FMO DATABASE

FMODB ID: LZGG9

Calculation Name: 2IM5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IM5

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MXV0

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	389
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7248448.119627
FMO2-HF: Nuclear repulsion	7091303.742338
FMO2-HF: Total energy	-157144.377289
FMO2-MP2: Total energy	-157605.030877

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:3:ILE)

Summations of interaction energy for fragment #1(A:3:ILE)

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.
-43.436	-32.143	21.871	-12.706	-20.458	-0.107

Interaction energy analysis for fragmet #1(A:3:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.075 / q_NPA : -0.036

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	5	ARG	1	0.925	0.952	3.417	-9.688	-6.537	0.018	-1.501	-1.668	0.012
4	A	6	SER	0	0.026	0.005	6.120	-0.269	-0.269	0.000	0.000	0.000	0.000
5	A	7	ILE	0	0.023	0.016	8.584	-0.199	-0.199	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.008	-0.011	11.028	-0.119	-0.119	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.783	-0.862	5.368	-0.446	-0.446	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.031	-0.020	7.803	-0.182	-0.182	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.747	-0.838	10.284	-0.222	-0.222	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.043	0.022	13.528	0.006	0.006	0.000	0.000	0.000	0.000
11	A	13	TYR	0	-0.046	-0.052	15.613	0.010	0.010	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.752	0.892	13.318	0.270	0.270	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.052	0.024	13.631	0.003	0.003	0.000	0.000	0.000	0.000
14	A	16	THR	0	0.047	0.023	18.318	0.005	0.005	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.045	-0.042	20.383	0.009	0.009	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.032	0.030	19.843	0.000	0.000	0.000	0.000	0.000	0.000
17	A	19	TYR	0	0.014	-0.007	20.734	0.008	0.008	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.019	0.010	23.617	0.005	0.005	0.000	0.000	0.000	0.000
19	A	21	TYR	0	-0.071	-0.074	21.098	0.009	0.009	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.001	0.001	23.855	0.004	0.004	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.840	0.942	25.784	0.031	0.031	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.033	-0.019	28.922	0.003	0.003	0.000	0.000	0.000	0.000
23	A	25	PHE	0	-0.070	-0.031	27.805	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.037	0.022	27.121	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.904	0.943	27.757	0.042	0.042	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.036	0.033	27.001	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	29	TYR	0	-0.036	-0.006	25.118	0.001	0.001	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.018	-0.001	23.216	0.007	0.007	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.764	-0.872	21.305	-0.225	-0.225	0.000	0.000	0.000	0.000
30	A	32	PHE	0	-0.026	-0.009	17.194	0.013	0.013	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.870	0.922	18.349	0.207	0.207	0.000	0.000	0.000	0.000
32	A	34	PHE	0	-0.001	-0.002	11.837	0.005	0.005	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.023	-0.025	16.039	0.039	0.039	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.708	-0.853	15.390	-0.393	-0.393	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.796	0.881	17.037	0.285	0.285	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.017	0.004	17.558	0.045	0.045	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.830	0.916	19.600	0.241	0.241	0.000	0.000	0.000	0.000
38	A	40	GLN	0	0.049	0.025	14.371	0.035	0.035	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.016	0.004	17.723	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	42	PHE	0	-0.026	-0.016	11.150	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	43	THR	0	0.047	0.020	14.331	0.015	0.015	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.755	-0.890	13.892	-0.490	-0.490	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.922	-0.953	12.419	-0.417	-0.417	0.000	0.000	0.000	0.000
44	A	46	PHE	0	0.003	0.014	7.422	-0.113	-0.113	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.020	0.007	9.087	-0.181	-0.181	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.768	-0.862	10.478	-0.672	-0.672	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.016	0.000	6.169	-0.100	-0.100	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.004	-0.001	6.049	-0.527	-0.527	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.710	0.814	7.096	0.320	0.320	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.014	-0.006	8.287	0.125	0.125	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.818	-0.923	1.923	-24.171	-23.027	15.003	-7.913	-8.234	-0.102
52	A	54	ILE	0	-0.031	-0.018	5.108	0.403	0.423	-0.001	-0.001	-0.017	0.000
53	A	55	ARG	1	0.828	0.889	7.847	0.902	0.902	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.000	0.012	4.397	0.310	0.373	-0.001	-0.002	-0.059	0.000
55	A	57	MET	0	-0.009	0.000	5.406	0.491	0.491	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.020	0.000	7.058	0.180	0.180	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.057	-0.025	8.581	0.023	0.023	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.071	-0.014	6.736	0.103	0.103	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.018	-0.025	10.091	-0.152	-0.152	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.040	-0.002	13.648	0.072	0.072	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.009	-0.033	14.376	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.816	0.851	17.072	-0.262	-0.262	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.838	-0.919	18.487	0.280	0.280	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.789	-0.848	13.234	0.406	0.406	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.778	0.881	18.061	-0.160	-0.160	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.835	-0.910	20.822	0.139	0.139	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.018	0.012	17.967	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.016	-0.008	17.637	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	71	GLN	0	-0.054	-0.034	21.248	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.789	0.886	24.410	-0.137	-0.137	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.911	-0.959	21.837	0.054	0.054	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.105	-0.035	18.854	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.046	0.021	23.362	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	76	TYR	0	0.010	0.008	22.284	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.058	-0.021	20.405	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	78	PRO	0	0.019	0.003	24.939	0.010	0.010	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.059	0.011	26.054	0.002	0.002	0.000	0.000	0.000	0.000
78	A	80	ILE	0	0.018	0.017	26.603	0.005	0.005	0.000	0.000	0.000	0.000
79	A	81	TYR	0	0.038	0.014	19.719	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	82	ILE	0	0.012	0.009	21.963	0.005	0.005	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.844	-0.916	22.222	0.093	0.093	0.000	0.000	0.000	0.000
82	A	84	PHE	0	-0.056	-0.028	19.417	0.006	0.006	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.007	-0.012	16.812	0.001	0.001	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.752	-0.842	17.858	0.200	0.200	0.000	0.000	0.000	0.000
85	A	87	GLY	0	-0.019	0.002	19.079	0.030	0.030	0.000	0.000	0.000	0.000
86	A	88	PHE	0	-0.053	-0.015	13.808	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.890	0.942	14.233	-0.156	-0.156	0.000	0.000	0.000	0.000
88	A	90	PHE	0	0.006	0.000	10.626	-0.056	-0.056	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.841	-0.928	13.164	-0.125	-0.125	0.000	0.000	0.000	0.000
90	A	92	PRO	0	-0.023	-0.027	11.173	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.964	-0.955	13.383	-0.202	-0.202	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.810	-0.870	16.353	-0.202	-0.202	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.063	-0.047	12.371	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.008	0.009	15.391	0.011	0.011	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.013	-0.014	11.062	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.019	-0.007	14.358	0.052	0.052	0.000	0.000	0.000	0.000
97	A	99	ILE	0	0.005	0.018	14.457	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.810	-0.905	17.771	-0.240	-0.240	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.009	-0.005	21.020	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.098	-0.053	23.178	0.027	0.027	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.010	0.014	20.494	0.003	0.003	0.000	0.000	0.000	0.000
102	A	104	HIS	0	-0.012	-0.015	18.145	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.001	0.013	10.685	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.829	-0.875	15.318	-0.321	-0.321	0.000	0.000	0.000	0.000
105	A	107	ILE	0	0.046	0.002	10.728	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.797	0.859	15.052	0.325	0.325	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.037	0.043	15.025	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	110	GLN	0	-0.073	-0.057	17.050	0.046	0.046	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.086	0.040	20.367	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.011	-0.001	22.119	0.004	0.004	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.000	0.000	21.290	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.020	-0.020	20.603	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.798	0.891	16.540	0.133	0.133	0.000	0.000	0.000	0.000
114	A	116	VAL	0	0.009	-0.002	16.751	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.031	-0.028	16.094	-0.049	-0.049	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.017	-0.017	13.804	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	119	TRP	0	0.013	-0.004	9.186	-0.063	-0.063	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.818	-0.856	10.606	-0.425	-0.425	0.000	0.000	0.000	0.000
119	A	121	THR	0	-0.019	-0.044	9.106	-0.075	-0.075	0.000	0.000	0.000	0.000
120	A	122	PRO	0	0.040	0.023	6.402	-0.081	-0.081	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.050	0.029	5.757	-0.303	-0.303	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.055	-0.029	7.305	-0.123	-0.123	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.012	0.009	5.187	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.007	0.001	2.547	-1.823	-0.210	0.831	-0.543	-1.901	0.001
125	A	127	ILE	0	-0.013	-0.008	3.644	-0.537	-0.123	0.010	-0.019	-0.406	-0.001
126	A	128	SER	0	-0.029	-0.028	6.422	0.156	0.156	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.782	-0.880	2.411	-4.429	-1.579	1.396	-1.451	-2.796	-0.013
128	A	130	LEU	0	-0.033	-0.026	2.291	-0.511	-0.106	2.250	-0.459	-2.196	-0.001
129	A	131	TYR	0	0.011	0.001	4.112	0.150	0.224	0.006	-0.016	-0.065	0.000
130	A	132	TYR	0	0.005	-0.020	7.233	0.110	0.110	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.900	0.947	2.624	-1.917	-0.762	2.358	-0.728	-2.785	-0.003
132	A	134	PHE	0	-0.049	-0.021	7.026	0.089	0.089	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.065	-0.027	8.731	0.068	0.068	0.000	0.000	0.000	0.000
134	A	136	GLY	0	-0.024	-0.009	10.520	0.048	0.048	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.045	-0.011	11.174	0.047	0.047	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.900	-0.968	10.919	-0.069	-0.069	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.056	-0.021	11.367	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.834	-0.921	14.182	0.005	0.005	0.000	0.000	0.000	0.000
139	A	141	TRP	0	0.003	-0.029	11.269	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.918	0.983	17.402	0.006	0.006	0.000	0.000	0.000	0.000
141	A	143	GLN	0	0.027	0.021	19.670	0.005	0.005	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.000	0.005	14.857	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.780	-0.852	18.065	0.064	0.064	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.903	-0.961	20.185	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.008	-0.010	20.219	0.001	0.001	0.000	0.000	0.000	0.000
146	A	148	THR	0	-0.035	-0.022	18.217	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.886	0.936	20.840	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.049	-0.027	23.792	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	LYS	1	0.779	0.879	19.812	0.095	0.095	0.000	0.000	0.000	0.000
150	A	152	GLY	0	0.044	0.021	23.866	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.778	-0.864	24.822	0.013	0.013	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.005	0.019	27.916	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.021	0.003	25.128	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	156	ARG	1	0.807	0.895	28.333	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.913	-0.945	29.986	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	158	HIS	1	0.754	0.862	31.694	0.025	0.025	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.863	0.928	31.890	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.005	0.005	29.109	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	THR	0	0.003	-0.006	27.354	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	162	PHE	0	-0.013	-0.015	20.765	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	163	SER	0	0.026	0.032	20.399	0.014	0.014	0.000	0.000	0.000	0.000
162	A	164	ILE	0	0.023	0.016	15.057	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	165	PHE	0	-0.014	-0.027	15.952	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.016	-0.001	13.891	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	167	MET	0	0.037	0.074	6.403	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.829	0.914	8.898	0.240	0.240	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.825	0.924	9.377	0.287	0.287	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.794	0.889	3.607	0.480	0.660	0.001	-0.035	-0.145	0.000
169	A	171	PHE	0	0.017	0.020	8.128	-0.138	-0.138	0.000	0.000	0.000	0.000
170	A	172	SER	0	0.083	0.017	5.286	-0.118	-0.118	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.027	-0.013	3.822	0.052	0.276	0.000	-0.038	-0.186	0.000
172	A	174	GLU	-1	-0.899	-0.957	5.688	0.437	0.437	0.000	0.000	0.000	0.000
173	A	175	VAL	0	0.017	0.016	8.165	0.045	0.045	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.826	-0.922	9.039	-0.229	-0.229	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.818	-0.883	9.654	0.327	0.327	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.815	0.863	11.401	-0.079	-0.079	0.000	0.000	0.000	0.000
177	A	179	VAL	0	0.009	0.005	13.502	0.003	0.003	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.046	-0.043	13.624	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.920	-0.942	15.754	0.132	0.132	0.000	0.000	0.000	0.000
180	A	182	ILE	0	-0.003	0.001	17.414	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.009	-0.020	18.084	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.860	0.927	20.147	-0.106	-0.106	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.050	-0.007	21.939	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.009	-0.018	23.394	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.018	0.012	24.022	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	188	GLY	0	-0.002	0.013	25.927	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.858	-0.932	27.006	0.010	0.010	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.099	-0.052	27.323	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	191	LEU	0	0.021	0.027	20.438	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	192	PHE	0	-0.033	-0.021	23.394	0.010	0.010	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.049	0.022	21.152	0.012	0.012	0.000	0.000	0.000	0.000
192	A	194	THR	0	0.005	0.001	14.890	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	195	SER	0	-0.004	-0.020	14.881	0.020	0.020	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.034	-0.016	8.866	0.059	0.059	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.034	0.002	12.961	0.037	0.037	0.000	0.000	0.000	0.000
196	A	198	HIS	0	0.050	0.040	9.152	0.047	0.047	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.005	-0.004	10.121	0.048	0.048	0.000	0.000	0.000	0.000
198	A	200	ALA	0	-0.037	-0.009	13.367	0.009	0.009	0.000	0.000	0.000	0.000
199	A	201	HIS	0	0.009	0.007	15.295	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	202	LYS	1	0.804	0.888	12.263	-0.334	-0.334	0.000	0.000	0.000	0.000
201	A	203	HIS	0	-0.054	-0.032	14.170	0.002	0.002	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.007	0.026	18.284	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.083	-0.038	18.125	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.944	0.966	20.605	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	207	VAL	0	0.043	0.022	17.553	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.074	-0.061	18.977	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	209	GLY	0	0.038	0.008	19.058	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	210	THR	0	-0.027	-0.002	20.841	0.009	0.009	0.000	0.000	0.000	0.000
209	A	211	HIS	0	0.033	0.028	21.641	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	212	PRO	0	0.023	0.021	19.985	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	213	HIS	0	-0.003	-0.037	22.092	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.720	-0.825	18.789	-0.200	-0.200	0.000	0.000	0.000	0.000
213	A	215	TRP	0	0.060	0.037	23.170	0.006	0.006	0.000	0.000	0.000	0.000
214	A	216	ILE	0	-0.029	-0.008	25.347	0.009	0.009	0.000	0.000	0.000	0.000
215	A	217	GLN	0	-0.013	-0.021	23.949	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	218	PHE	0	0.021	0.017	25.927	0.004	0.004	0.000	0.000	0.000	0.000
217	A	219	HIS	1	0.759	0.843	27.775	0.088	0.088	0.000	0.000	0.000	0.000
218	A	220	GLY	0	-0.005	-0.005	30.614	0.006	0.006	0.000	0.000	0.000	0.000
219	A	221	ALA	0	-0.024	-0.010	29.925	0.003	0.003	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.018	-0.004	30.692	0.004	0.004	0.000	0.000	0.000	0.000
221	A	223	TYR	0	-0.032	-0.027	32.918	0.006	0.006	0.000	0.000	0.000	0.000
222	A	224	GLY	0	0.036	0.042	35.198	0.005	0.005	0.000	0.000	0.000	0.000
223	A	225	TYR	0	-0.010	-0.068	32.434	0.001	0.001	0.000	0.000	0.000	0.000
224	A	226	LYS	1	0.915	0.962	36.488	0.058	0.058	0.000	0.000	0.000	0.000
225	A	227	MET	0	0.011	-0.003	38.229	0.003	0.003	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.018	0.046	32.686	0.001	0.001	0.000	0.000	0.000	0.000
227	A	229	ASN	0	0.043	0.000	32.614	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	230	TYR	0	-0.041	-0.033	33.990	0.002	0.002	0.000	0.000	0.000	0.000
229	A	231	VAL	0	0.072	0.013	34.491	0.003	0.003	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.030	0.029	30.000	0.001	0.001	0.000	0.000	0.000	0.000
231	A	233	MET	0	-0.036	-0.007	31.254	0.002	0.002	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.761	-0.830	33.028	-0.033	-0.033	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.774	-0.870	31.357	-0.053	-0.053	0.000	0.000	0.000	0.000
234	A	236	TRP	0	-0.039	-0.025	23.628	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	237	ILE	0	-0.029	-0.013	30.405	0.004	0.004	0.000	0.000	0.000	0.000
236	A	238	ASN	0	-0.010	0.011	33.363	0.005	0.005	0.000	0.000	0.000	0.000
237	A	239	VAL	0	-0.065	-0.042	27.282	0.004	0.004	0.000	0.000	0.000	0.000
238	A	240	TYR	0	0.010	-0.024	24.204	0.007	0.007	0.000	0.000	0.000	0.000
239	A	241	ASP	-1	-0.935	-0.940	30.374	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	242	GLY	0	-0.062	-0.038	32.961	0.003	0.003	0.000	0.000	0.000	0.000
241	A	243	ASP	-1	-0.854	-0.929	28.969	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.049	-0.029	24.200	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.023	0.029	27.656	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	246	THR	0	-0.060	-0.044	26.928	0.001	0.001	0.000	0.000	0.000	0.000
245	A	247	VAL	0	-0.035	-0.032	28.205	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	248	LEU	0	-0.045	-0.014	23.635	0.001	0.001	0.000	0.000	0.000	0.000
247	A	249	THR	0	-0.007	-0.034	28.298	0.003	0.003	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.697	-0.821	27.636	-0.123	-0.123	0.000	0.000	0.000	0.000
249	A	251	THR	0	-0.018	-0.001	27.527	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	252	TYR	0	0.017	-0.002	29.299	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	253	THR	0	0.025	0.024	32.110	0.006	0.006	0.000	0.000	0.000	0.000
252	A	254	THR	0	0.015	-0.037	32.663	0.004	0.004	0.000	0.000	0.000	0.000
253	A	255	ASP	-1	-0.878	-0.928	34.840	-0.063	-0.063	0.000	0.000	0.000	0.000
254	A	256	VAL	0	-0.014	0.003	36.582	0.005	0.005	0.000	0.000	0.000	0.000
255	A	257	PHE	0	0.015	0.014	32.913	0.004	0.004	0.000	0.000	0.000	0.000
256	A	258	MET	0	0.004	-0.003	35.645	0.006	0.006	0.000	0.000	0.000	0.000
257	A	259	ARG	1	0.929	0.976	39.046	0.062	0.062	0.000	0.000	0.000	0.000
258	A	260	ASN	0	-0.072	-0.045	39.247	0.005	0.005	0.000	0.000	0.000	0.000
259	A	261	PHE	0	-0.013	0.024	36.444	0.001	0.001	0.000	0.000	0.000	0.000
260	A	262	SER	0	0.050	0.015	39.697	0.003	0.003	0.000	0.000	0.000	0.000
261	A	263	LYS	1	0.959	0.957	41.032	0.025	0.025	0.000	0.000	0.000	0.000
262	A	264	LYS	1	0.868	0.915	40.064	0.033	0.033	0.000	0.000	0.000	0.000
263	A	265	HIS	1	0.824	0.891	36.885	0.046	0.046	0.000	0.000	0.000	0.000
264	A	266	ALA	0	0.033	0.033	37.440	0.000	0.000	0.000	0.000	0.000	0.000
265	A	267	MET	0	-0.057	-0.043	38.896	0.002	0.002	0.000	0.000	0.000	0.000
266	A	268	LEU	0	-0.004	0.005	36.094	0.002	0.002	0.000	0.000	0.000	0.000
267	A	269	PHE	0	0.037	0.022	30.521	0.002	0.002	0.000	0.000	0.000	0.000
268	A	270	THR	0	0.016	0.012	32.208	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	271	SER	0	0.004	0.002	30.410	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.009	0.009	31.173	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	273	ARG	1	0.852	0.898	20.766	0.135	0.135	0.000	0.000	0.000	0.000
272	A	274	HIS	0	-0.055	-0.016	28.309	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	275	ASP	-1	-0.782	-0.900	23.083	-0.153	-0.153	0.000	0.000	0.000	0.000
274	A	276	SER	0	-0.006	-0.008	25.385	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	277	GLY	0	0.038	0.029	27.948	0.008	0.008	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.816	-0.917	30.713	-0.072	-0.072	0.000	0.000	0.000	0.000
277	A	279	PRO	0	0.012	0.004	31.154	0.003	0.003	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.875	-0.939	33.024	-0.047	-0.047	0.000	0.000	0.000	0.000
279	A	281	ILE	0	-0.017	-0.015	36.475	0.003	0.003	0.000	0.000	0.000	0.000
280	A	282	PHE	0	-0.035	-0.017	31.749	0.003	0.003	0.000	0.000	0.000	0.000
281	A	283	ILE	0	0.009	-0.008	34.725	0.003	0.003	0.000	0.000	0.000	0.000
282	A	284	GLU	-1	-0.833	-0.879	37.118	-0.039	-0.039	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.800	0.892	36.707	0.072	0.072	0.000	0.000	0.000	0.000
284	A	286	ALA	0	0.025	0.010	36.291	0.002	0.002	0.000	0.000	0.000	0.000
285	A	287	VAL	0	-0.012	-0.008	38.421	0.003	0.003	0.000	0.000	0.000	0.000
286	A	288	ARG	1	0.979	0.997	41.271	0.048	0.048	0.000	0.000	0.000	0.000
287	A	289	ARG	1	0.869	0.932	40.599	0.045	0.045	0.000	0.000	0.000	0.000
288	A	290	TYR	0	0.019	-0.013	35.809	0.002	0.002	0.000	0.000	0.000	0.000
289	A	291	GLU	-1	-0.856	-0.918	42.564	-0.029	-0.029	0.000	0.000	0.000	0.000
290	A	292	GLU	-1	-0.931	-0.936	45.652	-0.039	-0.039	0.000	0.000	0.000	0.000
291	A	293	LEU	0	-0.079	-0.032	42.055	0.002	0.002	0.000	0.000	0.000	0.000
292	A	294	ARG	1	0.863	0.916	46.090	0.029	0.029	0.000	0.000	0.000	0.000
293	A	295	VAL	0	-0.070	-0.039	41.260	0.002	0.002	0.000	0.000	0.000	0.000
294	A	296	ASP	-1	-0.798	-0.914	44.042	-0.024	-0.024	0.000	0.000	0.000	0.000
295	A	297	PRO	0	0.023	0.011	40.388	0.000	0.000	0.000	0.000	0.000	0.000
296	A	298	LYS	1	0.968	0.991	39.464	0.022	0.022	0.000	0.000	0.000	0.000
297	A	299	ILE	0	-0.045	-0.020	39.839	0.001	0.001	0.000	0.000	0.000	0.000
298	A	300	LYS	1	0.815	0.922	36.407	0.031	0.031	0.000	0.000	0.000	0.000
299	A	301	TYR	0	0.011	-0.005	32.076	0.002	0.002	0.000	0.000	0.000	0.000
300	A	302	ILE	0	-0.002	0.004	30.683	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	303	ILE	0	-0.023	0.018	24.089	0.002	0.002	0.000	0.000	0.000	0.000
302	A	304	PHE	0	0.037	-0.002	27.264	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	305	SER	0	0.003	-0.029	21.892	0.005	0.005	0.000	0.000	0.000	0.000
304	A	306	ASP	-1	-0.877	-0.926	22.353	-0.150	-0.150	0.000	0.000	0.000	0.000
305	A	307	SER	0	-0.057	-0.028	21.312	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	308	LEU	0	-0.025	-0.002	22.377	0.010	0.010	0.000	0.000	0.000	0.000
307	A	309	THR	0	0.015	0.000	22.309	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	310	PRO	0	0.079	0.016	23.152	0.004	0.004	0.000	0.000	0.000	0.000
309	A	311	GLN	0	-0.027	-0.024	26.120	0.008	0.008	0.000	0.000	0.000	0.000
310	A	312	ARG	1	0.912	0.953	27.381	0.085	0.085	0.000	0.000	0.000	0.000
311	A	313	ALA	0	0.007	0.006	26.927	0.002	0.002	0.000	0.000	0.000	0.000
312	A	314	ILE	0	0.033	0.008	29.018	0.005	0.005	0.000	0.000	0.000	0.000
313	A	315	GLU	-1	-0.858	-0.914	32.012	-0.060	-0.060	0.000	0.000	0.000	0.000
314	A	316	ILE	0	0.029	0.014	29.414	0.002	0.002	0.000	0.000	0.000	0.000
315	A	317	GLN	0	-0.012	-0.003	32.546	0.001	0.001	0.000	0.000	0.000	0.000
316	A	318	LYS	1	0.882	0.942	34.200	0.039	0.039	0.000	0.000	0.000	0.000
317	A	319	LEU	0	0.000	0.012	35.672	0.002	0.002	0.000	0.000	0.000	0.000
318	A	320	CYS	0	-0.063	-0.017	34.974	0.000	0.000	0.000	0.000	0.000	0.000
319	A	321	ALA	0	0.024	0.014	37.629	0.003	0.003	0.000	0.000	0.000	0.000
320	A	322	GLY	0	-0.019	-0.009	39.930	0.000	0.000	0.000	0.000	0.000	0.000
321	A	323	ARG	1	0.783	0.865	40.280	0.041	0.041	0.000	0.000	0.000	0.000
322	A	324	ILE	0	-0.018	-0.012	36.001	0.000	0.000	0.000	0.000	0.000	0.000
323	A	325	LYS	1	0.849	0.950	34.884	0.020	0.020	0.000	0.000	0.000	0.000
324	A	326	ALA	0	0.003	-0.006	31.835	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	327	SER	0	-0.028	0.000	27.518	0.003	0.003	0.000	0.000	0.000	0.000
326	A	328	PHE	0	0.023	-0.013	25.407	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	329	GLY	0	0.049	0.019	21.717	0.006	0.006	0.000	0.000	0.000	0.000
328	A	330	ILE	0	-0.038	-0.024	19.935	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	331	GLY	0	0.066	0.022	16.678	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	332	THR	0	0.076	0.026	14.850	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	333	ASN	0	-0.030	-0.009	15.883	0.013	0.013	0.000	0.000	0.000	0.000
332	A	334	LEU	0	-0.013	-0.015	16.828	0.017	0.017	0.000	0.000	0.000	0.000
333	A	335	THR	0	-0.011	-0.023	11.490	0.018	0.018	0.000	0.000	0.000	0.000
334	A	336	ASN	0	-0.040	-0.022	11.552	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	337	ASP	-1	-0.821	-0.902	13.754	-0.114	-0.114	0.000	0.000	0.000	0.000
336	A	338	VAL	0	-0.012	0.006	12.627	0.028	0.028	0.000	0.000	0.000	0.000
337	A	339	GLY	0	0.068	0.055	16.090	0.017	0.017	0.000	0.000	0.000	0.000
338	A	340	GLY	0	0.032	0.000	17.337	-0.014	-0.014	0.000	0.000	0.000	0.000
339	A	341	GLY	0	-0.073	-0.037	18.789	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	342	VAL	0	0.005	0.019	12.998	-0.015	-0.015	0.000	0.000	0.000	0.000
341	A	343	GLU	-1	-0.918	-0.948	15.812	-0.251	-0.251	0.000	0.000	0.000	0.000
342	A	344	PRO	0	-0.028	-0.004	13.449	-0.042	-0.042	0.000	0.000	0.000	0.000
343	A	345	LEU	0	0.056	0.050	9.930	0.021	0.021	0.000	0.000	0.000	0.000
344	A	346	ASN	0	-0.019	-0.025	13.703	0.012	0.012	0.000	0.000	0.000	0.000
345	A	347	ILE	0	0.045	0.028	10.040	0.025	0.025	0.000	0.000	0.000	0.000
346	A	348	VAL	0	-0.045	-0.020	14.567	0.020	0.020	0.000	0.000	0.000	0.000
347	A	349	MET	0	0.073	0.045	13.639	-0.034	-0.034	0.000	0.000	0.000	0.000
348	A	350	LYS	1	0.801	0.890	15.827	0.318	0.318	0.000	0.000	0.000	0.000
349	A	351	LEU	0	0.026	0.036	19.294	-0.010	-0.010	0.000	0.000	0.000	0.000
350	A	352	TRP	0	0.012	-0.011	21.579	0.005	0.005	0.000	0.000	0.000	0.000
351	A	353	LYS	1	0.878	0.949	23.974	0.196	0.196	0.000	0.000	0.000	0.000
352	A	354	CYS	0	-0.066	-0.031	25.124	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	355	LYS	1	0.918	0.968	27.350	0.112	0.112	0.000	0.000	0.000	0.000
354	A	356	MET	0	0.025	0.011	29.273	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	357	THR	0	-0.046	-0.035	31.307	0.005	0.005	0.000	0.000	0.000	0.000
356	A	358	ALA	0	0.036	0.000	30.770	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	359	LYS	1	0.906	0.936	31.707	0.059	0.059	0.000	0.000	0.000	0.000
358	A	360	ASP	-1	-0.804	-0.839	33.327	-0.083	-0.083	0.000	0.000	0.000	0.000
359	A	361	ASP	-1	-0.851	-0.916	33.705	-0.089	-0.089	0.000	0.000	0.000	0.000
360	A	362	TRP	0	-0.105	-0.067	25.451	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	363	HIS	0	0.037	0.024	30.535	0.001	0.001	0.000	0.000	0.000	0.000
362	A	364	TYR	0	0.017	-0.005	28.143	-0.014	-0.014	0.000	0.000	0.000	0.000
363	A	365	CYS	0	-0.047	-0.006	26.047	0.008	0.008	0.000	0.000	0.000	0.000
364	A	366	VAL	0	0.012	0.005	27.593	-0.008	-0.008	0.000	0.000	0.000	0.000
365	A	367	LYS	1	0.781	0.883	24.603	0.153	0.153	0.000	0.000	0.000	0.000
366	A	368	LEU	0	-0.010	-0.003	28.062	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	369	SER	0	-0.027	0.000	27.660	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	370	ASP	-1	-0.757	-0.858	29.541	-0.083	-0.083	0.000	0.000	0.000	0.000
369	A	371	VAL	0	-0.062	-0.022	29.124	0.004	0.004	0.000	0.000	0.000	0.000
370	A	372	ASP	-1	-0.854	-0.925	31.740	-0.090	-0.090	0.000	0.000	0.000	0.000
371	A	373	GLY	0	-0.023	-0.009	33.218	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	374	LYS	1	0.870	0.937	27.082	0.133	0.133	0.000	0.000	0.000	0.000
373	A	375	HIS	0	-0.005	-0.004	28.924	0.007	0.007	0.000	0.000	0.000	0.000
374	A	376	THR	0	-0.030	-0.021	23.604	-0.013	-0.013	0.000	0.000	0.000	0.000
375	A	377	GLY	0	0.061	0.012	26.538	0.006	0.006	0.000	0.000	0.000	0.000
376	A	378	GLU	-1	-0.908	-0.954	27.388	-0.148	-0.148	0.000	0.000	0.000	0.000
377	A	379	PRO	0	0.021	-0.003	30.020	0.007	0.007	0.000	0.000	0.000	0.000
378	A	380	GLU	-1	-0.887	-0.937	32.798	-0.089	-0.089	0.000	0.000	0.000	0.000
379	A	381	GLU	-1	-0.844	-0.899	31.840	-0.098	-0.098	0.000	0.000	0.000	0.000
380	A	382	ILE	0	-0.022	-0.014	29.523	0.005	0.005	0.000	0.000	0.000	0.000
381	A	383	LEU	0	0.014	0.010	33.599	0.005	0.005	0.000	0.000	0.000	0.000
382	A	384	LEU	0	0.034	0.038	36.850	0.006	0.006	0.000	0.000	0.000	0.000
383	A	385	ALA	0	0.009	0.018	34.464	0.006	0.006	0.000	0.000	0.000	0.000
384	A	386	MET	0	-0.002	-0.008	35.851	0.004	0.004	0.000	0.000	0.000	0.000
385	A	387	ASN	0	-0.017	-0.005	38.192	0.005	0.005	0.000	0.000	0.000	0.000
386	A	388	THR	0	-0.074	-0.042	39.152	0.006	0.006	0.000	0.000	0.000	0.000
387	A	389	LEU	0	-0.110	-0.065	35.997	0.004	0.004	0.000	0.000	0.000	0.000
388	A	390	GLY	0	-0.048	-0.011	40.495	0.002	0.002	0.000	0.000	0.000	0.000
389	A	391	ILE	0	-0.045	-0.023	36.815	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ILE)