FMO DATABASE

FMODB ID: 39ZZL

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	389
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7245468.766451
FMO2-HF: Nuclear repulsion	7088326.169579
FMO2-HF: Total energy	-157142.596872
FMO2-MP2: Total energy	-157603.308312

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.
-36.887	-25.183	16.551	-9.487	-18.767	-0.075

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 : -0.042 / q_NPA : -0.016

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	0.932	0.954	3.638	-7.315	-4.998	0.001	-0.993	-1.325	0.007
4	A	6	SER	0	0.019	-0.003	6.120	-0.314	-0.314	0.000	0.000	0.000	0.000
5	A	7	ILE	0	0.024	0.018	8.457	-0.183	-0.183	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.006	-0.012	10.911	-0.141	-0.141	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.775	-0.877	5.306	-0.419	-0.419	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.022	-0.024	7.719	-0.194	-0.194	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.762	-0.866	10.216	-0.241	-0.241	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.030	0.016	13.477	0.015	0.015	0.000	0.000	0.000	0.000
11	A	13	TYR	0	-0.076	-0.062	15.661	0.012	0.012	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.760	0.887	13.230	0.263	0.263	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.051	0.024	13.774	0.004	0.004	0.000	0.000	0.000	0.000
14	A	16	THR	0	0.018	0.016	18.253	0.002	0.002	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.004	-0.008	20.254	0.008	0.008	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.030	0.028	19.801	0.000	0.000	0.000	0.000	0.000	0.000
17	A	19	TYR	0	0.014	0.000	20.694	0.008	0.008	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.029	0.016	23.560	0.004	0.004	0.000	0.000	0.000	0.000
19	A	21	TYR	0	-0.077	-0.066	21.185	0.008	0.008	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.002	0.000	23.838	0.003	0.003	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.869	0.950	25.742	0.020	0.020	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.035	-0.020	28.884	0.002	0.002	0.000	0.000	0.000	0.000
23	A	25	PHE	0	-0.072	-0.031	27.747	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.029	0.021	27.098	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.909	0.942	27.739	0.030	0.030	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.032	0.032	26.981	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	29	TYR	0	-0.033	-0.005	24.942	0.004	0.004	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.018	-0.005	23.249	0.005	0.005	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.796	-0.893	21.128	-0.230	-0.230	0.000	0.000	0.000	0.000
30	A	32	PHE	0	-0.018	-0.007	17.210	0.011	0.011	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.863	0.906	17.971	0.215	0.215	0.000	0.000	0.000	0.000
32	A	34	PHE	0	0.011	0.005	11.761	0.003	0.003	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.025	-0.026	15.696	0.044	0.044	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.702	-0.850	15.199	-0.444	-0.444	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.793	0.885	16.802	0.321	0.321	0.000	0.000	0.000	0.000
36	A	38	ASN	0	0.020	0.013	17.961	0.052	0.052	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.835	0.927	19.500	0.263	0.263	0.000	0.000	0.000	0.000
38	A	40	GLN	0	0.032	0.016	14.086	0.037	0.037	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.029	-0.001	17.569	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	42	PHE	0	-0.018	-0.013	11.199	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	43	THR	0	0.050	0.016	14.179	0.019	0.019	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.795	-0.926	13.935	-0.482	-0.482	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.928	-0.955	12.036	-0.460	-0.460	0.000	0.000	0.000	0.000
44	A	46	PHE	0	0.010	0.021	7.298	-0.112	-0.112	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.016	0.002	9.144	-0.186	-0.186	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.846	-0.927	10.486	-0.627	-0.627	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.008	0.003	6.146	-0.087	-0.087	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.014	0.004	5.992	-0.512	-0.512	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.751	0.865	7.049	0.353	0.353	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.010	0.002	8.246	0.149	0.149	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.852	-0.942	2.088	-19.821	-16.605	8.089	-5.089	-6.216	-0.067
52	A	54	ILE	0	-0.026	-0.020	5.062	0.528	0.556	-0.001	-0.001	-0.025	0.000
53	A	55	ARG	1	0.877	0.930	7.851	0.799	0.799	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.004	0.010	4.431	0.285	0.347	-0.001	-0.002	-0.059	0.000
55	A	57	MET	0	-0.014	-0.005	5.445	0.474	0.474	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.016	0.005	7.156	0.124	0.124	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.052	-0.026	8.739	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.077	-0.022	6.771	0.088	0.088	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.034	-0.031	10.229	-0.194	-0.194	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.017	0.010	13.790	0.077	0.077	0.000	0.000	0.000	0.000
61	A	63	THR	0	0.006	0.012	14.432	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.907	0.936	17.072	-0.295	-0.295	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.805	-0.908	18.644	0.292	0.292	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.843	-0.903	13.196	0.484	0.484	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.934	0.974	17.914	-0.203	-0.203	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.931	-0.975	20.683	0.171	0.171	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.017	0.009	17.654	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.021	-0.011	17.363	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	71	GLN	0	-0.049	-0.031	21.120	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.892	0.950	24.275	-0.146	-0.146	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.897	-0.952	21.664	0.063	0.063	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.104	-0.037	18.786	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.037	0.019	23.252	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	76	TYR	0	0.026	0.012	21.702	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.059	-0.022	20.233	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	78	PRO	0	0.027	0.008	24.845	0.011	0.011	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.051	0.004	25.953	0.004	0.004	0.000	0.000	0.000	0.000
78	A	80	ILE	0	0.033	0.024	26.497	0.007	0.007	0.000	0.000	0.000	0.000
79	A	81	TYR	0	0.030	0.006	19.457	0.001	0.001	0.000	0.000	0.000	0.000
80	A	82	ILE	0	0.012	0.008	21.893	0.008	0.008	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.906	-0.949	22.112	0.118	0.118	0.000	0.000	0.000	0.000
82	A	84	PHE	0	-0.077	-0.041	19.293	0.009	0.009	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.011	-0.026	16.796	0.006	0.006	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.898	-0.956	17.993	0.253	0.253	0.000	0.000	0.000	0.000
85	A	87	GLY	0	-0.027	0.000	19.218	0.032	0.032	0.000	0.000	0.000	0.000
86	A	88	PHE	0	-0.075	-0.023	13.899	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.904	0.951	14.144	-0.254	-0.254	0.000	0.000	0.000	0.000
88	A	90	PHE	0	0.001	0.000	10.831	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.807	-0.909	13.259	-0.070	-0.070	0.000	0.000	0.000	0.000
90	A	92	PRO	0	-0.027	-0.034	11.320	-0.052	-0.052	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.966	-0.956	13.421	-0.162	-0.162	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.857	-0.901	16.353	-0.168	-0.168	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.062	-0.039	12.282	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.019	0.000	15.290	0.015	0.015	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.013	-0.013	10.935	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.035	-0.020	14.197	0.056	0.056	0.000	0.000	0.000	0.000
97	A	99	ILE	0	0.019	0.031	14.530	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.815	-0.903	17.672	-0.271	-0.271	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.010	-0.014	20.873	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.067	-0.033	23.045	0.022	0.022	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.001	0.010	20.431	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	HIS	0	-0.054	-0.048	17.975	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.001	0.017	10.480	0.002	0.002	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.861	-0.927	15.131	-0.339	-0.339	0.000	0.000	0.000	0.000
105	A	107	ILE	0	0.040	-0.004	10.493	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.832	0.916	14.766	0.321	0.321	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.043	0.047	14.952	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	110	GLN	0	-0.066	-0.050	16.928	0.046	0.046	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.081	0.038	20.230	0.005	0.005	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.015	-0.003	21.966	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.008	0.004	21.210	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.022	-0.022	20.602	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.848	0.928	17.316	0.056	0.056	0.000	0.000	0.000	0.000
114	A	116	VAL	0	0.013	0.001	16.744	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.025	-0.023	16.115	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.023	-0.019	13.755	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	119	TRP	0	-0.002	-0.014	9.388	-0.063	-0.063	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.854	-0.896	10.642	-0.457	-0.457	0.000	0.000	0.000	0.000
119	A	121	THR	0	-0.025	-0.030	8.926	-0.085	-0.085	0.000	0.000	0.000	0.000
120	A	122	PRO	0	0.038	0.019	6.398	-0.122	-0.122	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.059	0.032	5.818	-0.372	-0.372	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.055	-0.029	7.316	-0.163	-0.163	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.002	0.004	5.127	-0.044	-0.044	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.005	0.002	2.372	-2.093	-0.359	1.192	-0.617	-2.309	0.002
125	A	127	ILE	0	-0.007	-0.003	3.605	-0.653	-0.067	0.030	-0.122	-0.495	-0.001
126	A	128	SER	0	-0.039	-0.040	6.202	0.179	0.179	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.808	-0.910	2.267	-4.825	-2.576	2.494	-1.435	-3.309	-0.013
128	A	130	LEU	0	-0.043	-0.034	2.249	-0.348	-0.195	2.596	-0.478	-2.271	-0.001
129	A	131	TYR	0	0.007	0.005	3.961	0.224	0.301	0.007	-0.012	-0.072	0.000
130	A	132	TYR	0	0.009	-0.018	7.272	0.141	0.141	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.928	0.977	2.395	-1.357	-0.453	2.143	-0.681	-2.365	-0.002
132	A	134	PHE	0	-0.047	-0.021	7.113	0.119	0.119	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.070	-0.031	8.798	0.086	0.086	0.000	0.000	0.000	0.000
134	A	136	GLY	0	-0.027	-0.010	10.652	0.058	0.058	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.051	-0.016	11.253	0.054	0.054	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.886	-0.954	11.027	-0.201	-0.201	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.081	-0.038	11.315	0.000	0.000	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.823	-0.914	14.188	-0.034	-0.034	0.000	0.000	0.000	0.000
139	A	141	TRP	0	0.017	-0.024	11.299	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.928	0.990	17.450	0.030	0.030	0.000	0.000	0.000	0.000
141	A	143	GLN	0	0.043	0.025	19.863	0.010	0.010	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.001	0.009	14.990	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.796	-0.871	18.129	0.034	0.034	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.913	-0.967	20.232	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.016	-0.009	20.274	0.004	0.004	0.000	0.000	0.000	0.000
146	A	148	THR	0	-0.040	-0.035	18.321	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.906	0.971	20.903	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.018	-0.003	23.843	0.003	0.003	0.000	0.000	0.000	0.000
149	A	151	LYS	1	0.743	0.866	19.727	0.135	0.135	0.000	0.000	0.000	0.000
150	A	152	GLY	0	0.041	0.017	23.937	0.001	0.001	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.881	-0.952	24.877	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.014	0.017	27.938	0.002	0.002	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.036	-0.012	25.081	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	ARG	1	0.919	0.969	28.396	0.007	0.007	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.975	-0.977	30.036	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	158	HIS	1	0.811	0.901	32.012	0.039	0.039	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.954	0.980	32.011	0.009	0.009	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.010	0.005	29.053	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	THR	0	0.015	-0.003	27.194	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	162	PHE	0	-0.020	-0.017	21.000	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	163	SER	0	0.025	0.030	20.365	0.016	0.016	0.000	0.000	0.000	0.000
162	A	164	ILE	0	0.034	0.024	15.064	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	165	PHE	0	-0.023	-0.028	15.934	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.008	-0.009	13.893	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	167	MET	0	0.025	0.072	6.654	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.861	0.931	8.861	0.256	0.256	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.827	0.921	9.361	0.334	0.334	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.817	0.912	3.594	0.670	0.845	0.001	-0.032	-0.143	0.000
169	A	171	PHE	0	0.021	0.026	8.149	-0.165	-0.165	0.000	0.000	0.000	0.000
170	A	172	SER	0	0.089	0.022	5.375	-0.142	-0.142	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.020	-0.003	3.853	0.120	0.323	0.000	-0.025	-0.178	0.000
172	A	174	GLU	-1	-0.910	-0.960	5.722	0.365	0.365	0.000	0.000	0.000	0.000
173	A	175	VAL	0	0.018	0.017	8.181	0.072	0.072	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.838	-0.924	9.093	-0.266	-0.266	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.839	-0.878	9.703	0.306	0.306	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.867	0.905	11.415	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	179	VAL	0	0.010	0.001	13.541	0.012	0.012	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.043	-0.044	13.635	0.002	0.002	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.953	-0.968	15.762	0.121	0.121	0.000	0.000	0.000	0.000
180	A	182	ILE	0	-0.025	-0.004	17.711	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.006	-0.018	18.195	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.855	0.924	20.173	-0.092	-0.092	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.059	-0.016	21.959	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	186	TYR	0	0.000	-0.013	23.374	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.000	0.003	24.111	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	188	GLY	0	-0.014	0.011	25.967	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.939	-0.985	27.034	0.008	0.008	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.102	-0.055	27.221	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	191	LEU	0	0.026	0.028	20.399	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	192	PHE	0	-0.061	-0.037	23.325	0.011	0.011	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.058	0.010	21.064	0.013	0.013	0.000	0.000	0.000	0.000
192	A	194	THR	0	0.005	0.004	14.679	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	195	SER	0	-0.016	-0.025	14.944	0.027	0.027	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.019	-0.008	8.729	0.083	0.083	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.024	-0.001	12.877	0.038	0.038	0.000	0.000	0.000	0.000
196	A	198	HIS	0	0.055	0.038	9.122	0.036	0.036	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.010	-0.005	10.137	0.047	0.047	0.000	0.000	0.000	0.000
198	A	200	ALA	0	-0.033	-0.010	13.244	0.006	0.006	0.000	0.000	0.000	0.000
199	A	201	HIS	0	0.004	0.010	15.323	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	202	LYS	1	0.843	0.898	11.937	-0.374	-0.374	0.000	0.000	0.000	0.000
201	A	203	HIS	0	-0.056	-0.036	13.882	0.004	0.004	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.003	0.025	18.265	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.082	-0.040	17.880	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.968	0.997	20.488	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	207	VAL	0	0.048	0.026	17.645	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.079	-0.067	18.901	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	209	GLY	0	0.043	0.009	18.999	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	210	THR	0	-0.032	0.000	20.793	0.009	0.009	0.000	0.000	0.000	0.000
209	A	211	HIS	0	0.038	0.035	21.614	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	212	PRO	0	0.020	0.015	19.990	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	213	HIS	0	-0.019	-0.043	22.094	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.716	-0.836	18.889	-0.191	-0.191	0.000	0.000	0.000	0.000
213	A	215	TRP	0	0.063	0.037	23.196	0.007	0.007	0.000	0.000	0.000	0.000
214	A	216	ILE	0	-0.025	-0.005	25.352	0.010	0.010	0.000	0.000	0.000	0.000
215	A	217	GLN	0	-0.019	-0.034	24.070	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	218	PHE	0	0.019	0.018	25.981	0.004	0.004	0.000	0.000	0.000	0.000
217	A	219	HIS	1	0.746	0.832	27.801	0.083	0.083	0.000	0.000	0.000	0.000
218	A	220	GLY	0	-0.008	-0.006	30.651	0.006	0.006	0.000	0.000	0.000	0.000
219	A	221	ALA	0	-0.023	-0.010	29.996	0.003	0.003	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.019	-0.003	30.732	0.004	0.004	0.000	0.000	0.000	0.000
221	A	223	TYR	0	-0.026	-0.031	33.042	0.006	0.006	0.000	0.000	0.000	0.000
222	A	224	GLY	0	0.036	0.042	35.231	0.005	0.005	0.000	0.000	0.000	0.000
223	A	225	TYR	0	-0.020	-0.096	32.596	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	LYS	1	0.926	0.964	36.528	0.057	0.057	0.000	0.000	0.000	0.000
225	A	227	MET	0	0.013	-0.002	38.247	0.002	0.002	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.021	0.046	32.682	0.002	0.002	0.000	0.000	0.000	0.000
227	A	229	ASN	0	0.056	0.005	32.433	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	230	TYR	0	-0.003	-0.001	34.000	0.003	0.003	0.000	0.000	0.000	0.000
229	A	231	VAL	0	0.061	0.010	34.411	0.003	0.003	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.025	0.032	30.034	0.002	0.002	0.000	0.000	0.000	0.000
231	A	233	MET	0	-0.052	-0.015	31.237	0.003	0.003	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.858	-0.913	33.010	-0.030	-0.030	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.769	-0.862	31.362	-0.048	-0.048	0.000	0.000	0.000	0.000
234	A	236	TRP	0	-0.036	-0.026	23.597	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	ILE	0	-0.019	-0.012	30.369	0.005	0.005	0.000	0.000	0.000	0.000
236	A	238	ASN	0	-0.027	-0.001	33.316	0.006	0.006	0.000	0.000	0.000	0.000
237	A	239	VAL	0	-0.057	-0.035	27.256	0.005	0.005	0.000	0.000	0.000	0.000
238	A	240	TYR	0	-0.007	-0.043	24.056	0.007	0.007	0.000	0.000	0.000	0.000
239	A	241	ASP	-1	-0.899	-0.923	30.307	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	242	GLY	0	-0.066	-0.037	32.871	0.002	0.002	0.000	0.000	0.000	0.000
241	A	243	ASP	-1	-0.900	-0.942	28.702	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.070	-0.043	24.297	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.039	0.031	27.595	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	246	THR	0	-0.065	-0.046	26.899	0.001	0.001	0.000	0.000	0.000	0.000
245	A	247	VAL	0	-0.026	-0.026	28.178	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	248	LEU	0	-0.050	-0.025	23.721	0.000	0.000	0.000	0.000	0.000	0.000
247	A	249	THR	0	-0.001	-0.021	28.302	0.003	0.003	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.763	-0.853	27.658	-0.130	-0.130	0.000	0.000	0.000	0.000
249	A	251	THR	0	0.002	0.007	27.664	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	252	TYR	0	0.024	0.005	29.338	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	253	THR	0	0.023	0.028	32.079	0.007	0.007	0.000	0.000	0.000	0.000
252	A	254	THR	0	0.018	-0.064	32.763	0.005	0.005	0.000	0.000	0.000	0.000
253	A	255	ASP	-1	-0.898	-0.957	34.872	-0.067	-0.067	0.000	0.000	0.000	0.000
254	A	256	VAL	0	-0.040	-0.017	36.607	0.006	0.006	0.000	0.000	0.000	0.000
255	A	257	PHE	0	-0.005	0.004	33.166	0.004	0.004	0.000	0.000	0.000	0.000
256	A	258	MET	0	0.008	-0.003	35.688	0.006	0.006	0.000	0.000	0.000	0.000
257	A	259	ARG	1	0.936	0.981	39.061	0.065	0.065	0.000	0.000	0.000	0.000
258	A	260	ASN	0	-0.074	-0.045	39.272	0.006	0.006	0.000	0.000	0.000	0.000
259	A	261	PHE	0	-0.006	0.023	36.217	0.002	0.002	0.000	0.000	0.000	0.000
260	A	262	SER	0	0.046	0.014	39.697	0.003	0.003	0.000	0.000	0.000	0.000
261	A	263	LYS	1	1.005	0.987	41.016	0.026	0.026	0.000	0.000	0.000	0.000
262	A	264	LYS	1	0.948	0.975	40.437	0.031	0.031	0.000	0.000	0.000	0.000
263	A	265	HIS	1	0.820	0.890	36.833	0.044	0.044	0.000	0.000	0.000	0.000
264	A	266	ALA	0	0.039	0.034	37.411	0.000	0.000	0.000	0.000	0.000	0.000
265	A	267	MET	0	-0.076	-0.048	38.865	0.001	0.001	0.000	0.000	0.000	0.000
266	A	268	LEU	0	-0.006	0.006	35.939	0.001	0.001	0.000	0.000	0.000	0.000
267	A	269	PHE	0	0.021	0.015	30.910	0.002	0.002	0.000	0.000	0.000	0.000
268	A	270	THR	0	0.023	0.013	32.210	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	271	SER	0	-0.002	-0.003	30.424	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.002	0.014	31.162	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	273	ARG	1	0.891	0.922	20.380	0.146	0.146	0.000	0.000	0.000	0.000
272	A	274	HIS	0	-0.064	-0.017	28.300	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	275	ASP	-1	-0.841	-0.957	23.197	-0.175	-0.175	0.000	0.000	0.000	0.000
274	A	276	SER	0	0.012	0.002	25.347	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	277	GLY	0	0.051	0.035	27.916	0.009	0.009	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.807	-0.922	30.686	-0.083	-0.083	0.000	0.000	0.000	0.000
277	A	279	PRO	0	0.011	0.003	31.052	0.004	0.004	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.901	-0.947	32.982	-0.056	-0.056	0.000	0.000	0.000	0.000
279	A	281	ILE	0	-0.007	-0.009	36.347	0.004	0.004	0.000	0.000	0.000	0.000
280	A	282	PHE	0	-0.054	-0.029	32.348	0.003	0.003	0.000	0.000	0.000	0.000
281	A	283	ILE	0	0.003	-0.010	34.862	0.004	0.004	0.000	0.000	0.000	0.000
282	A	284	GLU	-1	-0.799	-0.863	37.128	-0.046	-0.046	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.844	0.934	36.498	0.080	0.080	0.000	0.000	0.000	0.000
284	A	286	ALA	0	0.005	0.010	36.314	0.003	0.003	0.000	0.000	0.000	0.000
285	A	287	VAL	0	0.010	0.002	38.425	0.004	0.004	0.000	0.000	0.000	0.000
286	A	288	ARG	1	0.979	0.997	41.268	0.054	0.054	0.000	0.000	0.000	0.000
287	A	289	ARG	1	0.865	0.930	40.603	0.047	0.047	0.000	0.000	0.000	0.000
288	A	290	TYR	0	0.019	-0.013	35.852	0.003	0.003	0.000	0.000	0.000	0.000
289	A	291	GLU	-1	-0.876	-0.930	42.553	-0.032	-0.032	0.000	0.000	0.000	0.000
290	A	292	GLU	-1	-0.944	-0.963	45.644	-0.041	-0.041	0.000	0.000	0.000	0.000
291	A	293	LEU	0	-0.089	-0.038	42.039	0.002	0.002	0.000	0.000	0.000	0.000
292	A	294	ARG	1	0.840	0.915	46.077	0.031	0.031	0.000	0.000	0.000	0.000
293	A	295	VAL	0	-0.057	-0.027	41.223	0.002	0.002	0.000	0.000	0.000	0.000
294	A	296	ASP	-1	-0.816	-0.926	43.930	-0.027	-0.027	0.000	0.000	0.000	0.000
295	A	297	PRO	0	0.043	0.016	40.359	0.000	0.000	0.000	0.000	0.000	0.000
296	A	298	LYS	1	0.976	0.998	39.435	0.025	0.025	0.000	0.000	0.000	0.000
297	A	299	ILE	0	-0.085	-0.035	39.823	0.001	0.001	0.000	0.000	0.000	0.000
298	A	300	LYS	1	0.804	0.924	36.323	0.033	0.033	0.000	0.000	0.000	0.000
299	A	301	TYR	0	-0.012	-0.019	31.990	0.002	0.002	0.000	0.000	0.000	0.000
300	A	302	ILE	0	0.002	0.006	30.606	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	303	ILE	0	-0.038	0.021	24.246	0.001	0.001	0.000	0.000	0.000	0.000
302	A	304	PHE	0	0.047	-0.002	27.264	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	305	SER	0	-0.007	-0.024	21.900	0.004	0.004	0.000	0.000	0.000	0.000
304	A	306	ASP	-1	-0.901	-0.940	22.301	-0.171	-0.171	0.000	0.000	0.000	0.000
305	A	307	SER	0	-0.041	-0.014	21.294	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	308	LEU	0	-0.029	-0.005	22.356	0.010	0.010	0.000	0.000	0.000	0.000
307	A	309	THR	0	0.008	0.004	22.282	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	310	PRO	0	0.082	0.018	23.281	0.006	0.006	0.000	0.000	0.000	0.000
309	A	311	GLN	0	0.000	0.003	26.204	0.009	0.009	0.000	0.000	0.000	0.000
310	A	312	ARG	1	0.981	0.996	27.382	0.105	0.105	0.000	0.000	0.000	0.000
311	A	313	ALA	0	0.012	0.010	26.921	0.003	0.003	0.000	0.000	0.000	0.000
312	A	314	ILE	0	0.017	0.006	28.966	0.007	0.007	0.000	0.000	0.000	0.000
313	A	315	GLU	-1	-0.936	-0.985	32.072	-0.073	-0.073	0.000	0.000	0.000	0.000
314	A	316	ILE	0	0.024	0.015	29.330	0.003	0.003	0.000	0.000	0.000	0.000
315	A	317	GLN	0	-0.007	-0.007	32.541	0.001	0.001	0.000	0.000	0.000	0.000
316	A	318	LYS	1	0.874	0.935	34.189	0.050	0.050	0.000	0.000	0.000	0.000
317	A	319	LEU	0	0.014	0.017	35.354	0.003	0.003	0.000	0.000	0.000	0.000
318	A	320	CYS	0	-0.043	0.000	34.942	0.001	0.001	0.000	0.000	0.000	0.000
319	A	321	ALA	0	0.016	0.013	37.619	0.004	0.004	0.000	0.000	0.000	0.000
320	A	322	GLY	0	-0.027	-0.013	39.911	0.000	0.000	0.000	0.000	0.000	0.000
321	A	323	ARG	1	0.768	0.852	40.272	0.047	0.047	0.000	0.000	0.000	0.000
322	A	324	ILE	0	-0.013	-0.007	36.086	0.001	0.001	0.000	0.000	0.000	0.000
323	A	325	LYS	1	0.919	0.981	34.747	0.022	0.022	0.000	0.000	0.000	0.000
324	A	326	ALA	0	0.004	-0.007	31.747	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	327	SER	0	-0.030	0.001	27.505	0.003	0.003	0.000	0.000	0.000	0.000
326	A	328	PHE	0	0.024	-0.014	25.398	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	329	GLY	0	0.050	0.024	21.695	0.007	0.007	0.000	0.000	0.000	0.000
328	A	330	ILE	0	-0.023	-0.015	19.789	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	331	GLY	0	0.056	0.015	16.664	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	332	THR	0	0.079	0.027	14.821	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	333	ASN	0	-0.007	0.002	15.866	0.010	0.010	0.000	0.000	0.000	0.000
332	A	334	LEU	0	-0.013	-0.015	16.872	0.018	0.018	0.000	0.000	0.000	0.000
333	A	335	THR	0	-0.007	-0.021	11.561	0.016	0.016	0.000	0.000	0.000	0.000
334	A	336	ASN	0	-0.046	-0.022	11.531	-0.015	-0.015	0.000	0.000	0.000	0.000
335	A	337	ASP	-1	-0.829	-0.910	13.770	-0.152	-0.152	0.000	0.000	0.000	0.000
336	A	338	VAL	0	-0.008	0.009	12.720	0.032	0.032	0.000	0.000	0.000	0.000
337	A	339	GLY	0	0.057	0.046	16.046	0.019	0.019	0.000	0.000	0.000	0.000
338	A	340	GLY	0	0.035	0.001	17.332	-0.018	-0.018	0.000	0.000	0.000	0.000
339	A	341	GLY	0	-0.077	-0.039	18.819	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	342	VAL	0	0.011	0.025	13.045	-0.016	-0.016	0.000	0.000	0.000	0.000
341	A	343	GLU	-1	-0.907	-0.946	15.684	-0.299	-0.299	0.000	0.000	0.000	0.000
342	A	344	PRO	0	-0.045	-0.013	13.356	-0.050	-0.050	0.000	0.000	0.000	0.000
343	A	345	LEU	0	0.064	0.052	9.825	0.028	0.028	0.000	0.000	0.000	0.000
344	A	346	ASN	0	-0.019	-0.021	13.619	0.014	0.014	0.000	0.000	0.000	0.000
345	A	347	ILE	0	0.044	0.027	10.187	0.035	0.035	0.000	0.000	0.000	0.000
346	A	348	VAL	0	-0.071	-0.034	14.582	0.024	0.024	0.000	0.000	0.000	0.000
347	A	349	MET	0	0.069	0.037	13.471	-0.037	-0.037	0.000	0.000	0.000	0.000
348	A	350	LYS	1	0.895	0.954	15.815	0.317	0.317	0.000	0.000	0.000	0.000
349	A	351	LEU	0	0.026	0.031	19.268	-0.009	-0.009	0.000	0.000	0.000	0.000
350	A	352	TRP	0	0.001	-0.010	21.637	0.004	0.004	0.000	0.000	0.000	0.000
351	A	353	LYS	1	0.932	0.977	23.955	0.179	0.179	0.000	0.000	0.000	0.000
352	A	354	CYS	0	-0.062	-0.031	25.178	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	355	LYS	1	0.963	1.007	27.395	0.103	0.103	0.000	0.000	0.000	0.000
354	A	356	MET	0	0.018	0.011	29.297	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	357	THR	0	-0.043	-0.032	31.315	0.006	0.006	0.000	0.000	0.000	0.000
356	A	358	ALA	0	0.028	-0.011	30.615	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	359	LYS	1	0.891	0.931	31.551	0.048	0.048	0.000	0.000	0.000	0.000
358	A	360	ASP	-1	-0.791	-0.841	33.229	-0.077	-0.077	0.000	0.000	0.000	0.000
359	A	361	ASP	-1	-0.883	-0.945	33.564	-0.081	-0.081	0.000	0.000	0.000	0.000
360	A	362	TRP	0	-0.121	-0.066	25.348	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	363	HIS	0	0.044	0.033	30.614	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	364	TYR	0	0.015	-0.007	28.061	-0.014	-0.014	0.000	0.000	0.000	0.000
363	A	365	CYS	0	-0.043	-0.005	26.066	0.008	0.008	0.000	0.000	0.000	0.000
364	A	366	VAL	0	0.030	0.017	27.573	-0.010	-0.010	0.000	0.000	0.000	0.000
365	A	367	LYS	1	0.863	0.932	23.215	0.187	0.187	0.000	0.000	0.000	0.000
366	A	368	LEU	0	-0.020	-0.009	28.033	-0.005	-0.005	0.000	0.000	0.000	0.000
367	A	369	SER	0	-0.012	0.006	27.841	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	370	ASP	-1	-0.761	-0.847	29.513	-0.091	-0.091	0.000	0.000	0.000	0.000
369	A	371	VAL	0	-0.070	-0.027	29.050	0.004	0.004	0.000	0.000	0.000	0.000
370	A	372	ASP	-1	-0.853	-0.929	31.734	-0.099	-0.099	0.000	0.000	0.000	0.000
371	A	373	GLY	0	-0.018	-0.007	33.236	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	374	LYS	1	0.868	0.936	26.513	0.155	0.155	0.000	0.000	0.000	0.000
373	A	375	HIS	0	0.003	0.008	28.965	0.007	0.007	0.000	0.000	0.000	0.000
374	A	376	THR	0	-0.058	-0.037	23.690	-0.015	-0.015	0.000	0.000	0.000	0.000
375	A	377	GLY	0	0.070	0.012	26.581	0.007	0.007	0.000	0.000	0.000	0.000
376	A	378	GLU	-1	-0.912	-0.952	27.390	-0.149	-0.149	0.000	0.000	0.000	0.000
377	A	379	PRO	0	0.012	-0.006	29.802	0.007	0.007	0.000	0.000	0.000	0.000
378	A	380	GLU	-1	-0.880	-0.935	32.680	-0.091	-0.091	0.000	0.000	0.000	0.000
379	A	381	GLU	-1	-0.828	-0.867	31.860	-0.099	-0.099	0.000	0.000	0.000	0.000
380	A	382	ILE	0	-0.037	-0.023	29.630	0.005	0.005	0.000	0.000	0.000	0.000
381	A	383	LEU	0	0.005	0.007	33.593	0.005	0.005	0.000	0.000	0.000	0.000
382	A	384	LEU	0	0.048	0.045	36.796	0.006	0.006	0.000	0.000	0.000	0.000
383	A	385	ALA	0	-0.002	0.017	34.428	0.006	0.006	0.000	0.000	0.000	0.000
384	A	386	MET	0	-0.013	-0.011	35.922	0.004	0.004	0.000	0.000	0.000	0.000
385	A	387	ASN	0	-0.009	-0.004	38.173	0.004	0.004	0.000	0.000	0.000	0.000
386	A	388	THR	0	-0.081	-0.051	39.135	0.006	0.006	0.000	0.000	0.000	0.000
387	A	389	LEU	0	-0.120	-0.069	36.017	0.004	0.004	0.000	0.000	0.000	0.000
388	A	390	GLY	0	-0.041	-0.003	40.487	0.002	0.002	0.000	0.000	0.000	0.000
389	A	391	ILE	0	-0.049	-0.026	36.882	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)