FMO DATABASE

FMODB ID: 8NJKY

Calculation Name: 1O20-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O20

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYC9

Base Structure: X-ray

Registration Date: 2023-09-26

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	414
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7021072.344804
FMO2-HF: Nuclear repulsion	6860981.916011
FMO2-HF: Total energy	-160090.428792
FMO2-MP2: Total energy	-160565.671422

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(A:2:ASP)

Summations of interaction energy for fragment #1(A:2:ASP)

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.
-72.373	-58.021	8.451	-10.535	-12.266	0.083

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.860 / q_NPA : -0.952

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	A	4	LEU	0	0.014	0.008	2.739	-15.054	-10.695	0.711	-2.255	-2.815	0.023
4	A	5	LEU	0	0.020	0.013	2.076	-38.009	-31.547	6.839	-6.046	-7.254	0.083
5	A	6	GLU	-1	-0.975	-0.984	2.458	17.349	20.766	0.902	-2.230	-2.089	-0.023
6	A	7	LYS	1	0.814	0.881	5.379	-36.148	-36.034	-0.001	-0.004	-0.108	0.000
7	A	8	ALA	0	0.027	0.017	6.756	-4.627	-4.627	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.923	0.963	5.615	-41.577	-41.577	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.962	0.990	8.408	-28.116	-28.116	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.031	0.025	11.405	-2.087	-2.087	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.917	0.980	12.647	-20.409	-20.409	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.966	-0.986	12.708	20.062	20.062	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.012	0.000	15.479	-1.296	-1.296	0.000	0.000	0.000	0.000
14	A	15	TRP	0	-0.015	-0.016	17.246	-0.965	-0.965	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.933	-0.964	18.951	13.061	13.061	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.016	0.014	20.814	-0.754	-0.754	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.023	-0.005	20.953	-0.630	-0.630	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.792	0.910	22.330	-13.824	-13.824	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.058	-0.041	24.547	-0.785	-0.785	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.029	0.044	26.672	-0.436	-0.436	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.019	-0.004	28.454	-0.183	-0.183	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.011	-0.056	30.778	0.111	0.111	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.903	0.965	32.246	-8.279	-8.279	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.796	-0.901	28.722	10.275	10.275	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.845	0.917	26.897	-10.941	-10.941	0.000	0.000	0.000	0.000
26	A	27	ASN	0	0.053	0.013	28.741	0.363	0.363	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.920	0.979	31.004	-9.843	-9.843	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.042	0.021	25.961	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.008	0.004	27.011	0.131	0.131	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.930	0.967	28.688	-8.878	-8.878	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.885	0.923	28.606	-10.180	-10.180	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.000	0.007	24.229	0.122	0.122	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.021	-0.017	27.628	0.038	0.038	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.918	-0.965	30.778	9.240	9.240	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.908	0.973	26.526	-10.792	-10.792	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.042	-0.030	25.685	0.128	0.128	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.905	-0.958	28.919	8.868	8.868	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.911	-0.966	30.372	9.745	9.745	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.771	0.881	25.982	-11.264	-11.264	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.765	0.872	28.401	-8.882	-8.882	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.960	0.971	30.293	-8.722	-8.722	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.845	-0.925	25.456	10.791	10.791	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.016	-0.009	25.277	0.396	0.396	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.036	-0.023	26.687	0.168	0.168	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.844	-0.906	26.998	10.625	10.625	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.005	-0.008	22.967	0.160	0.160	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.035	-0.045	24.700	-0.183	-0.183	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.832	0.918	26.424	-10.453	-10.453	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.011	0.003	23.447	-0.057	-0.057	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.734	-0.830	22.111	14.400	14.400	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.043	-0.022	24.730	-0.078	-0.078	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.877	-0.945	28.365	9.752	9.752	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.984	0.992	20.418	-14.481	-14.481	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.037	-0.019	26.561	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.844	0.904	27.532	-9.708	-9.708	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.917	-0.951	28.226	10.701	10.701	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.809	0.906	23.777	-13.195	-13.195	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.003	0.004	29.138	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.043	-0.010	27.378	-0.052	-0.052	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.953	0.974	30.657	-9.708	-9.708	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.690	-0.877	32.602	9.630	9.630	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.001	0.014	33.676	0.018	0.018	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.095	-0.057	28.630	0.108	0.108	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.051	0.038	29.097	0.397	0.397	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.837	-0.918	30.019	9.743	9.743	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.877	0.947	27.858	-10.965	-10.965	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.015	0.004	24.190	0.299	0.299	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.001	0.015	27.163	0.207	0.207	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.014	-0.010	26.043	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.014	-0.007	30.454	-0.242	-0.242	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.771	-0.900	33.084	9.087	9.087	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.976	0.992	35.049	-7.896	-7.896	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.820	0.904	31.174	-9.789	-9.789	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.012	0.014	29.648	0.241	0.241	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.845	-0.919	31.632	8.836	8.836	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.989	-0.986	32.495	9.463	9.463	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.029	-0.013	27.023	0.271	0.271	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.033	0.027	30.177	0.182	0.182	0.000	0.000	0.000	0.000
79	A	80	LYS	1	1.003	1.004	32.392	-8.476	-8.476	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.020	-0.008	29.969	-0.109	-0.109	0.000	0.000	0.000	0.000
81	A	82	CYS	0	-0.018	-0.015	29.237	0.162	0.162	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.975	-0.986	30.984	8.596	8.596	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.049	-0.025	33.600	-0.253	-0.253	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.019	0.008	28.619	-0.146	-0.146	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.037	-0.015	31.953	-0.068	-0.068	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.040	-0.020	33.553	-0.141	-0.141	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.014	0.017	32.138	-0.204	-0.204	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.823	0.890	34.946	-8.724	-8.724	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.720	-0.832	30.945	10.630	10.630	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.017	0.005	29.936	-0.306	-0.306	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.022	-0.005	28.042	-0.094	-0.094	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.006	-0.004	31.161	-0.232	-0.232	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.891	-0.931	33.863	8.592	8.592	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.010	-0.006	35.659	0.194	0.194	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.083	-0.035	33.923	-0.076	-0.076	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.758	-0.870	38.319	7.917	7.917	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.013	-0.043	40.391	0.133	0.133	0.000	0.000	0.000	0.000
98	A	99	TRP	0	-0.044	-0.011	40.750	-0.132	-0.132	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.001	-0.003	45.395	0.143	0.143	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.778	0.879	45.389	-7.035	-7.035	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.904	-0.961	48.866	6.098	6.098	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.693	-0.823	49.131	6.633	6.633	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.010	0.004	50.501	0.006	0.006	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.056	-0.006	43.404	0.119	0.119	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.954	0.979	43.026	-7.116	-7.116	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.017	-0.006	39.979	0.230	0.230	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.025	0.024	38.959	-0.168	-0.168	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.824	0.920	35.913	-8.266	-8.266	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.003	-0.009	33.512	-0.174	-0.174	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.931	0.977	31.193	-9.149	-9.149	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.052	-0.025	26.846	-0.182	-0.182	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.051	0.027	23.636	-0.042	-0.042	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.013	0.000	21.176	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	115	GLY	0	-0.012	-0.015	19.350	0.279	0.279	0.000	0.000	0.000	0.000
115	A	116	PRO	0	-0.027	-0.002	14.628	-0.308	-0.308	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.014	0.003	16.408	0.221	0.221	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.024	0.010	13.667	0.805	0.805	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.020	-0.007	14.364	-1.204	-1.204	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.002	-0.001	13.076	1.067	1.067	0.000	0.000	0.000	0.000
120	A	121	TYR	0	-0.010	-0.027	15.786	-0.901	-0.901	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.883	-0.957	17.626	16.331	16.331	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.004	-0.008	19.955	0.332	0.332	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.975	0.992	22.509	-11.702	-11.702	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.047	0.031	22.561	0.391	0.391	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.005	-0.039	23.430	0.459	0.459	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.012	0.011	21.013	-0.043	-0.043	0.000	0.000	0.000	0.000
127	A	128	THR	0	-0.007	0.017	19.179	0.535	0.535	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.055	0.034	21.190	0.314	0.314	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.868	-0.908	23.972	11.586	11.586	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.024	-0.028	20.654	0.139	0.139	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.023	0.007	20.157	0.290	0.290	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.013	-0.008	21.637	-0.085	-0.085	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.026	0.014	24.904	-0.350	-0.350	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.004	0.014	20.683	-0.253	-0.253	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.022	0.010	20.785	-0.219	-0.219	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.817	0.918	23.724	-10.111	-10.111	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.046	-0.030	25.249	-0.259	-0.259	0.000	0.000	0.000	0.000
138	A	139	GLY	0	-0.001	-0.005	24.741	-0.049	-0.049	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.036	-0.027	20.309	0.478	0.478	0.000	0.000	0.000	0.000
140	A	141	THR	0	0.021	-0.003	16.180	-0.183	-0.183	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.020	-0.005	16.117	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.008	0.010	8.472	0.507	0.507	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.011	-0.002	12.918	-0.308	-0.308	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.945	0.964	10.752	-21.299	-21.299	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.024	0.026	13.121	-1.093	-1.093	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.017	-0.028	15.353	1.014	1.014	0.000	0.000	0.000	0.000
147	A	148	SER	0	0.012	-0.011	16.637	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.951	-0.966	17.628	13.928	13.928	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.007	0.022	20.301	-0.513	-0.513	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.017	0.016	14.264	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	152	ASN	0	-0.073	-0.062	18.083	0.640	0.640	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.011	-0.013	20.200	-0.401	-0.401	0.000	0.000	0.000	0.000
153	A	154	ASN	0	0.018	-0.002	18.115	-0.896	-0.896	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.959	0.993	14.788	-18.471	-18.471	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.027	0.026	18.171	-0.054	-0.054	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.004	0.001	21.624	-0.340	-0.340	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.007	-0.016	16.103	-0.247	-0.247	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.021	-0.012	19.051	0.094	0.094	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.024	0.014	19.879	-0.268	-0.268	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.010	-0.005	20.838	-0.341	-0.341	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.865	0.927	14.067	-19.121	-19.121	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.799	-0.879	20.448	11.615	11.615	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.013	0.007	23.148	-0.419	-0.419	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.054	-0.022	20.056	-0.317	-0.317	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.979	0.993	20.723	-13.461	-13.461	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.910	-0.919	23.378	10.101	10.101	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.138	-0.086	25.380	-0.504	-0.504	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.947	-0.969	25.705	10.574	10.574	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.069	-0.024	22.374	0.326	0.326	0.000	0.000	0.000	0.000
170	A	171	PRO	0	0.030	0.010	18.973	0.114	0.114	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.841	-0.937	17.568	15.952	15.952	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.005	-0.005	14.209	-0.083	-0.083	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.042	-0.036	15.265	0.992	0.992	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.002	0.000	16.399	0.037	0.037	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.864	-0.928	11.143	23.826	23.826	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.001	-0.008	12.372	-0.283	-0.283	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.038	-0.017	6.960	1.285	1.285	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.939	-0.981	9.742	20.251	20.251	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.039	-0.010	6.390	-4.685	-4.685	0.000	0.000	0.000	0.000
180	A	181	THR	0	0.054	0.000	9.514	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.854	-0.885	10.032	25.508	25.508	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.953	0.970	10.695	-16.685	-16.685	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.041	-0.042	10.009	0.920	0.920	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.059	0.019	5.464	1.974	1.974	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.017	-0.004	8.109	0.826	0.826	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.028	-0.011	10.967	-0.836	-0.836	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.895	-0.946	6.151	42.945	42.945	0.000	0.000	0.000	0.000
188	A	189	MET	0	-0.038	-0.007	8.133	-0.277	-0.277	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.049	-0.021	8.857	-1.867	-1.867	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.958	0.985	10.623	-26.388	-26.388	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.005	0.017	6.105	-0.452	-0.452	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.948	0.967	10.380	-19.898	-19.898	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.942	-0.961	11.329	25.103	25.103	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.065	-0.046	8.427	0.297	0.297	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.002	-0.003	10.531	-1.273	-1.273	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.002	0.000	13.814	-0.065	-0.065	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.044	-0.024	16.685	-1.014	-1.014	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.013	0.003	13.776	1.144	1.144	0.000	0.000	0.000	0.000
199	A	200	ILE	0	0.006	-0.012	16.897	-1.107	-1.107	0.000	0.000	0.000	0.000
200	A	201	PRO	0	-0.019	0.011	18.403	0.460	0.460	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.934	0.957	19.325	-13.602	-13.602	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.014	-0.008	20.973	0.562	0.562	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.013	0.008	23.417	-0.444	-0.444	0.000	0.000	0.000	0.000
204	A	205	TYR	0	0.055	-0.006	23.563	0.733	0.733	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.011	0.045	23.562	0.225	0.225	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.056	-0.030	16.634	0.621	0.621	0.000	0.000	0.000	0.000
207	A	208	ILE	0	0.007	0.011	19.377	0.874	0.874	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.040	-0.013	21.414	0.448	0.448	0.000	0.000	0.000	0.000
209	A	210	PHE	0	0.000	0.016	14.445	0.329	0.329	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.022	0.006	15.571	0.749	0.749	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.916	0.948	17.753	-13.349	-13.349	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.937	-0.967	20.719	14.025	14.025	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.113	-0.069	16.146	0.125	0.125	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.026	-0.001	15.521	1.290	1.290	0.000	0.000	0.000	0.000
215	A	216	THR	0	-0.054	-0.034	14.623	-0.574	-0.574	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.041	-0.002	13.181	-0.959	-0.959	0.000	0.000	0.000	0.000
217	A	218	PRO	0	0.006	-0.002	16.368	-0.501	-0.501	0.000	0.000	0.000	0.000
218	A	219	VAL	0	0.044	0.019	18.445	0.673	0.673	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.041	-0.012	20.618	-0.767	-0.767	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.872	-0.954	22.802	13.134	13.134	0.000	0.000	0.000	0.000
221	A	222	THR	0	-0.101	-0.059	24.605	-0.440	-0.440	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.045	0.029	26.702	0.221	0.221	0.000	0.000	0.000	0.000
223	A	224	VAL	0	0.021	0.003	28.670	-0.112	-0.112	0.000	0.000	0.000	0.000
224	A	225	GLY	0	-0.005	0.026	31.423	-0.087	-0.087	0.000	0.000	0.000	0.000
225	A	226	ASN	0	0.011	0.025	34.774	-0.258	-0.258	0.000	0.000	0.000	0.000
226	A	227	CYS	0	-0.032	0.009	37.573	-0.081	-0.081	0.000	0.000	0.000	0.000
227	A	228	HIS	0	0.006	-0.025	40.076	-0.244	-0.244	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.013	-0.006	43.791	0.008	0.008	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.013	-0.011	46.861	-0.078	-0.078	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.005	-0.005	49.976	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	232	ASP	-1	-0.753	-0.875	53.327	5.743	5.743	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.942	-0.983	55.765	5.186	5.186	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.010	-0.012	59.254	-0.030	-0.030	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.015	0.012	56.079	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.794	-0.890	57.852	5.343	5.343	0.000	0.000	0.000	0.000
236	A	237	LEU	0	0.050	0.011	57.508	0.120	0.120	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.878	0.924	57.748	-5.216	-5.216	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.927	0.954	55.778	-5.501	-5.501	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.027	0.020	53.563	0.119	0.119	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.047	0.037	52.477	0.148	0.148	0.000	0.000	0.000	0.000
241	A	242	PRO	0	0.015	-0.001	52.026	0.134	0.134	0.000	0.000	0.000	0.000
242	A	243	VAL	0	-0.020	0.003	48.261	0.159	0.159	0.000	0.000	0.000	0.000
243	A	244	ILE	0	0.023	0.013	47.766	0.186	0.186	0.000	0.000	0.000	0.000
244	A	245	ILE	0	0.032	0.023	47.345	0.171	0.171	0.000	0.000	0.000	0.000
245	A	246	ASN	0	-0.044	0.005	45.273	0.246	0.246	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.009	-0.008	43.560	0.180	0.180	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.824	0.932	40.907	-7.627	-7.627	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.010	-0.034	42.811	0.143	0.143	0.000	0.000	0.000	0.000
249	A	250	GLN	0	0.005	0.039	42.094	0.166	0.166	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.853	0.892	37.308	-8.126	-8.126	0.000	0.000	0.000	0.000
251	A	252	PRO	0	0.100	0.052	38.376	0.199	0.199	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.011	0.024	35.623	0.097	0.097	0.000	0.000	0.000	0.000
253	A	254	THR	0	-0.106	-0.057	33.383	0.464	0.464	0.000	0.000	0.000	0.000
254	A	255	CYS	0	0.049	0.023	31.244	-0.226	-0.226	0.000	0.000	0.000	0.000
255	A	256	ASN	0	-0.002	-0.005	34.188	-0.168	-0.168	0.000	0.000	0.000	0.000
256	A	257	ALA	0	0.003	0.013	36.903	-0.289	-0.289	0.000	0.000	0.000	0.000
257	A	258	ALA	0	-0.011	-0.002	39.371	0.066	0.066	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.801	-0.908	38.114	8.386	8.386	0.000	0.000	0.000	0.000
259	A	260	LYS	1	0.762	0.866	40.604	-8.149	-8.149	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.023	-0.009	44.735	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.018	0.001	47.081	-0.078	-0.078	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.016	0.001	50.367	-0.030	-0.030	0.000	0.000	0.000	0.000
263	A	264	HIS	0	0.045	0.034	54.079	-0.043	-0.043	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.904	-0.976	56.883	5.336	5.336	0.000	0.000	0.000	0.000
265	A	266	LYS	1	0.871	0.938	59.536	-5.197	-5.197	0.000	0.000	0.000	0.000
266	A	267	ILE	0	0.028	0.029	57.109	-0.082	-0.082	0.000	0.000	0.000	0.000
267	A	268	ALA	0	-0.007	0.013	58.551	0.012	0.012	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.958	0.971	59.627	-5.028	-5.028	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.943	-0.972	62.792	5.105	5.105	0.000	0.000	0.000	0.000
270	A	271	PHE	0	0.015	0.001	54.201	0.031	0.031	0.000	0.000	0.000	0.000
271	A	272	LEU	0	0.005	-0.001	54.895	0.071	0.071	0.000	0.000	0.000	0.000
272	A	273	PRO	0	0.000	-0.013	57.214	0.084	0.084	0.000	0.000	0.000	0.000
273	A	274	VAL	0	0.032	0.030	58.168	0.028	0.028	0.000	0.000	0.000	0.000
274	A	275	ILE	0	-0.002	0.000	52.095	0.065	0.065	0.000	0.000	0.000	0.000
275	A	276	VAL	0	0.009	0.004	53.700	0.129	0.129	0.000	0.000	0.000	0.000
276	A	277	GLU	-1	-0.958	-0.969	54.368	5.480	5.480	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.852	-0.950	53.453	5.961	5.961	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.019	-0.019	48.504	0.125	0.125	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.883	0.942	50.625	-5.861	-5.861	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.868	0.953	52.575	-5.760	-5.760	0.000	0.000	0.000	0.000
281	A	282	HIS	0	-0.121	-0.059	48.561	0.033	0.033	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.019	-0.010	47.989	0.166	0.166	0.000	0.000	0.000	0.000
283	A	284	VAL	0	-0.066	-0.024	46.073	0.144	0.144	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.838	-0.909	46.171	6.945	6.945	0.000	0.000	0.000	0.000
285	A	286	VAL	0	-0.033	-0.031	47.194	0.119	0.119	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.827	0.906	42.808	-7.484	-7.484	0.000	0.000	0.000	0.000
287	A	288	GLY	0	0.008	-0.005	49.334	0.013	0.013	0.000	0.000	0.000	0.000
288	A	289	CYM	-1	-0.874	-0.832	51.483	6.120	6.120	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.792	-0.890	52.643	5.759	5.759	0.000	0.000	0.000	0.000
290	A	291	LYS	1	1.003	0.976	55.988	-5.737	-5.737	0.000	0.000	0.000	0.000
291	A	292	THR	0	0.007	-0.052	53.431	-0.092	-0.092	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.839	0.909	54.903	-5.892	-5.892	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.996	-0.990	57.465	5.282	5.282	0.000	0.000	0.000	0.000
294	A	295	ILE	0	-0.116	-0.049	59.579	-0.128	-0.128	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.018	-0.012	57.309	-0.082	-0.082	0.000	0.000	0.000	0.000
296	A	297	PRO	0	0.009	0.003	57.812	0.105	0.105	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.871	-0.940	57.518	5.737	5.737	0.000	0.000	0.000	0.000
298	A	299	VAL	0	-0.081	-0.022	52.876	0.104	0.104	0.000	0.000	0.000	0.000
299	A	300	VAL	0	0.022	0.010	48.623	-0.072	-0.072	0.000	0.000	0.000	0.000
300	A	301	PRO	0	-0.029	-0.027	51.193	0.035	0.035	0.000	0.000	0.000	0.000
301	A	302	ALA	0	0.005	0.017	47.839	0.125	0.125	0.000	0.000	0.000	0.000
302	A	303	THR	0	-0.057	-0.035	45.082	-0.066	-0.066	0.000	0.000	0.000	0.000
303	A	304	GLU	-1	-0.911	-0.981	44.467	7.355	7.355	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.841	-0.915	40.725	8.173	8.173	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.780	-0.844	40.743	7.601	7.601	0.000	0.000	0.000	0.000
306	A	307	TRP	0	-0.037	-0.013	41.869	0.116	0.116	0.000	0.000	0.000	0.000
307	A	308	PRO	0	-0.005	-0.018	37.632	0.042	0.042	0.000	0.000	0.000	0.000
308	A	309	THR	0	-0.062	-0.030	36.982	0.340	0.340	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.751	-0.866	33.176	9.598	9.598	0.000	0.000	0.000	0.000
310	A	311	TYR	0	-0.067	-0.061	35.979	0.131	0.131	0.000	0.000	0.000	0.000
311	A	312	LEU	0	-0.090	-0.029	31.968	0.203	0.203	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.854	-0.930	36.592	8.201	8.201	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.086	-0.040	39.648	-0.082	-0.082	0.000	0.000	0.000	0.000
314	A	315	ILE	0	0.009	0.013	41.077	-0.178	-0.178	0.000	0.000	0.000	0.000
315	A	316	ILE	0	-0.015	-0.004	43.341	0.127	0.127	0.000	0.000	0.000	0.000
316	A	317	ALA	0	0.017	0.025	45.292	-0.116	-0.116	0.000	0.000	0.000	0.000
317	A	318	ILE	0	-0.018	-0.016	46.820	0.041	0.041	0.000	0.000	0.000	0.000
318	A	319	LYS	1	0.967	0.971	49.402	-6.601	-6.601	0.000	0.000	0.000	0.000
319	A	320	VAL	0	-0.034	-0.023	51.301	-0.014	-0.014	0.000	0.000	0.000	0.000
320	A	321	VAL	0	-0.029	-0.011	51.299	0.048	0.048	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.959	0.969	54.589	-5.532	-5.532	0.000	0.000	0.000	0.000
322	A	323	ASN	0	-0.025	-0.034	55.793	-0.020	-0.020	0.000	0.000	0.000	0.000
323	A	324	VAL	0	0.088	0.036	51.975	0.086	0.086	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.888	-0.939	51.883	6.097	6.097	0.000	0.000	0.000	0.000
325	A	326	GLU	-1	-0.883	-0.945	51.560	6.211	6.211	0.000	0.000	0.000	0.000
326	A	327	ALA	0	-0.026	-0.001	50.063	0.134	0.134	0.000	0.000	0.000	0.000
327	A	328	ILE	0	0.005	-0.008	47.122	0.174	0.174	0.000	0.000	0.000	0.000
328	A	329	GLU	-1	-0.897	-0.945	46.555	6.973	6.973	0.000	0.000	0.000	0.000
329	A	330	HIS	0	0.007	0.010	45.161	0.046	0.046	0.000	0.000	0.000	0.000
330	A	331	ILE	0	0.021	0.003	42.693	0.173	0.173	0.000	0.000	0.000	0.000
331	A	332	LYS	1	0.826	0.905	42.055	-6.784	-6.784	0.000	0.000	0.000	0.000
332	A	333	LYS	1	0.854	0.954	41.274	-7.106	-7.106	0.000	0.000	0.000	0.000
333	A	334	TYR	0	-0.009	-0.029	40.209	0.082	0.082	0.000	0.000	0.000	0.000
334	A	335	SER	0	-0.029	-0.004	38.967	0.249	0.249	0.000	0.000	0.000	0.000
335	A	336	THR	0	-0.049	-0.070	33.466	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	337	GLY	0	0.015	0.009	33.901	0.289	0.289	0.000	0.000	0.000	0.000
337	A	338	HIS	0	0.017	0.042	32.579	-0.136	-0.136	0.000	0.000	0.000	0.000
338	A	339	SER	0	-0.008	-0.032	35.618	-0.093	-0.093	0.000	0.000	0.000	0.000
339	A	340	GLU	-1	-0.724	-0.825	39.015	7.971	7.971	0.000	0.000	0.000	0.000
340	A	341	SER	0	-0.055	-0.027	42.546	-0.098	-0.098	0.000	0.000	0.000	0.000
341	A	342	ILE	0	-0.023	0.015	45.948	-0.068	-0.068	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.010	-0.007	49.507	-0.032	-0.032	0.000	0.000	0.000	0.000
343	A	344	THR	0	-0.051	-0.069	52.394	-0.121	-0.121	0.000	0.000	0.000	0.000
344	A	345	GLU	-1	-0.892	-0.929	55.537	5.642	5.642	0.000	0.000	0.000	0.000
345	A	346	ASN	0	-0.050	-0.011	57.563	-0.045	-0.045	0.000	0.000	0.000	0.000
346	A	347	TYR	0	0.044	0.011	56.659	0.106	0.106	0.000	0.000	0.000	0.000
347	A	348	SER	0	0.006	-0.013	55.966	0.101	0.101	0.000	0.000	0.000	0.000
348	A	349	ASN	0	-0.011	-0.017	55.029	0.083	0.083	0.000	0.000	0.000	0.000
349	A	350	ALA	0	0.044	0.027	52.215	0.134	0.134	0.000	0.000	0.000	0.000
350	A	351	LYS	1	0.927	0.968	50.952	-5.875	-5.875	0.000	0.000	0.000	0.000
351	A	352	LYS	1	0.843	0.907	50.895	-6.081	-6.081	0.000	0.000	0.000	0.000
352	A	353	PHE	0	0.035	0.014	46.091	0.116	0.116	0.000	0.000	0.000	0.000
353	A	354	VAL	0	-0.008	-0.011	46.538	0.152	0.152	0.000	0.000	0.000	0.000
354	A	355	SER	0	-0.056	-0.022	45.809	0.116	0.116	0.000	0.000	0.000	0.000
355	A	356	GLU	-1	-0.893	-0.936	45.989	6.601	6.601	0.000	0.000	0.000	0.000
356	A	357	ILE	0	-0.052	-0.004	42.379	0.138	0.138	0.000	0.000	0.000	0.000
357	A	358	ASP	-1	-0.779	-0.877	37.896	8.728	8.728	0.000	0.000	0.000	0.000
358	A	359	ALA	0	-0.022	-0.017	37.383	0.154	0.154	0.000	0.000	0.000	0.000
359	A	360	ALA	0	-0.038	-0.040	34.229	-0.059	-0.059	0.000	0.000	0.000	0.000
360	A	361	ALA	0	-0.044	-0.010	36.237	-0.068	-0.068	0.000	0.000	0.000	0.000
361	A	362	VAL	0	0.000	0.007	39.331	-0.021	-0.021	0.000	0.000	0.000	0.000
362	A	363	TYR	0	-0.042	-0.054	39.792	-0.133	-0.133	0.000	0.000	0.000	0.000
363	A	364	VAL	0	0.026	0.003	45.642	-0.076	-0.076	0.000	0.000	0.000	0.000
364	A	365	ASN	0	-0.037	-0.025	49.405	0.061	0.061	0.000	0.000	0.000	0.000
365	A	366	ALA	0	0.013	0.004	46.558	-0.033	-0.033	0.000	0.000	0.000	0.000
366	A	367	SER	0	0.021	0.004	44.580	0.091	0.091	0.000	0.000	0.000	0.000
367	A	368	THR	0	0.056	0.008	40.566	-0.049	-0.049	0.000	0.000	0.000	0.000
368	A	369	ARG	1	0.834	0.914	37.424	-8.003	-8.003	0.000	0.000	0.000	0.000
369	A	370	PHE	0	-0.057	-0.024	39.619	0.086	0.086	0.000	0.000	0.000	0.000
370	A	371	THR	0	-0.006	0.007	35.152	0.003	0.003	0.000	0.000	0.000	0.000
371	A	372	ASP	-1	-0.826	-0.918	34.493	9.345	9.345	0.000	0.000	0.000	0.000
372	A	373	GLY	0	0.040	0.013	33.538	-0.212	-0.212	0.000	0.000	0.000	0.000
373	A	374	GLY	0	-0.053	-0.013	34.509	-0.179	-0.179	0.000	0.000	0.000	0.000
374	A	375	GLN	0	-0.065	-0.036	36.807	-0.425	-0.425	0.000	0.000	0.000	0.000
375	A	376	PHE	0	-0.032	-0.012	36.839	-0.193	-0.193	0.000	0.000	0.000	0.000
376	A	377	GLY	0	-0.020	-0.001	39.121	-0.046	-0.046	0.000	0.000	0.000	0.000
377	A	378	PHE	0	-0.023	-0.017	32.624	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	379	GLY	0	-0.049	-0.011	34.234	0.190	0.190	0.000	0.000	0.000	0.000
379	A	380	ALA	0	-0.021	-0.033	30.275	0.007	0.007	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.846	-0.928	29.367	10.338	10.338	0.000	0.000	0.000	0.000
381	A	382	ILE	0	-0.027	-0.015	22.540	0.198	0.198	0.000	0.000	0.000	0.000
382	A	383	GLY	0	-0.031	-0.020	25.906	0.310	0.310	0.000	0.000	0.000	0.000
383	A	384	ILE	0	0.001	0.013	27.842	-0.076	-0.076	0.000	0.000	0.000	0.000
384	A	385	SER	0	-0.049	-0.039	27.616	0.246	0.246	0.000	0.000	0.000	0.000
385	A	386	THR	0	0.074	0.020	28.870	-0.359	-0.359	0.000	0.000	0.000	0.000
386	A	387	GLN	0	-0.002	0.015	25.062	0.005	0.005	0.000	0.000	0.000	0.000
387	A	388	ARG	1	0.877	0.925	29.808	-9.253	-9.253	0.000	0.000	0.000	0.000
388	A	389	PHE	0	-0.037	-0.035	25.751	-0.125	-0.125	0.000	0.000	0.000	0.000
389	A	390	HIS	0	-0.029	0.017	26.696	0.300	0.300	0.000	0.000	0.000	0.000
390	A	391	ALA	0	0.026	0.003	28.024	-0.283	-0.283	0.000	0.000	0.000	0.000
391	A	392	ARG	1	0.808	0.932	29.357	-8.895	-8.895	0.000	0.000	0.000	0.000
392	A	393	GLY	0	0.045	0.025	31.900	-0.240	-0.240	0.000	0.000	0.000	0.000
393	A	394	PRO	0	0.000	0.005	30.839	0.418	0.418	0.000	0.000	0.000	0.000
394	A	395	VAL	0	0.009	0.022	25.241	-0.051	-0.051	0.000	0.000	0.000	0.000
395	A	396	GLY	0	0.057	0.024	28.096	0.197	0.197	0.000	0.000	0.000	0.000
396	A	397	LEU	0	0.004	-0.005	27.976	0.263	0.263	0.000	0.000	0.000	0.000
397	A	398	ARG	1	0.920	0.961	28.491	-8.815	-8.815	0.000	0.000	0.000	0.000
398	A	399	GLU	-1	-0.824	-0.898	28.170	10.327	10.327	0.000	0.000	0.000	0.000
399	A	400	LEU	0	-0.018	0.014	23.082	0.485	0.485	0.000	0.000	0.000	0.000
400	A	401	THR	0	-0.072	-0.052	25.073	0.137	0.137	0.000	0.000	0.000	0.000
401	A	402	THR	0	0.046	0.017	25.629	-0.241	-0.241	0.000	0.000	0.000	0.000
402	A	403	TYR	0	-0.035	-0.028	28.035	-0.410	-0.410	0.000	0.000	0.000	0.000
403	A	404	LYS	1	0.958	0.992	29.529	-10.290	-10.290	0.000	0.000	0.000	0.000
404	A	405	PHE	0	0.031	0.002	31.815	-0.247	-0.247	0.000	0.000	0.000	0.000
405	A	406	VAL	0	-0.035	-0.016	34.681	0.203	0.203	0.000	0.000	0.000	0.000
406	A	407	VAL	0	0.002	-0.014	36.774	-0.180	-0.180	0.000	0.000	0.000	0.000
407	A	408	LEU	0	-0.038	-0.013	39.878	0.084	0.084	0.000	0.000	0.000	0.000
408	A	409	GLY	0	0.027	0.002	42.537	-0.130	-0.130	0.000	0.000	0.000	0.000
409	A	410	GLU	-1	-0.983	-0.985	45.148	6.464	6.464	0.000	0.000	0.000	0.000
410	A	411	TYR	0	-0.046	-0.026	44.907	-0.114	-0.114	0.000	0.000	0.000	0.000
411	A	412	HIS	0	0.044	0.023	45.647	0.026	0.026	0.000	0.000	0.000	0.000
412	A	413	VAL	0	-0.011	-0.005	45.212	0.188	0.188	0.000	0.000	0.000	0.000
413	A	414	ARG	1	0.903	0.950	42.039	-7.516	-7.516	0.000	0.000	0.000	0.000
414	A	415	GLU	-1	-0.933	-0.959	46.591	6.247	6.247	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)