FMO DATABASE

FMODB ID: J2MK9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7040669.570636
FMO2-HF: Nuclear repulsion	6880576.545736
FMO2-HF: Total energy	-160093.0249
FMO2-MP2: Total energy	-160568.512158

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.
-96.938	-92.823	18.999	-9.971	-13.143	0.129

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 : -0.832 / q_NPA : -0.930

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	0.001	0.014	2.051	-21.992	-20.314	6.821	-3.811	-4.688	0.048
4	A	5	LEU	0	0.035	0.000	1.871	-36.610	-35.615	12.163	-5.656	-7.502	0.078
5	A	6	GLU	-1	-0.891	-0.910	3.699	18.246	19.452	0.017	-0.498	-0.725	0.003
6	A	7	LYS	1	0.770	0.860	5.370	-38.113	-37.976	-0.001	-0.006	-0.130	0.000
7	A	8	ALA	0	0.030	0.010	6.526	-4.921	-4.921	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.853	0.931	5.269	-45.818	-45.818	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.882	0.944	7.919	-33.450	-33.450	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.038	0.021	11.143	-2.313	-2.313	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.823	0.903	12.651	-20.256	-20.256	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.939	-0.977	11.824	22.249	22.249	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.014	0.002	15.645	-1.397	-1.397	0.000	0.000	0.000	0.000
14	A	15	TRP	0	0.009	0.002	17.295	-1.042	-1.042	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.811	-0.881	19.183	14.021	14.021	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.003	0.016	21.309	-0.809	-0.809	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.003	-0.004	20.738	-0.646	-0.646	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.809	0.908	22.234	-13.915	-13.915	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.086	-0.051	24.510	-0.772	-0.772	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.002	0.025	26.408	-0.490	-0.490	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.025	-0.001	28.229	-0.194	-0.194	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.024	-0.029	30.691	0.119	0.119	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.914	0.962	32.308	-8.444	-8.444	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.719	-0.842	28.341	10.627	10.627	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.844	0.913	26.649	-11.004	-11.004	0.000	0.000	0.000	0.000
26	A	27	ASN	0	0.011	0.000	28.528	0.413	0.413	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.773	0.900	30.524	-10.410	-10.410	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.046	0.026	25.600	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.009	-0.003	26.400	0.119	0.119	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.827	0.911	28.202	-9.184	-9.184	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.859	0.915	28.654	-10.173	-10.173	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.007	0.003	23.759	0.158	0.158	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.021	-0.014	27.179	0.007	0.007	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.877	-0.935	30.421	9.469	9.469	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.833	0.901	26.717	-11.003	-11.003	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.057	-0.034	25.604	0.174	0.174	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.854	-0.913	28.771	9.017	9.017	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.861	-0.926	30.351	10.258	10.258	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.748	0.836	26.171	-11.698	-11.698	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.755	0.852	28.511	-9.036	-9.036	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.851	0.924	30.474	-9.262	-9.262	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.811	-0.899	25.898	11.068	11.068	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.001	-0.002	24.885	0.432	0.432	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.034	-0.013	26.532	0.173	0.173	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.786	-0.847	27.214	10.785	10.785	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.016	-0.012	22.771	0.181	0.181	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.015	-0.032	24.270	-0.173	-0.173	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.786	0.855	26.088	-10.602	-10.602	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.027	-0.006	23.236	-0.046	-0.046	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.756	-0.836	21.590	14.995	14.995	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.026	-0.021	24.359	-0.100	-0.100	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.830	-0.924	28.015	9.877	9.877	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.989	1.006	21.091	-14.238	-14.238	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.047	-0.014	26.261	0.173	0.173	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.810	0.871	27.391	-9.888	-9.888	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.935	-0.966	27.125	11.200	11.200	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.744	0.844	23.184	-13.354	-13.354	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.004	0.012	28.708	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.046	-0.016	26.973	-0.163	-0.163	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.973	0.978	30.390	-9.613	-9.613	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.687	-0.841	32.345	9.775	9.775	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.003	0.009	33.257	0.076	0.076	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.106	-0.054	28.625	0.107	0.107	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.054	0.037	28.661	0.417	0.417	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.810	-0.890	29.571	9.848	9.848	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.842	0.927	27.710	-10.787	-10.787	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.018	0.024	23.705	0.289	0.289	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.008	0.006	26.690	0.168	0.168	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.005	0.006	25.852	-0.131	-0.131	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.033	-0.006	30.160	-0.338	-0.338	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.727	-0.884	32.773	9.406	9.406	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.872	0.942	34.689	-8.205	-8.205	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.809	0.872	30.741	-9.935	-9.935	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.010	0.017	29.371	0.314	0.314	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.783	-0.882	31.411	8.817	8.817	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.958	-0.975	32.367	9.514	9.514	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.018	-0.001	26.708	0.189	0.189	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.054	0.041	29.885	0.159	0.159	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.960	0.976	32.073	-8.866	-8.866	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.013	0.014	29.583	-0.125	-0.125	0.000	0.000	0.000	0.000
81	A	82	CYS	0	-0.022	-0.018	28.589	0.162	0.162	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.866	-0.935	30.403	8.825	8.825	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.075	-0.053	33.395	-0.340	-0.340	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.023	0.005	28.308	-0.156	-0.156	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.036	-0.001	31.482	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.003	-0.001	33.188	-0.134	-0.134	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.020	0.008	32.022	-0.209	-0.209	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.832	0.896	34.595	-8.824	-8.824	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.723	-0.836	30.911	10.727	10.727	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.020	0.012	29.639	-0.348	-0.348	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.025	0.004	28.106	-0.089	-0.089	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.013	-0.003	31.142	-0.272	-0.272	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.812	-0.859	34.001	8.742	8.742	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.000	0.003	35.597	0.189	0.189	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.061	-0.019	33.875	-0.044	-0.044	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.758	-0.857	38.380	7.992	7.992	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.044	-0.050	40.568	0.136	0.136	0.000	0.000	0.000	0.000
98	A	99	TRP	0	-0.028	-0.003	41.146	-0.112	-0.112	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.030	-0.022	45.844	0.123	0.123	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.803	0.898	46.050	-6.806	-6.806	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.815	-0.915	49.329	6.430	6.430	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.795	-0.885	49.136	6.634	6.634	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.015	0.014	51.014	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.038	-0.004	43.742	0.112	0.112	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.943	0.963	43.567	-7.097	-7.097	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.012	0.002	40.428	0.215	0.215	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.019	0.020	39.199	-0.166	-0.166	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.814	0.893	35.972	-8.355	-8.355	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.010	-0.012	34.063	-0.158	-0.158	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.906	0.939	31.056	-9.218	-9.218	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.045	-0.025	27.135	-0.182	-0.182	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.039	0.026	23.534	-0.048	-0.048	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.019	0.000	21.104	0.010	0.010	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.016	0.000	19.411	0.235	0.235	0.000	0.000	0.000	0.000
115	A	116	PRO	0	-0.033	-0.010	14.674	-0.286	-0.286	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.008	0.000	16.275	0.216	0.216	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.029	0.005	13.425	0.848	0.848	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.040	-0.015	14.049	-1.171	-1.171	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.018	0.006	13.014	1.040	1.040	0.000	0.000	0.000	0.000
120	A	121	TYR	0	0.012	-0.004	15.674	-1.015	-1.015	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.819	-0.926	17.179	18.162	18.162	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.046	-0.023	19.771	0.300	0.300	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.971	0.985	21.985	-12.106	-12.106	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.030	0.018	22.011	0.388	0.388	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.033	-0.028	23.094	0.264	0.264	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.051	0.025	20.823	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	128	THR	0	-0.022	0.003	18.445	0.081	0.081	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.033	0.030	20.707	0.326	0.326	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.845	-0.908	23.653	12.025	12.025	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.012	-0.035	20.394	0.119	0.119	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.017	0.001	19.835	0.418	0.418	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.006	-0.006	21.344	-0.115	-0.115	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.007	0.007	24.624	-0.348	-0.348	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.011	0.029	20.388	-0.291	-0.291	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.034	0.016	20.577	-0.272	-0.272	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.804	0.896	23.511	-10.369	-10.369	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.047	-0.040	24.871	-0.219	-0.219	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.015	0.005	24.703	-0.166	-0.166	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.054	-0.047	20.195	0.469	0.469	0.000	0.000	0.000	0.000
140	A	141	THR	0	0.017	-0.003	16.195	-0.346	-0.346	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.028	-0.011	15.967	0.089	0.089	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.013	0.012	8.103	0.688	0.688	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.001	-0.003	12.548	-0.314	-0.314	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.862	0.922	11.002	-20.044	-20.044	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.020	0.022	12.885	-1.316	-1.316	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.005	-0.009	15.055	1.030	1.030	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.001	-0.023	16.843	0.124	0.124	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.875	-0.915	17.658	14.217	14.217	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.022	0.017	19.685	-0.751	-0.751	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.006	0.014	14.037	0.198	0.198	0.000	0.000	0.000	0.000
151	A	152	ASN	0	-0.071	-0.051	17.881	0.792	0.792	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.010	-0.026	20.046	-0.390	-0.390	0.000	0.000	0.000	0.000
153	A	154	ASN	0	0.014	0.018	17.218	-0.779	-0.779	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.890	0.934	13.272	-21.481	-21.481	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.012	0.016	17.935	-0.110	-0.110	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.010	-0.001	21.368	-0.352	-0.352	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.012	-0.004	15.550	-0.219	-0.219	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.002	0.002	18.999	0.140	0.140	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.009	0.012	20.399	-0.299	-0.299	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.004	-0.013	20.412	-0.367	-0.367	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.772	0.855	13.990	-20.351	-20.351	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.827	-0.890	20.626	12.126	12.126	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.002	0.010	23.817	-0.384	-0.384	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.038	-0.017	19.916	-0.324	-0.324	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.880	0.944	20.496	-14.705	-14.705	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.843	-0.896	24.118	10.223	10.223	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.114	-0.074	25.581	-0.456	-0.456	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.912	-0.969	26.160	10.628	10.628	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.055	-0.023	21.994	0.300	0.300	0.000	0.000	0.000	0.000
170	A	171	PRO	0	0.037	0.018	19.155	0.176	0.176	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.760	-0.860	17.567	17.138	17.138	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.021	0.007	14.328	-0.164	-0.164	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.049	-0.051	14.956	0.923	0.923	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.003	-0.005	16.173	-0.099	-0.099	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.829	-0.892	10.711	25.412	25.412	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.015	-0.014	11.739	-0.700	-0.700	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.028	-0.007	6.183	1.677	1.677	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.855	-0.920	9.403	22.201	22.201	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.029	-0.018	6.412	-6.576	-6.576	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.004	-0.012	9.435	0.399	0.399	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.792	-0.865	10.035	26.434	26.434	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.855	0.922	10.637	-16.734	-16.734	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.031	-0.038	9.407	0.969	0.969	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.038	0.011	5.143	1.957	2.056	-0.001	0.000	-0.098	0.000
185	A	186	VAL	0	-0.025	-0.014	7.734	0.316	0.316	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.037	-0.011	10.952	-1.063	-1.063	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.809	-0.905	6.816	32.464	32.464	0.000	0.000	0.000	0.000
188	A	189	MET	0	-0.015	0.005	8.172	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.038	-0.012	8.902	-1.842	-1.842	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.868	0.930	10.139	-27.803	-27.803	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.005	0.018	6.314	-0.435	-0.435	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.926	0.956	10.513	-20.203	-20.203	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.926	-0.959	11.564	23.027	23.027	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.077	-0.048	7.582	0.908	0.908	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.008	-0.004	10.637	-0.847	-0.847	0.000	0.000	0.000	0.000
196	A	197	SER	0	0.006	0.000	14.135	-0.059	-0.059	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.043	-0.024	16.868	-1.002	-1.002	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.000	0.009	13.891	1.336	1.336	0.000	0.000	0.000	0.000
199	A	200	ILE	0	0.007	-0.011	16.959	-1.201	-1.201	0.000	0.000	0.000	0.000
200	A	201	PRO	0	-0.008	0.022	18.430	0.543	0.543	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.839	0.901	19.318	-13.887	-13.887	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.044	0.004	21.311	0.373	0.373	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.018	0.022	22.686	-0.577	-0.577	0.000	0.000	0.000	0.000
204	A	205	TYR	0	0.020	-0.039	23.306	0.889	0.889	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.027	0.040	23.424	0.184	0.184	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.069	-0.019	16.450	0.674	0.674	0.000	0.000	0.000	0.000
207	A	208	ILE	0	0.003	-0.001	19.477	0.728	0.728	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.024	0.003	21.349	0.444	0.444	0.000	0.000	0.000	0.000
209	A	210	PHE	0	0.035	0.014	14.530	0.278	0.278	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.035	0.008	15.562	0.795	0.795	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.848	0.910	17.785	-13.040	-13.040	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.909	-0.951	20.934	13.657	13.657	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.087	-0.053	15.758	0.430	0.430	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.020	0.000	15.541	1.180	1.180	0.000	0.000	0.000	0.000
215	A	216	THR	0	-0.040	-0.023	14.647	-0.585	-0.585	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.035	0.000	13.308	-0.758	-0.758	0.000	0.000	0.000	0.000
217	A	218	PRO	0	-0.015	-0.006	16.505	-0.557	-0.557	0.000	0.000	0.000	0.000
218	A	219	VAL	0	0.041	0.016	18.792	0.714	0.714	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.011	0.002	20.874	-0.771	-0.771	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.848	-0.934	23.335	12.641	12.641	0.000	0.000	0.000	0.000
221	A	222	THR	0	-0.045	-0.014	24.535	-0.442	-0.442	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.021	0.019	26.529	0.261	0.261	0.000	0.000	0.000	0.000
223	A	224	VAL	0	0.013	0.003	28.438	-0.132	-0.132	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.002	0.004	31.207	-0.071	-0.071	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.006	0.014	34.644	-0.260	-0.260	0.000	0.000	0.000	0.000
226	A	227	CYS	0	-0.062	-0.007	37.300	-0.113	-0.113	0.000	0.000	0.000	0.000
227	A	228	HIS	0	0.013	-0.014	39.847	-0.273	-0.273	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.030	-0.018	43.588	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.003	-0.003	46.799	-0.080	-0.080	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.005	-0.002	50.030	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	232	ASP	-1	-0.731	-0.856	53.506	5.673	5.673	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.805	-0.898	55.944	5.199	5.199	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.048	-0.033	58.541	-0.061	-0.061	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.001	0.009	56.150	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.749	-0.843	57.910	5.330	5.330	0.000	0.000	0.000	0.000
236	A	237	LEU	0	0.033	0.010	57.592	0.125	0.125	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.861	0.905	57.518	-5.215	-5.215	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.793	0.878	55.248	-5.532	-5.532	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.009	0.001	53.302	0.122	0.122	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.052	0.034	52.274	0.144	0.144	0.000	0.000	0.000	0.000
241	A	242	PRO	0	0.023	0.005	51.804	0.137	0.137	0.000	0.000	0.000	0.000
242	A	243	VAL	0	-0.031	0.003	48.058	0.159	0.159	0.000	0.000	0.000	0.000
243	A	244	ILE	0	0.030	0.011	47.594	0.182	0.182	0.000	0.000	0.000	0.000
244	A	245	ILE	0	0.034	0.031	47.100	0.175	0.175	0.000	0.000	0.000	0.000
245	A	246	ASN	0	-0.030	0.010	44.972	0.271	0.271	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.017	0.002	43.379	0.184	0.184	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.797	0.916	40.808	-7.690	-7.690	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.012	-0.040	42.751	0.117	0.117	0.000	0.000	0.000	0.000
249	A	250	GLN	0	0.008	0.031	41.712	0.223	0.223	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.874	0.903	37.613	-8.055	-8.055	0.000	0.000	0.000	0.000
251	A	252	PRO	0	0.085	0.059	38.483	0.165	0.165	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.005	0.017	35.512	0.106	0.106	0.000	0.000	0.000	0.000
253	A	254	THR	0	-0.072	-0.056	33.218	0.469	0.469	0.000	0.000	0.000	0.000
254	A	255	CYS	0	0.045	0.044	30.775	-0.262	-0.262	0.000	0.000	0.000	0.000
255	A	256	ASN	0	0.035	0.014	34.056	-0.074	-0.074	0.000	0.000	0.000	0.000
256	A	257	ALA	0	0.010	0.016	36.823	-0.284	-0.284	0.000	0.000	0.000	0.000
257	A	258	ALA	0	-0.033	-0.019	39.398	0.071	0.071	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.755	-0.876	37.934	8.430	8.430	0.000	0.000	0.000	0.000
259	A	260	LYS	1	0.752	0.864	40.506	-8.149	-8.149	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.016	-0.006	44.589	-0.022	-0.022	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.005	0.009	47.045	-0.072	-0.072	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.013	-0.005	50.505	-0.035	-0.035	0.000	0.000	0.000	0.000
263	A	264	HIS	0	0.049	0.024	54.257	-0.032	-0.032	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.852	-0.939	57.014	5.400	5.400	0.000	0.000	0.000	0.000
265	A	266	LYS	1	0.738	0.858	59.624	-5.252	-5.252	0.000	0.000	0.000	0.000
266	A	267	ILE	0	0.022	0.021	57.420	-0.085	-0.085	0.000	0.000	0.000	0.000
267	A	268	ALA	0	-0.020	0.007	58.234	0.002	0.002	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.908	0.952	59.419	-5.118	-5.118	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.931	-0.959	62.445	5.097	5.097	0.000	0.000	0.000	0.000
270	A	271	PHE	0	0.001	-0.020	53.822	0.043	0.043	0.000	0.000	0.000	0.000
271	A	272	LEU	0	0.006	0.010	54.697	0.071	0.071	0.000	0.000	0.000	0.000
272	A	273	PRO	0	0.021	-0.001	57.019	0.080	0.080	0.000	0.000	0.000	0.000
273	A	274	VAL	0	0.017	0.025	58.097	0.037	0.037	0.000	0.000	0.000	0.000
274	A	275	ILE	0	0.002	-0.003	51.467	0.068	0.068	0.000	0.000	0.000	0.000
275	A	276	VAL	0	0.008	0.001	53.531	0.132	0.132	0.000	0.000	0.000	0.000
276	A	277	GLU	-1	-0.891	-0.934	54.349	5.558	5.558	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.818	-0.911	53.317	5.950	5.950	0.000	0.000	0.000	0.000
278	A	279	LEU	0	0.005	-0.004	48.279	0.122	0.122	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.825	0.889	50.280	-5.847	-5.847	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.748	0.866	52.334	-5.671	-5.671	0.000	0.000	0.000	0.000
281	A	282	HIS	0	-0.098	-0.048	48.448	0.057	0.057	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.015	-0.012	47.790	0.173	0.173	0.000	0.000	0.000	0.000
283	A	284	VAL	0	-0.063	-0.027	45.714	0.130	0.130	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.822	-0.897	45.451	7.061	7.061	0.000	0.000	0.000	0.000
285	A	286	VAL	0	-0.030	-0.026	46.978	0.105	0.105	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.808	0.876	43.126	-7.562	-7.562	0.000	0.000	0.000	0.000
287	A	288	GLY	0	0.002	-0.016	49.118	0.002	0.002	0.000	0.000	0.000	0.000
288	A	289	CYM	-1	-0.877	-0.757	51.050	6.109	6.109	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.763	-0.862	52.615	5.725	5.725	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.936	0.955	55.972	-5.744	-5.744	0.000	0.000	0.000	0.000
291	A	292	THR	0	-0.002	-0.120	53.419	-0.086	-0.086	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.798	0.885	54.522	-5.866	-5.866	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.944	-0.974	57.751	5.271	5.271	0.000	0.000	0.000	0.000
294	A	295	ILE	0	-0.131	-0.061	59.069	-0.139	-0.139	0.000	0.000	0.000	0.000
295	A	296	VAL	0	0.004	-0.017	57.336	-0.096	-0.096	0.000	0.000	0.000	0.000
296	A	297	PRO	0	0.019	0.009	57.664	0.102	0.102	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.855	-0.890	57.309	5.752	5.752	0.000	0.000	0.000	0.000
298	A	299	VAL	0	-0.040	-0.007	52.593	0.098	0.098	0.000	0.000	0.000	0.000
299	A	300	VAL	0	0.008	0.004	48.484	-0.069	-0.069	0.000	0.000	0.000	0.000
300	A	301	PRO	0	-0.016	-0.024	50.788	0.051	0.051	0.000	0.000	0.000	0.000
301	A	302	ALA	0	-0.020	0.012	47.556	0.120	0.120	0.000	0.000	0.000	0.000
302	A	303	THR	0	-0.031	-0.034	44.715	-0.053	-0.053	0.000	0.000	0.000	0.000
303	A	304	GLU	-1	-0.794	-0.888	44.237	7.295	7.295	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.889	-0.945	40.495	8.022	8.022	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.745	-0.808	40.544	7.655	7.655	0.000	0.000	0.000	0.000
306	A	307	TRP	0	-0.020	-0.001	41.779	0.108	0.108	0.000	0.000	0.000	0.000
307	A	308	PRO	0	-0.010	-0.010	37.617	0.048	0.048	0.000	0.000	0.000	0.000
308	A	309	THR	0	-0.047	-0.027	36.906	0.348	0.348	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.775	-0.853	32.924	9.798	9.798	0.000	0.000	0.000	0.000
310	A	311	TYR	0	-0.051	-0.063	36.043	0.095	0.095	0.000	0.000	0.000	0.000
311	A	312	LEU	0	-0.109	-0.036	31.649	0.166	0.166	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.838	-0.916	36.103	8.252	8.252	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.069	-0.042	39.106	-0.089	-0.089	0.000	0.000	0.000	0.000
314	A	315	ILE	0	-0.004	0.014	40.765	-0.183	-0.183	0.000	0.000	0.000	0.000
315	A	316	ILE	0	-0.003	0.000	43.036	0.111	0.111	0.000	0.000	0.000	0.000
316	A	317	ALA	0	0.012	0.025	45.099	-0.107	-0.107	0.000	0.000	0.000	0.000
317	A	318	ILE	0	-0.016	-0.020	46.719	0.043	0.043	0.000	0.000	0.000	0.000
318	A	319	LYS	1	0.921	0.931	49.828	-6.542	-6.542	0.000	0.000	0.000	0.000
319	A	320	VAL	0	-0.026	-0.026	51.515	-0.023	-0.023	0.000	0.000	0.000	0.000
320	A	321	VAL	0	-0.036	-0.018	51.305	0.038	0.038	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.969	0.975	54.683	-5.473	-5.473	0.000	0.000	0.000	0.000
322	A	323	ASN	0	-0.079	-0.073	55.872	-0.051	-0.051	0.000	0.000	0.000	0.000
323	A	324	VAL	0	0.050	0.022	52.512	0.099	0.099	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.813	-0.887	52.041	6.098	6.098	0.000	0.000	0.000	0.000
325	A	326	GLU	-1	-0.808	-0.896	51.427	6.266	6.266	0.000	0.000	0.000	0.000
326	A	327	ALA	0	0.005	0.005	50.125	0.132	0.132	0.000	0.000	0.000	0.000
327	A	328	ILE	0	-0.002	0.000	47.407	0.177	0.177	0.000	0.000	0.000	0.000
328	A	329	GLU	-1	-0.836	-0.914	46.626	6.964	6.964	0.000	0.000	0.000	0.000
329	A	330	HIS	0	-0.011	0.002	45.441	0.021	0.021	0.000	0.000	0.000	0.000
330	A	331	ILE	0	0.008	0.000	42.645	0.171	0.171	0.000	0.000	0.000	0.000
331	A	332	LYS	1	0.787	0.872	42.168	-6.742	-6.742	0.000	0.000	0.000	0.000
332	A	333	LYS	1	0.781	0.908	41.712	-7.166	-7.166	0.000	0.000	0.000	0.000
333	A	334	TYR	0	-0.031	-0.053	40.106	0.105	0.105	0.000	0.000	0.000	0.000
334	A	335	SER	0	-0.036	-0.027	38.795	0.249	0.249	0.000	0.000	0.000	0.000
335	A	336	THR	0	-0.041	-0.046	33.360	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	337	GLY	0	0.023	0.018	33.710	0.306	0.306	0.000	0.000	0.000	0.000
337	A	338	HIS	0	-0.005	0.013	32.383	-0.129	-0.129	0.000	0.000	0.000	0.000
338	A	339	SER	0	0.016	-0.006	35.521	-0.090	-0.090	0.000	0.000	0.000	0.000
339	A	340	GLU	-1	-0.741	-0.826	38.909	8.092	8.092	0.000	0.000	0.000	0.000
340	A	341	SER	0	-0.068	-0.045	42.432	-0.084	-0.084	0.000	0.000	0.000	0.000
341	A	342	ILE	0	-0.012	0.016	45.945	-0.075	-0.075	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.002	0.007	49.494	-0.030	-0.030	0.000	0.000	0.000	0.000
343	A	344	THR	0	-0.033	-0.053	52.474	-0.091	-0.091	0.000	0.000	0.000	0.000
344	A	345	GLU	-1	-0.824	-0.898	55.634	5.689	5.689	0.000	0.000	0.000	0.000
345	A	346	ASN	0	-0.028	-0.005	57.654	-0.096	-0.096	0.000	0.000	0.000	0.000
346	A	347	TYR	0	0.041	0.008	56.542	0.121	0.121	0.000	0.000	0.000	0.000
347	A	348	SER	0	0.012	-0.002	55.767	0.114	0.114	0.000	0.000	0.000	0.000
348	A	349	ASN	0	-0.011	-0.017	55.110	0.074	0.074	0.000	0.000	0.000	0.000
349	A	350	ALA	0	0.034	0.020	52.184	0.132	0.132	0.000	0.000	0.000	0.000
350	A	351	LYS	1	0.940	0.970	50.986	-5.949	-5.949	0.000	0.000	0.000	0.000
351	A	352	LYS	1	0.781	0.886	50.914	-6.130	-6.130	0.000	0.000	0.000	0.000
352	A	353	PHE	0	0.047	0.013	45.792	0.103	0.103	0.000	0.000	0.000	0.000
353	A	354	VAL	0	-0.008	-0.020	46.112	0.153	0.153	0.000	0.000	0.000	0.000
354	A	355	SER	0	-0.076	-0.025	46.062	0.090	0.090	0.000	0.000	0.000	0.000
355	A	356	GLU	-1	-0.853	-0.913	46.643	6.487	6.487	0.000	0.000	0.000	0.000
356	A	357	ILE	0	-0.030	0.003	42.384	0.115	0.115	0.000	0.000	0.000	0.000
357	A	358	ASP	-1	-0.790	-0.857	37.825	8.767	8.767	0.000	0.000	0.000	0.000
358	A	359	ALA	0	-0.011	-0.007	37.123	0.148	0.148	0.000	0.000	0.000	0.000
359	A	360	ALA	0	-0.035	-0.028	33.857	-0.058	-0.058	0.000	0.000	0.000	0.000
360	A	361	ALA	0	-0.046	-0.008	35.834	-0.060	-0.060	0.000	0.000	0.000	0.000
361	A	362	VAL	0	-0.006	-0.003	39.154	-0.015	-0.015	0.000	0.000	0.000	0.000
362	A	363	TYR	0	-0.028	-0.037	39.652	-0.130	-0.130	0.000	0.000	0.000	0.000
363	A	364	VAL	0	0.030	-0.005	45.592	-0.093	-0.093	0.000	0.000	0.000	0.000
364	A	365	ASN	0	-0.054	-0.032	49.404	0.062	0.062	0.000	0.000	0.000	0.000
365	A	366	ALA	0	0.021	0.020	46.466	-0.032	-0.032	0.000	0.000	0.000	0.000
366	A	367	SER	0	0.011	-0.004	44.311	0.062	0.062	0.000	0.000	0.000	0.000
367	A	368	THR	0	0.039	-0.005	40.334	-0.019	-0.019	0.000	0.000	0.000	0.000
368	A	369	ARG	1	0.817	0.903	37.081	-8.171	-8.171	0.000	0.000	0.000	0.000
369	A	370	PHE	0	-0.048	-0.024	39.326	0.100	0.100	0.000	0.000	0.000	0.000
370	A	371	THR	0	-0.005	0.003	35.185	-0.017	-0.017	0.000	0.000	0.000	0.000
371	A	372	ASP	-1	-0.828	-0.908	34.583	9.365	9.365	0.000	0.000	0.000	0.000
372	A	373	GLY	0	0.055	0.016	33.384	-0.227	-0.227	0.000	0.000	0.000	0.000
373	A	374	GLY	0	-0.050	-0.019	34.401	-0.112	-0.112	0.000	0.000	0.000	0.000
374	A	375	GLN	0	-0.078	-0.045	36.756	-0.429	-0.429	0.000	0.000	0.000	0.000
375	A	376	PHE	0	-0.023	-0.018	36.840	-0.164	-0.164	0.000	0.000	0.000	0.000
376	A	377	GLY	0	-0.017	0.005	38.801	-0.064	-0.064	0.000	0.000	0.000	0.000
377	A	378	PHE	0	-0.031	-0.018	32.609	-0.009	-0.009	0.000	0.000	0.000	0.000
378	A	379	GLY	0	-0.041	-0.008	34.044	0.194	0.194	0.000	0.000	0.000	0.000
379	A	380	ALA	0	-0.037	-0.035	30.010	0.012	0.012	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.825	-0.922	29.053	10.394	10.394	0.000	0.000	0.000	0.000
381	A	382	ILE	0	-0.003	0.002	21.918	0.200	0.200	0.000	0.000	0.000	0.000
382	A	383	GLY	0	-0.018	-0.028	25.643	0.272	0.272	0.000	0.000	0.000	0.000
383	A	384	ILE	0	0.010	0.030	27.508	0.012	0.012	0.000	0.000	0.000	0.000
384	A	385	SER	0	-0.048	-0.025	27.459	0.357	0.357	0.000	0.000	0.000	0.000
385	A	386	THR	0	0.066	0.012	28.761	-0.323	-0.323	0.000	0.000	0.000	0.000
386	A	387	GLN	0	-0.019	0.004	25.051	-0.043	-0.043	0.000	0.000	0.000	0.000
387	A	388	ARG	1	0.848	0.893	29.682	-9.220	-9.220	0.000	0.000	0.000	0.000
388	A	389	PHE	0	-0.006	-0.015	25.558	-0.136	-0.136	0.000	0.000	0.000	0.000
389	A	390	HIS	0	-0.043	-0.003	26.591	0.242	0.242	0.000	0.000	0.000	0.000
390	A	391	ALA	0	0.010	0.004	28.316	-0.342	-0.342	0.000	0.000	0.000	0.000
391	A	392	ARG	1	0.831	0.914	29.261	-8.872	-8.872	0.000	0.000	0.000	0.000
392	A	393	GLY	0	0.067	0.040	31.801	-0.313	-0.313	0.000	0.000	0.000	0.000
393	A	394	PRO	0	-0.019	-0.008	30.877	0.428	0.428	0.000	0.000	0.000	0.000
394	A	395	VAL	0	0.001	0.010	24.980	-0.039	-0.039	0.000	0.000	0.000	0.000
395	A	396	GLY	0	0.061	0.035	27.790	0.238	0.238	0.000	0.000	0.000	0.000
396	A	397	LEU	0	-0.013	-0.015	27.703	0.318	0.318	0.000	0.000	0.000	0.000
397	A	398	ARG	1	0.867	0.903	28.203	-8.925	-8.925	0.000	0.000	0.000	0.000
398	A	399	GLU	-1	-0.834	-0.902	28.539	10.396	10.396	0.000	0.000	0.000	0.000
399	A	400	LEU	0	0.001	0.022	22.782	0.473	0.473	0.000	0.000	0.000	0.000
400	A	401	THR	0	-0.106	-0.065	24.753	0.241	0.241	0.000	0.000	0.000	0.000
401	A	402	THR	0	0.058	0.021	25.549	-0.227	-0.227	0.000	0.000	0.000	0.000
402	A	403	TYR	0	-0.029	-0.022	28.043	-0.421	-0.421	0.000	0.000	0.000	0.000
403	A	404	LYS	1	0.969	1.005	29.944	-10.086	-10.086	0.000	0.000	0.000	0.000
404	A	405	PHE	0	0.048	0.006	31.806	-0.269	-0.269	0.000	0.000	0.000	0.000
405	A	406	VAL	0	-0.058	-0.030	34.516	0.244	0.244	0.000	0.000	0.000	0.000
406	A	407	VAL	0	0.008	-0.003	37.045	-0.173	-0.173	0.000	0.000	0.000	0.000
407	A	408	LEU	0	-0.038	-0.018	40.224	0.100	0.100	0.000	0.000	0.000	0.000
408	A	409	GLY	0	0.041	0.012	42.965	-0.125	-0.125	0.000	0.000	0.000	0.000
409	A	410	GLU	-1	-0.976	-0.986	45.706	6.501	6.501	0.000	0.000	0.000	0.000
410	A	411	TYR	0	-0.034	-0.024	45.290	-0.130	-0.130	0.000	0.000	0.000	0.000
411	A	412	HIS	0	0.022	0.022	46.092	0.064	0.064	0.000	0.000	0.000	0.000
412	A	413	VAL	0	-0.004	-0.003	45.613	0.179	0.179	0.000	0.000	0.000	0.000
413	A	414	ARG	1	0.911	0.957	42.412	-7.436	-7.436	0.000	0.000	0.000	0.000
414	A	415	GLU	-1	-0.941	-0.963	46.296	6.286	6.286	0.000	0.000	0.000	0.000

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