FMO DATABASE

FMODB ID: J2M89

Calculation Name: 2I00-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I00

Chain ID: A

ChEMBL ID:

UniProt ID: Q831Y9

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	397
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7420570.961351
FMO2-HF: Nuclear repulsion	7257492.442898
FMO2-HF: Total energy	-163078.518453
FMO2-MP2: Total energy	-163559.507703

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:10:LEU)

Summations of interaction energy for fragment #1(A:10:LEU)

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.
-9.31	-0.987	8.648	-5.083	-11.886	-0.032

Interaction energy analysis for fragmet #1(A:10:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : 0.000

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	12	LEU	0	0.003	0.006	3.876	-1.559	1.292	-0.016	-1.610	-1.224	0.004
4	A	13	LYS	1	0.790	0.895	6.206	1.305	1.305	0.000	0.000	0.000	0.000
5	A	14	PRO	0	0.051	0.011	9.422	0.078	0.078	0.000	0.000	0.000	0.000
6	A	15	VAL	0	-0.048	-0.011	11.044	-0.079	-0.079	0.000	0.000	0.000	0.000
7	A	16	GLU	-1	-0.855	-0.929	13.284	-0.445	-0.445	0.000	0.000	0.000	0.000
8	A	17	GLU	-1	-0.934	-0.974	16.409	-0.137	-0.137	0.000	0.000	0.000	0.000
9	A	18	GLU	-1	-0.927	-0.962	14.598	-0.304	-0.304	0.000	0.000	0.000	0.000
10	A	19	HIS	0	-0.052	-0.045	12.407	0.006	0.006	0.000	0.000	0.000	0.000
11	A	20	ILE	0	0.040	0.034	14.588	0.034	0.034	0.000	0.000	0.000	0.000
12	A	21	ASP	-1	-0.754	-0.865	17.232	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	22	GLN	0	-0.042	-0.017	10.540	0.085	0.085	0.000	0.000	0.000	0.000
14	A	23	PHE	0	0.037	0.025	13.584	0.043	0.043	0.000	0.000	0.000	0.000
15	A	24	ASN	0	-0.023	-0.029	14.516	0.022	0.022	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.802	-0.874	14.325	0.191	0.191	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.013	0.026	9.925	0.027	0.027	0.000	0.000	0.000	0.000
18	A	27	LEU	0	0.045	0.006	13.920	0.016	0.016	0.000	0.000	0.000	0.000
19	A	28	SER	0	-0.093	-0.048	17.007	0.012	0.012	0.000	0.000	0.000	0.000
20	A	29	TYR	0	-0.043	-0.029	15.626	0.003	0.003	0.000	0.000	0.000	0.000
21	A	30	VAL	0	-0.034	-0.004	14.177	0.014	0.014	0.000	0.000	0.000	0.000
22	A	31	PHE	0	0.007	-0.007	17.515	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	32	GLN	0	-0.036	-0.017	20.824	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	33	VAL	0	-0.010	0.007	23.254	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	34	THR	0	-0.046	-0.038	26.265	0.011	0.011	0.000	0.000	0.000	0.000
26	A	35	GLU	-1	-0.913	-0.977	28.585	0.064	0.064	0.000	0.000	0.000	0.000
27	A	36	ALA	0	-0.008	0.001	31.320	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	37	ASP	-1	-0.785	-0.881	30.300	0.027	0.027	0.000	0.000	0.000	0.000
29	A	38	ILE	0	-0.076	-0.035	27.347	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	39	GLU	-1	-0.957	-0.958	31.334	0.029	0.029	0.000	0.000	0.000	0.000
31	A	40	GLU	-1	-0.799	-0.895	34.958	0.006	0.006	0.000	0.000	0.000	0.000
32	A	41	SER	0	-0.070	-0.035	32.024	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	42	GLY	0	0.029	0.020	34.237	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	43	PHE	0	-0.087	-0.055	30.095	0.000	0.000	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.889	-0.933	31.229	0.047	0.047	0.000	0.000	0.000	0.000
36	A	45	ASN	0	0.005	-0.008	26.786	0.007	0.007	0.000	0.000	0.000	0.000
37	A	46	LYS	1	0.960	0.957	21.778	-0.091	-0.091	0.000	0.000	0.000	0.000
38	A	47	ARG	1	0.805	0.885	18.510	-0.114	-0.114	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.008	-0.001	24.050	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	49	PHE	0	0.067	0.045	25.503	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	50	ILE	0	-0.028	-0.004	19.949	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	51	LYS	1	0.806	0.899	21.929	0.012	0.012	0.000	0.000	0.000	0.000
43	A	52	SER	0	-0.045	-0.032	24.675	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	53	LYS	1	0.833	0.915	23.807	0.021	0.021	0.000	0.000	0.000	0.000
45	A	54	GLN	0	0.014	0.015	21.912	0.000	0.000	0.000	0.000	0.000	0.000
46	A	55	PRO	0	0.049	0.006	23.603	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	56	ILE	0	-0.017	0.008	23.620	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	57	LEU	0	-0.053	-0.012	18.116	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	58	GLU	-1	-0.913	-0.952	20.998	-0.133	-0.133	0.000	0.000	0.000	0.000
50	A	59	LEU	0	-0.004	0.007	23.098	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	60	SER	0	-0.102	-0.064	20.245	0.002	0.002	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.752	0.871	18.371	0.232	0.232	0.000	0.000	0.000	0.000
53	A	62	VAL	0	0.014	-0.004	14.441	0.024	0.024	0.000	0.000	0.000	0.000
54	A	63	PHE	0	0.005	0.000	11.236	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	64	GLY	0	0.066	0.003	8.853	0.151	0.151	0.000	0.000	0.000	0.000
56	A	65	TRP	0	-0.053	-0.017	2.342	-1.709	-0.288	1.251	-0.665	-2.007	-0.004
57	A	66	PHE	0	0.016	-0.006	3.814	0.149	0.580	0.001	-0.095	-0.337	0.000
58	A	67	HIS	0	0.010	0.002	2.258	-4.470	-0.707	5.044	-3.957	-4.849	-0.029
59	A	68	GLU	-1	-0.818	-0.900	3.076	-0.560	-1.998	0.169	1.769	-0.500	-0.001
60	A	69	ASN	0	-0.039	-0.021	5.171	0.110	0.132	-0.001	-0.001	-0.020	0.000
61	A	70	GLN	0	-0.001	0.008	6.422	0.108	0.108	0.000	0.000	0.000	0.000
62	A	71	LEU	0	0.018	0.010	5.758	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	72	ILE	0	-0.047	-0.031	2.394	-0.239	-0.107	1.688	-0.286	-1.534	-0.001
64	A	73	SER	0	-0.046	-0.051	6.225	0.087	0.087	0.000	0.000	0.000	0.000
65	A	74	GLN	0	0.031	0.009	7.771	-0.189	-0.189	0.000	0.000	0.000	0.000
66	A	75	ILE	0	-0.014	-0.022	10.844	0.069	0.069	0.000	0.000	0.000	0.000
67	A	76	ALA	0	0.042	0.039	14.026	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	77	ILE	0	-0.039	-0.025	17.399	0.024	0.024	0.000	0.000	0.000	0.000
69	A	78	TYR	0	0.108	0.058	20.323	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	79	PRO	0	-0.033	0.001	23.637	0.008	0.008	0.000	0.000	0.000	0.000
71	A	80	CYS	0	-0.024	-0.009	26.283	0.012	0.012	0.000	0.000	0.000	0.000
72	A	81	GLU	-1	-0.774	-0.894	29.562	-0.074	-0.074	0.000	0.000	0.000	0.000
73	A	82	VAL	0	-0.018	-0.009	31.149	0.005	0.005	0.000	0.000	0.000	0.000
74	A	83	ASN	0	-0.024	-0.010	34.102	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	84	ILE	0	-0.018	-0.013	33.057	0.001	0.001	0.000	0.000	0.000	0.000
76	A	85	HIS	0	-0.006	-0.023	37.199	0.000	0.000	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.018	0.019	40.621	0.001	0.001	0.000	0.000	0.000	0.000
78	A	87	ALA	0	-0.037	-0.005	38.811	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	88	LEU	0	-0.024	-0.013	37.342	0.001	0.001	0.000	0.000	0.000	0.000
80	A	89	TYR	0	-0.018	-0.019	32.246	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	90	LYS	1	0.885	0.946	29.242	0.129	0.129	0.000	0.000	0.000	0.000
82	A	91	MET	0	-0.065	-0.017	27.293	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	92	GLY	0	0.091	0.034	23.922	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	93	GLY	0	0.038	0.007	23.740	0.006	0.006	0.000	0.000	0.000	0.000
85	A	94	VAL	0	-0.054	-0.013	17.904	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	95	THR	0	0.003	-0.019	19.329	0.027	0.027	0.000	0.000	0.000	0.000
87	A	96	GLY	0	0.007	-0.012	17.876	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	97	VAL	0	-0.028	-0.003	14.471	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	98	GLY	0	0.074	0.034	12.820	0.026	0.026	0.000	0.000	0.000	0.000
90	A	99	THR	0	-0.079	-0.038	7.488	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	100	TYR	0	-0.006	0.015	8.664	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	101	PRO	0	0.027	-0.001	9.663	0.090	0.090	0.000	0.000	0.000	0.000
93	A	102	GLU	-1	-0.901	-0.956	8.519	0.638	0.638	0.000	0.000	0.000	0.000
94	A	103	TYR	0	-0.015	-0.021	3.409	-0.179	0.263	0.012	-0.073	-0.381	0.000
95	A	104	ALA	0	0.002	0.004	6.768	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	105	ASN	0	-0.059	-0.029	9.076	-0.142	-0.142	0.000	0.000	0.000	0.000
97	A	106	HIS	0	-0.021	-0.012	4.658	-0.277	-0.148	-0.001	-0.006	-0.122	0.000
98	A	107	GLY	0	0.016	0.013	5.979	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	108	LEU	0	0.033	0.019	2.789	-0.770	-0.200	0.501	-0.159	-0.912	-0.001
100	A	109	MET	0	0.043	0.027	6.407	-0.205	-0.205	0.000	0.000	0.000	0.000
101	A	110	LYS	1	0.788	0.879	9.846	0.223	0.223	0.000	0.000	0.000	0.000
102	A	111	ASP	-1	-0.816	-0.910	8.546	-0.399	-0.399	0.000	0.000	0.000	0.000
103	A	112	LEU	0	-0.022	0.032	8.222	-0.073	-0.073	0.000	0.000	0.000	0.000
104	A	113	ILE	0	-0.012	-0.015	11.153	0.015	0.015	0.000	0.000	0.000	0.000
105	A	114	GLN	0	-0.054	-0.023	13.218	0.035	0.035	0.000	0.000	0.000	0.000
106	A	115	THR	0	0.049	0.016	11.747	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	116	ALA	0	0.001	0.004	14.371	0.023	0.023	0.000	0.000	0.000	0.000
108	A	117	LEU	0	-0.037	-0.016	16.804	0.029	0.029	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.825	-0.919	15.937	-0.354	-0.354	0.000	0.000	0.000	0.000
110	A	119	GLU	-1	-0.878	-0.923	17.714	-0.318	-0.318	0.000	0.000	0.000	0.000
111	A	120	MET	0	-0.017	0.000	19.726	0.029	0.029	0.000	0.000	0.000	0.000
112	A	121	ARG	1	0.881	0.949	22.348	0.198	0.198	0.000	0.000	0.000	0.000
113	A	122	GLN	0	-0.041	-0.013	19.495	0.012	0.012	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.827	-0.903	23.210	-0.197	-0.197	0.000	0.000	0.000	0.000
115	A	124	LYS	1	0.768	0.882	25.633	0.178	0.178	0.000	0.000	0.000	0.000
116	A	125	GLN	0	0.020	0.018	24.083	0.014	0.014	0.000	0.000	0.000	0.000
117	A	126	TRP	0	0.039	0.005	26.349	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	127	ILE	0	0.014	0.016	27.684	0.005	0.005	0.000	0.000	0.000	0.000
119	A	128	SER	0	0.003	-0.005	22.811	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	129	TYR	0	0.019	-0.025	24.975	0.008	0.008	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.041	-0.025	19.166	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	131	PHE	0	0.104	0.068	23.459	0.008	0.008	0.000	0.000	0.000	0.000
123	A	132	PRO	0	-0.013	-0.008	22.600	0.004	0.004	0.000	0.000	0.000	0.000
124	A	133	TYR	0	-0.015	0.011	18.296	0.015	0.015	0.000	0.000	0.000	0.000
125	A	134	ASN	0	-0.019	-0.036	18.962	0.010	0.010	0.000	0.000	0.000	0.000
126	A	135	ILE	0	0.094	0.043	20.797	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	136	PRO	0	-0.046	-0.029	21.618	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	137	TYR	0	-0.040	-0.023	13.272	0.009	0.009	0.000	0.000	0.000	0.000
129	A	138	TYR	0	0.112	0.040	15.499	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	139	ARG	1	0.893	0.947	19.932	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	140	ARG	1	0.901	0.958	18.410	-0.079	-0.079	0.000	0.000	0.000	0.000
132	A	141	LYS	1	0.802	0.901	15.296	0.040	0.040	0.000	0.000	0.000	0.000
133	A	142	GLY	0	0.052	0.025	19.187	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	143	TRP	0	0.045	0.026	18.836	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	144	GLU	-1	-0.766	-0.853	23.937	0.003	0.003	0.000	0.000	0.000	0.000
136	A	145	ILE	0	-0.050	-0.028	27.270	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	146	MET	0	-0.028	0.002	29.390	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	147	SER	0	0.051	0.018	31.654	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	148	ASP	-1	-0.784	-0.858	32.803	0.002	0.002	0.000	0.000	0.000	0.000
140	A	149	LYS	1	0.824	0.929	34.738	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	150	LEU	0	-0.007	-0.006	36.496	0.003	0.003	0.000	0.000	0.000	0.000
142	A	151	SER	0	-0.001	-0.027	38.792	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	152	PHE	0	-0.001	0.007	40.888	0.002	0.002	0.000	0.000	0.000	0.000
144	A	153	LYS	1	0.883	0.930	44.572	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	154	ILE	0	0.020	0.038	47.019	0.001	0.001	0.000	0.000	0.000	0.000
146	A	155	ARG	1	0.884	0.908	50.609	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	156	ASP	-1	-0.735	-0.856	53.673	0.008	0.008	0.000	0.000	0.000	0.000
148	A	157	THR	0	-0.097	-0.073	56.374	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	158	GLN	0	-0.055	-0.033	53.151	0.000	0.000	0.000	0.000	0.000	0.000
150	A	159	LEU	0	-0.029	0.005	54.200	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	160	PRO	0	0.003	0.027	54.918	0.000	0.000	0.000	0.000	0.000	0.000
152	A	161	LYS	1	0.836	0.905	57.838	0.002	0.002	0.000	0.000	0.000	0.000
153	A	162	THR	0	-0.004	0.000	60.528	0.000	0.000	0.000	0.000	0.000	0.000
154	A	163	VAL	0	-0.014	-0.013	59.072	0.000	0.000	0.000	0.000	0.000	0.000
155	A	164	PRO	0	-0.039	-0.024	61.594	0.000	0.000	0.000	0.000	0.000	0.000
156	A	165	VAL	0	0.005	0.007	58.725	0.000	0.000	0.000	0.000	0.000	0.000
157	A	166	PRO	0	-0.043	-0.016	61.062	0.001	0.001	0.000	0.000	0.000	0.000
158	A	167	GLY	0	0.035	0.029	59.998	0.000	0.000	0.000	0.000	0.000	0.000
159	A	168	MET	0	-0.092	-0.035	59.272	0.001	0.001	0.000	0.000	0.000	0.000
160	A	169	ILE	0	-0.013	-0.016	54.138	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	170	GLU	-1	-0.946	-0.954	55.115	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	171	ARG	1	0.893	0.934	52.548	0.005	0.005	0.000	0.000	0.000	0.000
163	A	172	LEU	0	0.018	0.019	49.606	0.000	0.000	0.000	0.000	0.000	0.000
164	A	173	ALA	0	0.071	0.038	46.882	0.001	0.001	0.000	0.000	0.000	0.000
165	A	174	VAL	0	-0.003	-0.013	41.966	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	175	ASP	-1	-0.883	-0.949	42.638	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	176	HIS	0	-0.017	0.002	43.915	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	177	PRO	0	0.025	-0.004	46.418	0.000	0.000	0.000	0.000	0.000	0.000
169	A	178	ASP	-1	-0.772	-0.866	46.966	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	179	VAL	0	-0.031	-0.016	43.596	0.000	0.000	0.000	0.000	0.000	0.000
171	A	180	PHE	0	-0.015	0.000	41.300	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	181	ASP	-1	-0.880	-0.934	43.850	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	182	VAL	0	-0.060	-0.030	46.454	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	183	TYR	0	-0.028	-0.023	36.971	0.001	0.001	0.000	0.000	0.000	0.000
175	A	184	ALA	0	-0.001	0.003	41.919	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	185	ARG	1	0.781	0.870	42.982	0.025	0.025	0.000	0.000	0.000	0.000
177	A	186	PHE	0	0.035	0.009	41.587	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	187	ALA	0	0.027	0.015	38.961	0.000	0.000	0.000	0.000	0.000	0.000
179	A	188	ARG	1	0.835	0.910	38.919	0.052	0.052	0.000	0.000	0.000	0.000
180	A	189	GLN	0	-0.067	-0.025	42.445	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	190	ASN	0	-0.064	-0.029	41.028	0.004	0.004	0.000	0.000	0.000	0.000
182	A	191	HIS	0	0.033	0.017	35.857	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	192	GLY	0	0.012	0.010	34.804	0.004	0.004	0.000	0.000	0.000	0.000
184	A	193	ALA	0	0.032	0.031	34.210	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	194	LEU	0	-0.003	0.008	30.850	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	195	ILE	0	-0.044	-0.025	34.343	0.005	0.005	0.000	0.000	0.000	0.000
187	A	196	ARG	1	0.783	0.872	34.972	0.027	0.027	0.000	0.000	0.000	0.000
188	A	197	SER	0	0.004	-0.006	33.438	0.001	0.001	0.000	0.000	0.000	0.000
189	A	198	ALA	0	0.018	-0.020	36.110	0.003	0.003	0.000	0.000	0.000	0.000
190	A	199	PHE	0	0.037	0.025	27.932	0.002	0.002	0.000	0.000	0.000	0.000
191	A	200	ASN	0	-0.005	0.005	30.598	0.001	0.001	0.000	0.000	0.000	0.000
192	A	201	TRP	0	0.024	0.007	33.055	0.005	0.005	0.000	0.000	0.000	0.000
193	A	202	GLU	-1	-0.851	-0.914	33.053	-0.040	-0.040	0.000	0.000	0.000	0.000
194	A	203	GLU	-1	-0.745	-0.885	27.775	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	204	TYR	0	-0.114	-0.081	31.587	0.006	0.006	0.000	0.000	0.000	0.000
196	A	205	TRP	0	0.013	-0.011	33.928	0.005	0.005	0.000	0.000	0.000	0.000
197	A	206	ARG	1	0.838	0.928	28.286	0.019	0.019	0.000	0.000	0.000	0.000
198	A	207	PHE	0	-0.117	-0.077	27.663	0.003	0.003	0.000	0.000	0.000	0.000
199	A	208	GLU	-1	-0.790	-0.881	33.223	0.003	0.003	0.000	0.000	0.000	0.000
200	A	209	ASN	0	0.024	0.010	37.031	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	210	GLU	-1	-0.904	-0.964	37.768	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	211	GLU	-1	-0.966	-0.978	41.505	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	212	GLU	-1	-0.995	-0.973	43.268	0.009	0.009	0.000	0.000	0.000	0.000
204	A	213	ARG	1	0.692	0.828	39.518	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	214	THR	0	-0.028	-0.013	44.788	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	215	ALA	0	0.036	0.010	46.284	0.000	0.000	0.000	0.000	0.000	0.000
207	A	216	ALA	0	-0.041	-0.008	47.841	0.000	0.000	0.000	0.000	0.000	0.000
208	A	217	VAL	0	0.016	0.008	49.150	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	218	TYR	0	-0.051	-0.062	51.564	0.001	0.001	0.000	0.000	0.000	0.000
210	A	219	TYR	0	-0.020	-0.048	53.252	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	220	GLY	0	0.057	0.030	56.460	0.001	0.001	0.000	0.000	0.000	0.000
212	A	221	ALA	0	-0.021	-0.026	58.751	0.000	0.000	0.000	0.000	0.000	0.000
213	A	222	ASN	0	-0.091	-0.065	58.241	0.001	0.001	0.000	0.000	0.000	0.000
214	A	223	GLN	0	-0.038	-0.023	59.378	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.763	-0.828	54.489	-0.023	-0.023	0.000	0.000	0.000	0.000
216	A	225	PRO	0	0.020	0.020	51.296	0.001	0.001	0.000	0.000	0.000	0.000
217	A	226	LEU	0	-0.030	-0.036	51.886	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	227	GLY	0	0.001	-0.017	49.136	0.000	0.000	0.000	0.000	0.000	0.000
219	A	228	VAL	0	0.012	0.023	45.494	0.001	0.001	0.000	0.000	0.000	0.000
220	A	229	LEU	0	-0.029	-0.014	46.671	0.000	0.000	0.000	0.000	0.000	0.000
221	A	230	PHE	0	0.052	0.031	40.929	0.000	0.000	0.000	0.000	0.000	0.000
222	A	231	TYR	0	-0.061	-0.044	44.691	0.002	0.002	0.000	0.000	0.000	0.000
223	A	232	TRP	0	0.119	0.057	40.856	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	233	VAL	0	-0.055	-0.042	47.418	0.000	0.000	0.000	0.000	0.000	0.000
225	A	234	ALA	0	0.041	0.023	46.857	0.000	0.000	0.000	0.000	0.000	0.000
226	A	235	ASP	-1	-0.900	-0.947	48.183	0.017	0.017	0.000	0.000	0.000	0.000
227	A	236	GLU	-1	-0.880	-0.918	50.665	0.013	0.013	0.000	0.000	0.000	0.000
228	A	237	VAL	0	-0.041	-0.024	47.394	0.000	0.000	0.000	0.000	0.000	0.000
229	A	238	PHE	0	0.006	-0.002	49.120	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	239	HIS	0	-0.005	-0.007	44.259	0.000	0.000	0.000	0.000	0.000	0.000
231	A	240	ILE	0	0.020	0.005	43.874	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.853	0.937	36.304	0.012	0.012	0.000	0.000	0.000	0.000
233	A	242	GLU	-1	-0.721	-0.809	39.195	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	243	MET	0	-0.046	-0.029	42.254	0.000	0.000	0.000	0.000	0.000	0.000
235	A	244	PHE	0	0.007	0.028	42.116	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	245	TYR	0	-0.020	-0.033	45.336	0.001	0.001	0.000	0.000	0.000	0.000
237	A	246	LEU	0	0.026	0.021	47.553	0.000	0.000	0.000	0.000	0.000	0.000
238	A	247	ASN	0	-0.007	-0.002	49.889	0.000	0.000	0.000	0.000	0.000	0.000
239	A	248	GLN	0	0.078	0.012	51.138	0.002	0.002	0.000	0.000	0.000	0.000
240	A	249	GLU	-1	-0.892	-0.905	54.201	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	250	ALA	0	0.050	0.024	52.335	0.001	0.001	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.908	0.977	50.466	0.007	0.007	0.000	0.000	0.000	0.000
243	A	252	ASN	0	0.014	-0.008	52.326	0.002	0.002	0.000	0.000	0.000	0.000
244	A	253	GLY	0	0.016	0.016	55.740	0.001	0.001	0.000	0.000	0.000	0.000
245	A	254	LEU	0	0.005	0.004	49.580	0.001	0.001	0.000	0.000	0.000	0.000
246	A	255	TRP	0	0.040	0.001	49.136	0.002	0.002	0.000	0.000	0.000	0.000
247	A	256	ASN	0	-0.027	-0.009	54.376	0.002	0.002	0.000	0.000	0.000	0.000
248	A	257	PHE	0	-0.015	0.006	52.387	0.001	0.001	0.000	0.000	0.000	0.000
249	A	258	ILE	0	0.013	0.013	50.051	0.001	0.001	0.000	0.000	0.000	0.000
250	A	259	THR	0	0.012	-0.010	54.128	0.001	0.001	0.000	0.000	0.000	0.000
251	A	260	ALA	0	-0.060	-0.021	57.307	0.001	0.001	0.000	0.000	0.000	0.000
252	A	261	HIS	1	0.827	0.906	54.805	0.000	0.000	0.000	0.000	0.000	0.000
253	A	262	PHE	0	0.026	0.015	57.178	0.001	0.001	0.000	0.000	0.000	0.000
254	A	263	SER	0	-0.069	-0.034	58.775	0.001	0.001	0.000	0.000	0.000	0.000
255	A	264	MET	0	-0.049	-0.017	55.731	0.000	0.000	0.000	0.000	0.000	0.000
256	A	265	VAL	0	-0.027	-0.004	52.622	0.001	0.001	0.000	0.000	0.000	0.000
257	A	266	TYR	0	-0.066	-0.047	53.927	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	267	TRP	0	-0.039	-0.027	49.873	0.001	0.001	0.000	0.000	0.000	0.000
259	A	268	VAL	0	0.016	0.013	48.820	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	269	LYS	1	0.845	0.928	41.267	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	270	GLY	0	-0.008	-0.004	43.356	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	271	ASP	-1	-0.774	-0.830	37.922	0.009	0.009	0.000	0.000	0.000	0.000
263	A	272	ILE	0	-0.032	-0.018	40.320	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	273	TYR	0	-0.036	-0.020	34.258	0.001	0.001	0.000	0.000	0.000	0.000
265	A	274	LYS	1	0.912	0.945	37.171	0.014	0.014	0.000	0.000	0.000	0.000
266	A	275	ASN	0	-0.059	-0.044	39.092	0.004	0.004	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.864	-0.924	40.720	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	277	PRO	0	-0.028	-0.017	44.073	0.001	0.001	0.000	0.000	0.000	0.000
269	A	278	LEU	0	0.016	0.009	45.771	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	279	ALA	0	-0.027	-0.020	48.243	0.000	0.000	0.000	0.000	0.000	0.000
271	A	280	PHE	0	-0.046	-0.025	50.059	0.000	0.000	0.000	0.000	0.000	0.000
272	A	281	LEU	0	-0.036	-0.012	49.279	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	282	LEU	0	0.013	-0.001	51.616	0.000	0.000	0.000	0.000	0.000	0.000
274	A	283	GLU	-1	-0.844	-0.922	54.887	0.000	0.000	0.000	0.000	0.000	0.000
275	A	284	ASP	-1	-0.863	-0.914	56.438	0.008	0.008	0.000	0.000	0.000	0.000
276	A	285	SER	0	0.025	0.007	53.095	0.000	0.000	0.000	0.000	0.000	0.000
277	A	286	GLN	0	-0.095	-0.036	52.257	0.002	0.002	0.000	0.000	0.000	0.000
278	A	287	ILE	0	0.021	0.022	48.380	0.002	0.002	0.000	0.000	0.000	0.000
279	A	288	LYS	1	0.805	0.874	45.894	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	289	GLU	-1	-0.758	-0.872	43.485	0.003	0.003	0.000	0.000	0.000	0.000
281	A	290	SER	0	-0.041	-0.010	38.334	0.001	0.001	0.000	0.000	0.000	0.000
282	A	291	ILE	0	0.010	-0.007	37.383	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	292	GLU	-1	-0.896	-0.937	32.984	0.020	0.020	0.000	0.000	0.000	0.000
284	A	293	PRO	0	-0.026	-0.025	30.143	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	294	TYR	0	-0.020	-0.007	30.218	0.006	0.006	0.000	0.000	0.000	0.000
286	A	295	TYR	0	0.031	-0.025	25.776	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	296	MET	0	-0.080	-0.022	24.149	0.006	0.006	0.000	0.000	0.000	0.000
288	A	297	ALA	0	0.032	0.016	26.322	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	298	ARG	1	0.757	0.834	20.821	0.110	0.110	0.000	0.000	0.000	0.000
290	A	299	ILE	0	0.033	0.033	25.803	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	300	VAL	0	-0.009	0.004	23.116	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	301	ASP	-1	-0.819	-0.894	25.123	-0.141	-0.141	0.000	0.000	0.000	0.000
293	A	302	VAL	0	0.016	0.007	27.911	0.007	0.007	0.000	0.000	0.000	0.000
294	A	303	LYS	1	0.836	0.913	30.738	0.101	0.101	0.000	0.000	0.000	0.000
295	A	304	ALA	0	0.037	0.013	30.640	0.005	0.005	0.000	0.000	0.000	0.000
296	A	305	PHE	0	0.003	-0.003	30.885	0.004	0.004	0.000	0.000	0.000	0.000
297	A	306	LEU	0	0.005	0.004	32.838	0.006	0.006	0.000	0.000	0.000	0.000
298	A	307	GLU	-1	-0.841	-0.906	35.163	-0.088	-0.088	0.000	0.000	0.000	0.000
299	A	308	ASN	0	-0.103	-0.059	34.998	0.001	0.001	0.000	0.000	0.000	0.000
300	A	309	PHE	0	0.009	0.011	36.610	0.003	0.003	0.000	0.000	0.000	0.000
301	A	310	PRO	0	-0.022	-0.003	38.588	0.001	0.001	0.000	0.000	0.000	0.000
302	A	311	PHE	0	-0.003	-0.021	39.067	0.003	0.003	0.000	0.000	0.000	0.000
303	A	312	GLU	-1	-0.914	-0.960	43.192	-0.027	-0.027	0.000	0.000	0.000	0.000
304	A	313	SER	0	-0.049	-0.026	46.169	0.002	0.002	0.000	0.000	0.000	0.000
305	A	314	THR	0	0.011	0.002	46.724	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	315	ALA	0	-0.028	-0.034	46.559	0.003	0.003	0.000	0.000	0.000	0.000
307	A	316	LYS	1	0.808	0.895	48.687	0.026	0.026	0.000	0.000	0.000	0.000
308	A	317	PRO	0	0.024	0.006	45.745	0.000	0.000	0.000	0.000	0.000	0.000
309	A	318	PHE	0	-0.035	-0.009	40.301	0.003	0.003	0.000	0.000	0.000	0.000
310	A	319	HIS	0	0.003	0.001	37.799	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	320	PHE	0	0.025	0.015	34.623	0.004	0.004	0.000	0.000	0.000	0.000
312	A	321	VAL	0	-0.005	-0.011	33.340	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	322	VAL	0	-0.001	0.010	28.391	0.006	0.006	0.000	0.000	0.000	0.000
314	A	323	LYS	1	0.890	0.950	26.453	0.046	0.046	0.000	0.000	0.000	0.000
315	A	324	ASP	-1	-0.670	-0.813	22.163	-0.106	-0.106	0.000	0.000	0.000	0.000
316	A	325	PRO	0	-0.046	-0.008	19.975	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	326	VAL	0	-0.065	-0.041	16.260	0.008	0.008	0.000	0.000	0.000	0.000
318	A	327	ALA	0	0.045	0.032	18.649	-0.028	-0.028	0.000	0.000	0.000	0.000
319	A	328	GLU	-1	-0.868	-0.952	21.183	-0.167	-0.167	0.000	0.000	0.000	0.000
320	A	329	TRP	0	-0.047	-0.028	20.131	0.013	0.013	0.000	0.000	0.000	0.000
321	A	330	ASN	0	-0.016	-0.024	24.525	0.010	0.010	0.000	0.000	0.000	0.000
322	A	331	ASN	0	-0.110	-0.064	23.370	0.026	0.026	0.000	0.000	0.000	0.000
323	A	332	GLY	0	0.046	0.015	27.258	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	333	ILE	0	-0.034	-0.003	30.905	0.007	0.007	0.000	0.000	0.000	0.000
325	A	334	PHE	0	0.011	-0.001	29.881	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	335	GLY	0	0.022	0.002	35.909	0.005	0.005	0.000	0.000	0.000	0.000
327	A	336	LEU	0	-0.009	0.008	38.312	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	337	ILE	0	-0.016	-0.023	41.599	0.004	0.004	0.000	0.000	0.000	0.000
329	A	338	TRP	0	0.031	0.022	43.667	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	339	ASP	-1	-0.824	-0.908	47.697	-0.044	-0.044	0.000	0.000	0.000	0.000
331	A	340	GLU	-1	-0.957	-0.984	50.626	-0.035	-0.035	0.000	0.000	0.000	0.000
332	A	341	ASN	0	-0.167	-0.091	51.605	0.003	0.003	0.000	0.000	0.000	0.000
333	A	342	ASP	-1	-0.868	-0.912	49.900	-0.036	-0.036	0.000	0.000	0.000	0.000
334	A	343	GLN	0	-0.015	-0.006	45.252	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	344	VAL	0	-0.013	0.002	41.786	0.000	0.000	0.000	0.000	0.000	0.000
336	A	345	THR	0	-0.048	-0.029	41.560	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	346	ILE	0	-0.005	-0.004	36.081	0.003	0.003	0.000	0.000	0.000	0.000
338	A	347	THR	0	-0.060	-0.040	38.286	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	348	ASP	-1	-0.899	-0.954	34.134	-0.089	-0.089	0.000	0.000	0.000	0.000
340	A	349	GLU	-1	-0.915	-0.961	36.769	-0.060	-0.060	0.000	0.000	0.000	0.000
341	A	350	PRO	0	-0.037	-0.008	39.082	0.001	0.001	0.000	0.000	0.000	0.000
342	A	351	LEU	0	-0.033	-0.013	40.484	0.004	0.004	0.000	0.000	0.000	0.000
343	A	352	GLY	0	0.014	0.006	43.171	0.000	0.000	0.000	0.000	0.000	0.000
344	A	353	THR	0	-0.062	-0.042	43.540	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	354	ALA	0	0.042	0.047	38.860	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	355	VAL	0	-0.008	-0.001	37.417	0.004	0.004	0.000	0.000	0.000	0.000
347	A	356	HIS	0	-0.012	0.007	34.642	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	357	LEU	0	0.004	0.001	32.046	0.004	0.004	0.000	0.000	0.000	0.000
349	A	358	ASP	-1	-0.806	-0.880	27.251	-0.030	-0.030	0.000	0.000	0.000	0.000
350	A	359	ILE	0	0.036	0.020	24.371	0.002	0.002	0.000	0.000	0.000	0.000
351	A	360	GLN	0	-0.013	0.009	24.043	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	361	THR	0	-0.022	-0.046	27.803	0.004	0.004	0.000	0.000	0.000	0.000
353	A	362	LEU	0	-0.010	-0.001	31.032	0.001	0.001	0.000	0.000	0.000	0.000
354	A	363	THR	0	0.022	-0.003	28.142	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	364	CYS	0	-0.064	-0.024	30.703	0.003	0.003	0.000	0.000	0.000	0.000
356	A	365	LEU	0	-0.007	0.000	32.878	0.002	0.002	0.000	0.000	0.000	0.000
357	A	366	VAL	0	-0.015	0.007	32.695	0.001	0.001	0.000	0.000	0.000	0.000
358	A	367	MET	0	-0.023	-0.019	31.370	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	368	ASN	0	0.006	0.007	34.749	0.003	0.003	0.000	0.000	0.000	0.000
360	A	369	TYR	0	-0.072	-0.045	33.470	0.004	0.004	0.000	0.000	0.000	0.000
361	A	370	ARG	1	0.801	0.875	35.924	0.010	0.010	0.000	0.000	0.000	0.000
362	A	371	ARG	1	0.838	0.924	38.033	0.020	0.020	0.000	0.000	0.000	0.000
363	A	372	PRO	0	0.044	0.007	39.720	0.002	0.002	0.000	0.000	0.000	0.000
364	A	373	SER	0	-0.048	-0.067	40.767	0.002	0.002	0.000	0.000	0.000	0.000
365	A	374	TYR	0	-0.100	-0.043	36.919	0.003	0.003	0.000	0.000	0.000	0.000
366	A	375	LEU	0	0.038	0.008	34.808	0.003	0.003	0.000	0.000	0.000	0.000
367	A	376	HIS	0	-0.052	-0.018	37.776	0.003	0.003	0.000	0.000	0.000	0.000
368	A	377	ARG	1	0.912	0.957	40.212	0.006	0.006	0.000	0.000	0.000	0.000
369	A	378	ILE	0	-0.072	-0.026	35.395	0.003	0.003	0.000	0.000	0.000	0.000
370	A	379	GLU	-1	-0.957	-0.977	36.504	0.005	0.005	0.000	0.000	0.000	0.000
371	A	380	ARG	1	0.767	0.875	29.495	0.012	0.012	0.000	0.000	0.000	0.000
372	A	381	ILE	0	-0.033	-0.018	34.231	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	382	ASP	-1	-0.906	-0.946	36.919	-0.016	-0.016	0.000	0.000	0.000	0.000
374	A	383	THR	0	0.028	-0.021	38.928	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	384	ASP	-1	-0.783	-0.857	41.932	-0.019	-0.019	0.000	0.000	0.000	0.000
376	A	385	LYS	1	0.939	0.966	45.603	0.011	0.011	0.000	0.000	0.000	0.000
377	A	386	GLU	-1	-0.848	-0.906	48.184	-0.025	-0.025	0.000	0.000	0.000	0.000
378	A	387	THR	0	0.049	0.000	43.068	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	388	LEU	0	-0.017	0.008	42.349	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	389	ASN	0	-0.028	-0.041	44.728	0.000	0.000	0.000	0.000	0.000	0.000
381	A	390	SER	0	-0.026	-0.015	45.961	0.000	0.000	0.000	0.000	0.000	0.000
382	A	391	LEU	0	-0.001	0.011	39.836	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	392	GLU	-1	-0.782	-0.865	43.219	-0.020	-0.020	0.000	0.000	0.000	0.000
384	A	393	ARG	1	0.810	0.910	45.285	0.028	0.028	0.000	0.000	0.000	0.000
385	A	394	ILE	0	-0.015	0.004	42.020	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	395	PHE	0	0.016	0.010	37.881	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	396	PRO	0	0.071	0.040	40.936	0.003	0.003	0.000	0.000	0.000	0.000
388	A	397	ASP	-1	-0.882	-0.917	41.971	-0.018	-0.018	0.000	0.000	0.000	0.000
389	A	398	GLN	0	-0.044	-0.033	41.940	0.002	0.002	0.000	0.000	0.000	0.000
390	A	399	GLU	-1	-0.841	-0.905	39.152	-0.014	-0.014	0.000	0.000	0.000	0.000
391	A	400	ALA	0	-0.033	-0.016	35.535	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	401	TYR	0	-0.067	-0.070	37.553	0.003	0.003	0.000	0.000	0.000	0.000
393	A	402	PHE	0	-0.052	-0.042	29.374	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	403	SER	0	0.000	-0.030	34.015	0.003	0.003	0.000	0.000	0.000	0.000
395	A	404	ASP	-1	-0.799	-0.851	31.273	-0.034	-0.034	0.000	0.000	0.000	0.000
396	A	405	TYR	0	0.017	0.012	25.228	0.003	0.003	0.000	0.000	0.000	0.000
397	A	406	PHE	0	0.022	0.049	22.906	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LEU)