	D	203	MET	0	-0.111	-0.100	24.384	-0.004	-0.004	0.000	0.000	0.000	0.000
203	D	204	LYS	1	0.934	1.039	28.333	-0.108	-0.108	0.000	0.000	0.000	0.000
204	D	205	GLN	0	-0.092	-0.042	30.626	-0.011	-0.011	0.000	0.000	0.000	0.000
205	D	206	ILE	0	-0.054	0.002	29.785	-0.006	-0.006	0.000	0.000	0.000	0.000
206	D	207	LYS	1	0.952	0.989	29.640	-0.122	-0.122	0.000	0.000	0.000	0.000
207	D	208	GLU	-1	-0.955	-0.966	31.834	0.067	0.067	0.000	0.000	0.000	0.000
208	D	209	ILE	0	-0.078	-0.018	34.133	-0.006	-0.006	0.000	0.000	0.000	0.000
209	D	210	THR	0	-0.068	-0.052	30.316	-0.012	-0.012	0.000	0.000	0.000	0.000
210	D	211	ASN	0	-0.064	-0.031	32.742	0.004	0.004	0.000	0.000	0.000	0.000
211	D	212	PRO	0	-0.060	-0.041	27.343	-0.006	-0.006	0.000	0.000	0.000	0.000
212	D	213	ASP	-1	-0.843	-0.945	24.715	0.099	0.099	0.000	0.000	0.000	0.000
213	D	214	GLU	-1	-0.861	-0.914	22.703	0.197	0.197	0.000	0.000	0.000	0.000
214	D	215	ILE	0	-0.077	-0.080	22.574	-0.021	-0.021	0.000	0.000	0.000	0.000
215	D	216	ILE	0	-0.058	-0.006	16.076	0.030	0.030	0.000	0.000	0.000	0.000
216	D	217	LEU	0	-0.008	-0.015	16.955	-0.024	-0.024	0.000	0.000	0.000	0.000
217	D	218	VAL	0	-0.005	-0.008	13.928	0.020	0.020	0.000	0.000	0.000	0.000
218	D	219	ILE	0	-0.040	-0.009	12.911	-0.021	-0.021	0.000	0.000	0.000	0.000
219	D	220	ASP	-1	-0.837	-0.920	10.209	-0.012	-0.012	0.000	0.000	0.000	0.000
220	D	221	GLY	0	0.124	-0.036	7.374	0.143	0.143	0.000	0.000	0.000	0.000
221	D	222	THR	0	0.035	0.009	7.634	0.121	0.121	0.000	0.000	0.000	0.000
222	D	223	ILE	0	-0.030	0.001	8.556	0.139	0.139	0.000	0.000	0.000	0.000
223	D	224	GLY	0	-0.022	-0.068	8.671	-0.005	-0.005	0.000	0.000	0.000	0.000
224	D	225	GLN	0	0.107	0.062	9.658	0.074	0.074	0.000	0.000	0.000	0.000
225	D	226	GLN	0	-0.036	0.004	12.651	-0.052	-0.052	0.000	0.000	0.000	0.000
226	D	227	ALA	0	-0.005	-0.015	12.638	-0.095	-0.095	0.000	0.000	0.000	0.000
227	D	228	GLY	0	0.031	-0.017	14.753	0.012	0.012	0.000	0.000	0.000	0.000
228	D	229	ILE	0	-0.063	-0.046	15.931	-0.028	-0.028	0.000	0.000	0.000	0.000
229	D	230	GLN	0	0.037	-0.005	16.326	-0.034	-0.034	0.000	0.000	0.000	0.000
230	D	231	ALA	0	0.067	0.057	15.808	-0.036	-0.036	0.000	0.000	0.000	0.000
231	D	232	LYS	1	0.895	0.959	17.766	-0.460	-0.460	0.000	0.000	0.000	0.000
232	D	233	ALA	0	-0.014	0.038	20.630	-0.038	-0.038	0.000	0.000	0.000	0.000
233	D	234	PHE	0	0.036	0.014	19.966	-0.038	-0.038	0.000	0.000	0.000	0.000
234	D	235	LYS	1	0.970	0.994	20.520	-0.322	-0.322	0.000	0.000	0.000	0.000
235	D	236	GLU	-1	-1.066	-1.045	22.594	0.246	0.246	0.000	0.000	0.000	0.000
236	D	237	ALA	0	-0.008	-0.007	25.173	-0.016	-0.016	0.000	0.000	0.000	0.000
237	D	238	VAL	0	-0.100	-0.049	25.164	-0.028	-0.028	0.000	0.000	0.000	0.000
238	D	239	GLY	0	0.017	0.004	25.415	0.021	0.021	0.000	0.000	0.000	0.000
239	D	240	GLU	-1	-0.972	-0.996	23.682	0.207	0.207	0.000	0.000	0.000	0.000
240	D	241	ILE	0	-0.006	0.015	24.484	0.001	0.001	0.000	0.000	0.000	0.000
241	D	242	GLY	0	0.035	0.014	22.596	-0.024	-0.024	0.000	0.000	0.000	0.000
242	D	243	SER	0	-0.028	0.000	17.499	0.038	0.038	0.000	0.000	0.000	0.000
243	D	244	ILE	0	0.010	0.029	14.192	-0.003	-0.003	0.000	0.000	0.000	0.000
244	D	245	ILE	0	-0.022	-0.012	11.101	0.019	0.019	0.000	0.000	0.000	0.000
245	D	246	VAL	0	0.004	0.024	8.028	-0.126	-0.126	0.000	0.000	0.000	0.000
246	D	247	THR	0	-0.019	-0.046	8.185	-0.026	-0.026	0.000	0.000	0.000	0.000
247	D	248	LYS	1	0.916	1.008	7.077	0.349	0.349	0.000	0.000	0.000	0.000
248	D	249	LEU	0	0.011	0.000	2.050	0.983	0.043	4.817	-0.926	-2.952	-0.003
249	D	250	ASP	-1	-0.862	-0.929	2.451	-9.645	-8.485	3.178	-1.466	-2.872	-0.019
250	D	251	GLY	0	0.077	0.053	3.127	-1.560	-1.647	0.016	0.522	-0.451	-0.003
251	D	252	SER	0	-0.009	-0.042	2.931	2.345	3.004	0.039	-0.224	-0.473	0.002
252	D	253	ALA	0	-0.038	0.016	2.485	-5.483	-2.542	1.513	-2.185	-2.269	-0.003
253	D	254	LYS	1	0.831	0.943	3.420	-1.015	-0.948	-0.004	0.205	-0.268	0.000
254	D	255	GLY	0	0.083	0.037	3.754	-0.309	-0.034	0.003	-0.063	-0.216	0.000
255	D	256	GLY	0	0.012	0.014	4.243	0.982	1.404	0.003	-0.076	-0.349	0.000
256	D	257	GLY	0	0.086	-0.038	4.887	-0.315	-0.272	-0.001	-0.008	-0.035	0.000
257	D	258	ALA	0	-0.126	0.035	6.668	-0.442	-0.442	0.000	0.000	0.000	0.000
258	D	259	LEU	0	-0.063	-0.026	3.733	-0.937	-0.417	0.126	-0.157	-0.489	0.000
259	D	260	SER	0	-0.028	0.019	7.555	-0.386	-0.386	0.000	0.000	0.000	0.000
260	D	261	ALA	0	0.017	-0.001	9.958	-0.239	-0.239	0.000	0.000	0.000	0.000
261	D	262	VAL	0	0.026	0.006	12.033	-0.048	-0.048	0.000	0.000	0.000	0.000
262	D	263	ALA	0	0.076	0.085	14.062	-0.133	-0.133	0.000	0.000	0.000	0.000
263	D	264	GLU	-1	-1.019	-1.007	15.861	0.666	0.666	0.000	0.000	0.000	0.000
264	D	265	THR	0	-0.140	-0.130	16.843	-0.077	-0.077	0.000	0.000	0.000	0.000
265	D	266	LYS	1	1.005	1.022	18.787	-0.451	-0.451	0.000	0.000	0.000	0.000
266	D	267	ALA	0	0.033	0.003	15.875	-0.066	-0.066	0.000	0.000	0.000	0.000
267	D	268	PRO	0	-0.063	-0.034	15.484	0.094	0.094	0.000	0.000	0.000	0.000
268	D	269	ILE	0	0.075	0.010	9.836	-0.101	-0.101	0.000	0.000	0.000	0.000
269	D	270	LYS	1	0.879	0.938	13.266	-0.309	-0.309	0.000	0.000	0.000	0.000
270	D	271	PHE	0	-0.046	-0.025	10.852	-0.062	-0.062	0.000	0.000	0.000	0.000
271	D	272	ILE	0	-0.013	0.000	4.532	0.225	0.322	-0.001	-0.002	-0.093	0.000
272	D	273	GLY	0	-0.034	-0.056	7.319	-0.234	-0.234	0.000	0.000	0.000	0.000
273	D	274	ILE	0	-0.042	-0.037	4.147	-0.488	-0.322	-0.001	-0.014	-0.151	0.000
274	D	275	GLY	0	0.130	0.070	6.605	-0.108	-0.108	0.000	0.000	0.000	0.000
275	D	276	GLU	-1	-0.982	-1.022	10.156	-1.185	-1.185	0.000	0.000	0.000	0.000
276	D	277	GLY	0	-0.037	-0.032	13.462	0.137	0.137	0.000	0.000	0.000	0.000
277	D	278	ILE	0	-0.086	-0.071	14.113	0.070	0.070	0.000	0.000	0.000	0.000
278	D	279	ASP	-1	-0.971	-0.996	14.182	-0.524	-0.524	0.000	0.000	0.000	0.000
279	D	280	ASP	-1	-0.835	-0.865	9.745	-1.167	-1.167	0.000	0.000	0.000	0.000
280	D	281	LEU	0	-0.102	-0.032	8.899	-0.158	-0.158	0.000	0.000	0.000	0.000
281	D	282	GLU	-1	-0.917	-0.976	8.952	-0.971	-0.971	0.000	0.000	0.000	0.000
282	D	283	PRO	0	-0.070	-0.047	9.820	0.055	0.055	0.000	0.000	0.000	0.000
283	D	284	PHE	0	0.067	0.020	7.585	0.011	0.011	0.000	0.000	0.000	0.000
284	D	285	ASP	-1	-0.794	-0.910	9.548	0.149	0.149	0.000	0.000	0.000	0.000
285	D	286	PRO	0	0.021	0.025	9.933	0.115	0.115	0.000	0.000	0.000	0.000
286	D	287	LYS	1	0.948	0.969	10.975	-0.524	-0.524	0.000	0.000	0.000	0.000
287	D	288	LYS	1	0.882	0.949	10.018	-0.133	-0.133	0.000	0.000	0.000	0.000
288	D	289	PHE	0	0.027	0.024	2.285	8.341	-18.739	41.644	-6.924	-7.640	0.001
289	D	290	ILE	0	0.105	0.050	5.880	-0.374	-0.374	0.000	0.000	0.000	0.000
290	D	291	SER	0	0.004	-0.017	7.854	-0.419	-0.419	0.000	0.000	0.000	0.000
291	D	292	ARG	1	0.816	0.906	6.726	0.523	0.523	0.000	0.000	0.000	0.000
292	D	293	LEU	0	-0.016	-0.031	3.655	-0.875	-0.631	0.003	-0.048	-0.200	0.000
293	D	294	LEU	0	-0.134	-0.057	7.798	0.157	0.157	0.000	0.000	0.000	0.000
294	D	295	GLY	0	0.030	0.059	11.433	0.072	0.072	0.000	0.000	0.000	0.000
295	D	296	MET	0	-0.020	-0.021	14.043	0.057	0.057	0.000	0.000	0.000	0.000
296	D	297	GLY	0	0.001	0.006	16.117	0.000	0.000	0.000	0.000	0.000	0.000
297	D	298	ASP	-1	-0.899	-0.962	17.921	0.140	0.140	0.000	0.000	0.000	0.000
298	D	299	LEU	0	-0.084	-0.042	20.987	-0.024	-0.024	0.000	0.000	0.000	0.000
299	D	300	GLU	-1	-0.814	-0.889	23.611	0.085	0.085	0.000	0.000	0.000	0.000
300	D	301	SER	0	-0.074	-0.078	26.181	-0.001	-0.001	0.000	0.000	0.000	0.000
301	D	302	LEU	0	-0.069	-0.027	29.300	-0.008	-0.008	0.000	0.000	0.000	0.000
302	D	303	LEU	0	-0.054	-0.033	29.945	-0.009	-0.009	0.000	0.000	0.000	0.000
303	D	304	GLU	-1	-0.886	-0.930	28.177	0.072	0.072	0.000	0.000	0.000	0.000
304	D	305	LYN	0	-0.061	-0.029	27.588	-0.005	-0.005	0.000	0.000	0.000	0.000
305	D	306	ALA	0	-0.041	0.000	25.208	-0.009	-0.009	0.000	0.000	0.000	0.000
306	D	307	GLU	-1	-0.781	-0.896	20.571	0.202	0.202	0.000	0.000	0.000	0.000
307	D	308	ASP	-1	-0.837	-0.923	22.938	0.170	0.170	0.000	0.000	0.000	0.000
308	D	309	MET	0	-0.081	-0.048	24.611	0.012	0.012	0.000	0.000	0.000	0.000
309	D	310	VAL	0	-0.058	-0.065	21.155	-0.001	-0.001	0.000	0.000	0.000	0.000
310	D	311	ASP	-1	-0.774	-0.842	19.523	0.405	0.405	0.000	0.000	0.000	0.000
311	D	312	GLU	-1	-0.846	-0.943	21.998	0.226	0.226	0.000	0.000	0.000	0.000
312	D	313	LYS	1	0.823	0.935	24.321	-0.186	-0.186	0.000	0.000	0.000	0.000
313	D	314	THR	0	0.077	0.030	22.476	-0.007	-0.007	0.000	0.000	0.000	0.000
314	D	315	GLH	0	-0.164	-0.121	19.734	0.010	0.010	0.000	0.000	0.000	0.000
315	D	316	GLU	-1	-0.907	-0.977	23.564	0.191	0.191	0.000	0.000	0.000	0.000
316	D	317	SER	0	0.031	-0.017	26.362	-0.010	-0.010	0.000	0.000	0.000	0.000
317	D	318	ILE	0	-0.137	-0.043	19.557	0.007	0.007	0.000	0.000	0.000	0.000
318	D	319	ASP	-1	-0.868	-0.926	24.177	0.262	0.262	0.000	0.000	0.000	0.000
319	D	320	ALA	0	-0.020	0.033	25.202	-0.006	-0.006	0.000	0.000	0.000	0.000
320	D	321	ILE	0	-0.122	-0.060	22.955	0.002	0.002	0.000	0.000	0.000	0.000
321	D	322	MET	0	-0.048	-0.025	26.916	-0.014	-0.014	0.000	0.000	0.000	0.000
322	D	323	ARG	1	0.890	0.931	30.549	-0.186	-0.186	0.000	0.000	0.000	0.000
323	D	324	GLY	0	0.048	0.054	32.566	0.004	0.004	0.000	0.000	0.000	0.000
324	D	325	LYS	1	0.959	0.988	33.158	-0.143	-0.143	0.000	0.000	0.000	0.000
325	D	326	PHE	0	0.098	0.009	31.753	-0.016	-0.016	0.000	0.000	0.000	0.000
326	D	327	THR	0	-0.078	-0.034	36.341	0.007	0.007	0.000	0.000	0.000	0.000
327	D	328	LEU	0	-0.018	0.001	32.782	-0.005	-0.005	0.000	0.000	0.000	0.000
328	D	329	ASN	0	0.091	0.075	30.343	0.000	0.000	0.000	0.000	0.000	0.000
329	D	330	GLU	-1	-0.955	-0.996	33.313	0.130	0.130	0.000	0.000	0.000	0.000
330	D	331	LEU	0	-0.047	-0.008	35.213	-0.003	-0.003	0.000	0.000	0.000	0.000
331	D	332	MET	0	0.033	0.004	29.015	0.004	0.004	0.000	0.000	0.000	0.000
332	D	333	THR	0	0.105	0.068	32.199	0.000	0.000	0.000	0.000	0.000	0.000
333	D	334	GLN	0	-0.061	-0.028	33.310	-0.006	-0.006	0.000	0.000	0.000	0.000
334	D	335	LEU	0	-0.155	-0.093	31.396	-0.012	-0.012	0.000	0.000	0.000	0.000
335	D	336	GLU	-1	-0.951	-0.958	28.547	0.242	0.242	0.000	0.000	0.000	0.000
336	D	337	ALA	0	-0.018	-0.023	32.328	0.000	0.000	0.000	0.000	0.000	0.000
337	D	338	ILE	0	-0.101	-0.036	35.341	-0.008	-0.008	0.000	0.000	0.000	0.000
338	D	339	GLU	-1	-0.906	-0.951	31.152	0.141	0.141	0.000	0.000	0.000	0.000
339	D	365	LEU	0	0.002	-0.013	40.674	-0.003	-0.003	0.000	0.000	0.000	0.000
340	D	366	THR	0	0.033	0.008	42.639	0.004	0.004	0.000	0.000	0.000	0.000
341	D	367	GLU	-1	-0.855	-0.900	42.426	0.083	0.083	0.000	0.000	0.000	0.000
342	D	368	ALA	0	0.072	0.013	43.023	0.001	0.001	0.000	0.000	0.000	0.000
343	D	369	LYS	1	0.853	0.939	44.841	-0.085	-0.085	0.000	0.000	0.000	0.000
344	D	370	ILE	0	0.095	0.073	38.512	-0.002	-0.002	0.000	0.000	0.000	0.000
345	D	371	LYS	1	1.007	1.020	41.106	-0.085	-0.085	0.000	0.000	0.000	0.000
346	D	372	LYS	1	0.952	0.963	42.175	-0.071	-0.071	0.000	0.000	0.000	0.000
347	D	373	TYR	0	-0.011	-0.025	41.860	-0.005	-0.005	0.000	0.000	0.000	0.000
348	D	374	LYS	1	0.996	0.999	35.972	-0.109	-0.109	0.000	0.000	0.000	0.000
349	D	375	VAL	0	-0.060	-0.051	39.734	0.000	0.000	0.000	0.000	0.000	0.000
350	D	376	ILE	0	-0.030	0.006	42.120	-0.003	-0.003	0.000	0.000	0.000	0.000
351	D	377	ILE	0	0.070	0.019	38.557	-0.004	-0.004	0.000	0.000	0.000	0.000
352	D	378	SER	0	-0.040	-0.021	38.450	0.001	0.001	0.000	0.000	0.000	0.000
353	D	379	SER	0	-0.022	-0.001	39.544	-0.005	-0.005	0.000	0.000	0.000	0.000
354	D	380	MET	0	-0.121	-0.041	40.528	-0.006	-0.006	0.000	0.000	0.000	0.000
355	D	381	THR	0	-0.028	-0.041	39.801	0.000	0.000	0.000	0.000	0.000	0.000
356	D	382	LYS	1	0.974	0.980	33.355	-0.094	-0.094	0.000	0.000	0.000	0.000
357	D	383	GLU	-1	-0.783	-0.899	37.451	0.086	0.086	0.000	0.000	0.000	0.000
358	D	384	GLU	-1	-0.867	-0.910	39.803	0.069	0.069	0.000	0.000	0.000	0.000
359	D	385	ARG	1	0.911	0.949	35.137	-0.108	-0.108	0.000	0.000	0.000	0.000
360	D	386	GLU	-1	-0.886	-0.953	34.446	0.131	0.131	0.000	0.000	0.000	0.000
361	D	387	ASN	0	0.017	0.014	37.234	0.005	0.005	0.000	0.000	0.000	0.000
362	D	388	PRO	0	0.026	0.030	39.982	-0.009	-0.009	0.000	0.000	0.000	0.000
363	D	389	LYS	1	0.961	0.980	42.960	-0.073	-0.073	0.000	0.000	0.000	0.000
364	D	390	ILE	0	-0.040	-0.024	43.436	-0.006	-0.006	0.000	0.000	0.000	0.000
365	D	391	ILE	0	-0.007	-0.012	44.037	-0.005	-0.005	0.000	0.000	0.000	0.000
366	D	392	LYS	1	1.005	1.003	47.864	-0.048	-0.048	0.000	0.000	0.000	0.000
367	D	393	ALA	0	0.103	0.023	51.554	0.000	0.000	0.000	0.000	0.000	0.000
368	D	394	SER	0	-0.035	-0.011	53.061	0.001	0.001	0.000	0.000	0.000	0.000
369	D	395	ARG	1	0.923	0.953	45.444	-0.062	-0.062	0.000	0.000	0.000	0.000
370	D	396	ILE	0	0.016	0.022	49.188	0.001	0.001	0.000	0.000	0.000	0.000
371	D	397	ARG	1	0.884	0.938	50.657	-0.041	-0.041	0.000	0.000	0.000	0.000
372	D	398	ARG	1	0.898	0.945	44.739	-0.062	-0.062	0.000	0.000	0.000	0.000
373	D	399	ILE	0	0.073	0.047	45.284	-0.001	-0.001	0.000	0.000	0.000	0.000
374	D	400	ALA	0	0.085	0.069	47.777	0.000	0.000	0.000	0.000	0.000	0.000
375	D	401	ARG	1	0.991	0.972	49.549	-0.040	-0.040	0.000	0.000	0.000	0.000
376	D	402	GLY	0	0.030	0.022	47.506	-0.002	-0.002	0.000	0.000	0.000	0.000
377	D	403	SER	0	-0.208	-0.075	45.439	0.001	0.001	0.000	0.000	0.000	0.000
378	D	404	GLY	0	-0.029	-0.013	46.648	0.001	0.001	0.000	0.000	0.000	0.000
379	D	405	THR	0	-0.074	-0.034	47.792	0.000	0.000	0.000	0.000	0.000	0.000
380	D	406	THR	0	-0.003	-0.034	50.692	-0.004	-0.004	0.000	0.000	0.000	0.000
381	D	407	GLU	-1	-0.936	-0.981	52.085	0.052	0.052	0.000	0.000	0.000	0.000
382	D	408	ASN	0	0.048	-0.011	52.929	0.002	0.002	0.000	0.000	0.000	0.000
383	D	409	ASP	-1	-0.840	-0.892	49.892	0.066	0.066	0.000	0.000	0.000	0.000
384	D	410	VAL	0	0.015	0.006	47.118	0.004	0.004	0.000	0.000	0.000	0.000
385	D	411	ARG	1	0.916	0.961	48.204	-0.053	-0.053	0.000	0.000	0.000	0.000
386	D	412	GLU	-1	-0.888	-0.944	49.116	0.077	0.077	0.000	0.000	0.000	0.000
387	D	413	VAL	0	0.014	0.015	43.530	0.004	0.004	0.000	0.000	0.000	0.000
388	D	414	LEU	0	-0.068	-0.039	45.043	0.004	0.004	0.000	0.000	0.000	0.000
389	D	415	ARG	1	0.953	0.987	46.752	-0.068	-0.068	0.000	0.000	0.000	0.000
390	D	416	TYR	0	-0.014	0.040	41.123	0.000	0.000	0.000	0.000	0.000	0.000
391	D	417	TYR	0	0.029	0.020	38.801	0.002	0.002	0.000	0.000	0.000	0.000
392	D	418	GLU	-1	-0.984	-0.995	43.195	0.087	0.087	0.000	0.000	0.000	0.000
393	D	419	THR	0	-0.059	-0.070	45.168	0.000	0.000	0.000	0.000	0.000	0.000
394	D	420	THR	0	0.022	-0.005	39.099	0.005	0.005	0.000	0.000	0.000	0.000
395	D	421	LYS	1	0.914	0.945	40.070	-0.105	-0.105	0.000	0.000	0.000	0.000
396	D	422	ASN	0	0.008	0.038	41.148	0.006	0.006	0.000	0.000	0.000	0.000
397	D	423	ALA	0	-0.071	-0.036	42.010	-0.005	-0.005	0.000	0.000	0.000	0.000
398	D	424	ILE	0	-0.002	0.010	36.143	0.006	0.006	0.000	0.000	0.000	0.000
399	D	425	ASP	-1	-0.873	-0.962	38.254	0.141	0.141	0.000	0.000	0.000	0.000
400	D	426	LYS	1	0.873	0.935	39.399	-0.119	-0.119	0.000	0.000	0.000	0.000
401	D	427	LEU	0	0.035	0.024	33.959	-0.002	-0.002	0.000	0.000	0.000	0.000

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