FMO DATABASE

FMODB ID: R9J68

Calculation Name: 3H2G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H2G

Chain ID: A

ChEMBL ID:

UniProt ID: Q5H5J0

Base Structure: X-ray

Registration Date: 2023-09-20

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	385
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6443557.346559
FMO2-HF: Nuclear repulsion	6296885.09852
FMO2-HF: Total energy	-146672.248038
FMO2-MP2: Total energy	-147101.482333

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-2.901	0.848	2.004	-2.097	-3.655	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : -0.006

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	ARG	1	0.914	0.944	3.809	-0.007	1.650	-0.007	-0.766	-0.884	0.004
4	A	5	GLY	0	0.000	0.002	5.874	0.462	0.462	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.065	-0.036	2.676	-0.222	0.765	0.354	-0.338	-1.003	-0.001
6	A	7	LEU	0	-0.002	-0.006	4.960	-0.164	-0.118	-0.001	-0.001	-0.044	0.000
7	A	8	LEU	0	-0.065	-0.023	3.191	-0.261	0.174	0.032	-0.080	-0.387	0.000
8	A	9	THR	0	-0.047	-0.040	7.065	0.133	0.133	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.001	-0.012	10.876	-0.057	-0.057	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.027	-0.015	13.909	0.051	0.051	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.000	-0.011	17.598	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.028	0.002	20.898	0.012	0.012	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.028	0.015	23.520	0.012	0.012	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.035	-0.029	26.012	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	16	TYR	0	0.035	0.041	27.925	0.006	0.006	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.032	0.009	31.688	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.967	0.994	34.493	0.040	0.040	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.904	-0.960	35.957	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.019	-0.003	35.849	0.000	0.000	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.018	0.003	31.853	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.010	-0.004	36.109	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.024	-0.003	39.397	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	MET	0	-0.009	0.004	33.539	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.054	-0.008	36.361	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.058	-0.018	39.793	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.057	-0.019	41.350	0.001	0.001	0.000	0.000	0.000	0.000
27	A	37	PRO	0	0.026	-0.011	44.531	0.000	0.000	0.000	0.000	0.000	0.000
28	A	38	GLU	-1	-0.826	-0.879	37.542	-0.072	-0.072	0.000	0.000	0.000	0.000
29	A	39	GLN	0	-0.007	0.005	40.445	0.002	0.002	0.000	0.000	0.000	0.000
30	A	40	ALA	0	0.014	0.018	35.315	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	41	LYS	1	0.912	0.936	34.095	0.065	0.065	0.000	0.000	0.000	0.000
32	A	42	CYS	0	-0.210	-0.069	31.039	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	43	ASN	0	0.030	0.010	31.106	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	44	VAL	0	0.010	-0.005	26.805	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	45	ARG	1	0.928	0.983	22.255	0.058	0.058	0.000	0.000	0.000	0.000
36	A	46	VAL	0	0.035	0.012	22.528	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	47	ALA	0	-0.036	-0.020	18.393	0.014	0.014	0.000	0.000	0.000	0.000
38	A	48	GLU	-1	-0.786	-0.887	16.637	-0.163	-0.163	0.000	0.000	0.000	0.000
39	A	49	PHE	0	-0.048	-0.036	11.139	0.033	0.033	0.000	0.000	0.000	0.000
40	A	50	THR	0	0.024	0.038	9.085	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	51	TYR	0	-0.015	-0.019	6.652	0.146	0.146	0.000	0.000	0.000	0.000
42	A	52	ALA	0	0.020	0.018	2.428	-0.634	-0.324	1.626	-0.844	-1.092	0.002
43	A	53	THR	0	-0.050	-0.061	4.251	0.138	0.280	-0.001	-0.039	-0.102	0.000
44	A	54	ILE	0	-0.030	-0.021	6.444	-0.511	-0.511	0.000	0.000	0.000	0.000
45	A	55	GLY	0	0.020	0.001	8.924	0.181	0.181	0.000	0.000	0.000	0.000
46	A	56	VAL	0	-0.051	-0.047	11.435	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.938	-0.954	13.517	-0.327	-0.327	0.000	0.000	0.000	0.000
48	A	58	GLY	0	-0.076	-0.030	11.244	0.025	0.025	0.000	0.000	0.000	0.000
49	A	59	GLU	-1	-0.778	-0.875	8.889	-0.942	-0.942	0.000	0.000	0.000	0.000
50	A	60	PRO	0	-0.038	-0.022	4.015	-0.378	-0.206	0.001	-0.029	-0.143	0.000
51	A	61	ALA	0	0.031	0.019	5.697	0.503	0.503	0.000	0.000	0.000	0.000
52	A	62	THR	0	-0.010	-0.010	5.372	-0.436	-0.436	0.000	0.000	0.000	0.000
53	A	63	ALA	0	0.021	0.022	7.829	0.157	0.157	0.000	0.000	0.000	0.000
54	A	64	SER	0	0.000	-0.029	10.182	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	65	GLY	0	0.038	0.013	12.891	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	66	VAL	0	-0.038	-0.001	15.132	0.032	0.032	0.000	0.000	0.000	0.000
57	A	67	LEU	0	-0.005	-0.015	16.718	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	68	LEU	0	-0.021	0.001	19.175	0.020	0.020	0.000	0.000	0.000	0.000
59	A	69	ILE	0	-0.013	-0.024	19.931	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	70	PRO	0	0.002	0.022	23.960	0.008	0.008	0.000	0.000	0.000	0.000
61	A	71	GLY	0	0.074	0.025	27.102	0.003	0.003	0.000	0.000	0.000	0.000
62	A	72	GLY	0	0.008	-0.008	29.616	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	73	GLU	-1	-0.904	-0.947	33.239	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	74	ARG	1	0.912	0.965	36.371	0.037	0.037	0.000	0.000	0.000	0.000
65	A	76	SER	0	0.063	0.073	31.472	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	77	GLY	0	-0.004	0.018	28.717	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	78	PRO	0	-0.054	-0.048	27.204	0.005	0.005	0.000	0.000	0.000	0.000
68	A	79	TYR	0	-0.036	-0.062	25.301	0.001	0.001	0.000	0.000	0.000	0.000
69	A	80	PRO	0	-0.046	0.002	25.239	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	81	LEU	0	-0.003	-0.007	17.830	0.001	0.001	0.000	0.000	0.000	0.000
71	A	82	LEU	0	0.001	-0.002	22.516	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	83	GLY	0	-0.011	-0.003	19.776	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	84	TRP	0	0.000	-0.023	20.179	0.018	0.018	0.000	0.000	0.000	0.000
74	A	85	GLY	0	0.041	0.020	20.225	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	86	HIS	1	0.790	0.884	19.340	0.295	0.295	0.000	0.000	0.000	0.000
76	A	87	PRO	0	0.013	0.004	23.400	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	88	THR	0	0.070	0.059	24.717	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.833	-0.909	22.682	-0.165	-0.165	0.000	0.000	0.000	0.000
79	A	90	ALA	0	0.018	0.015	23.932	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	91	LEU	0	-0.018	0.014	24.520	0.002	0.002	0.000	0.000	0.000	0.000
81	A	92	ARG	1	0.920	0.956	19.158	0.228	0.228	0.000	0.000	0.000	0.000
82	A	93	ALA	0	-0.020	-0.031	19.694	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	94	GLN	0	-0.017	0.019	20.348	0.005	0.005	0.000	0.000	0.000	0.000
84	A	95	GLU	-1	-0.799	-0.902	17.712	-0.223	-0.223	0.000	0.000	0.000	0.000
85	A	96	GLN	0	-0.005	-0.017	19.049	0.040	0.040	0.000	0.000	0.000	0.000
86	A	97	ALA	0	0.001	-0.001	19.488	0.018	0.018	0.000	0.000	0.000	0.000
87	A	98	LYS	1	0.771	0.856	18.836	0.172	0.172	0.000	0.000	0.000	0.000
88	A	99	GLU	-1	-0.821	-0.894	23.306	-0.111	-0.111	0.000	0.000	0.000	0.000
89	A	100	ILE	0	0.017	0.007	23.983	0.012	0.012	0.000	0.000	0.000	0.000
90	A	101	ARG	1	0.832	0.917	24.424	0.104	0.104	0.000	0.000	0.000	0.000
91	A	102	ASP	-1	-0.903	-0.960	27.218	-0.091	-0.091	0.000	0.000	0.000	0.000
92	A	103	ALA	0	-0.001	0.010	29.326	0.008	0.008	0.000	0.000	0.000	0.000
93	A	104	LYS	1	0.886	0.935	30.686	0.062	0.062	0.000	0.000	0.000	0.000
94	A	105	GLY	0	-0.031	-0.022	29.914	0.005	0.005	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.928	-0.966	30.927	-0.084	-0.084	0.000	0.000	0.000	0.000
96	A	107	ASP	-1	-0.804	-0.919	27.841	-0.140	-0.140	0.000	0.000	0.000	0.000
97	A	108	PRO	0	-0.003	0.006	30.062	0.001	0.001	0.000	0.000	0.000	0.000
98	A	109	LEU	0	-0.010	-0.002	24.080	0.002	0.002	0.000	0.000	0.000	0.000
99	A	110	VAL	0	-0.017	-0.017	27.379	0.001	0.001	0.000	0.000	0.000	0.000
100	A	111	THR	0	0.042	-0.003	29.169	0.004	0.004	0.000	0.000	0.000	0.000
101	A	112	ARG	1	0.881	0.968	31.878	0.084	0.084	0.000	0.000	0.000	0.000
102	A	113	LEU	0	0.030	0.025	27.436	0.001	0.001	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.043	0.026	26.583	0.005	0.005	0.000	0.000	0.000	0.000
104	A	115	SER	0	-0.055	-0.038	28.268	0.007	0.007	0.000	0.000	0.000	0.000
105	A	116	GLN	0	0.006	-0.023	31.320	0.010	0.010	0.000	0.000	0.000	0.000
106	A	117	GLY	0	-0.010	-0.014	29.813	0.003	0.003	0.000	0.000	0.000	0.000
107	A	118	TYR	0	-0.057	-0.064	26.608	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	119	VAL	0	0.004	0.006	20.926	0.001	0.001	0.000	0.000	0.000	0.000
109	A	120	VAL	0	0.006	0.010	22.225	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	121	VAL	0	0.001	-0.004	15.664	0.001	0.001	0.000	0.000	0.000	0.000
111	A	122	GLY	0	0.049	0.037	18.120	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	123	SER	0	-0.010	-0.004	13.359	0.008	0.008	0.000	0.000	0.000	0.000
113	A	124	ASP	-1	-0.752	-0.873	15.308	-0.258	-0.258	0.000	0.000	0.000	0.000
114	A	125	TYR	0	-0.031	-0.013	15.384	0.027	0.027	0.000	0.000	0.000	0.000
115	A	126	LEU	0	0.019	0.014	11.148	0.003	0.003	0.000	0.000	0.000	0.000
116	A	127	GLY	0	0.020	0.000	14.249	0.056	0.056	0.000	0.000	0.000	0.000
117	A	128	LEU	0	-0.054	-0.016	16.147	0.052	0.052	0.000	0.000	0.000	0.000
118	A	129	GLY	0	0.037	0.033	15.774	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	130	LYS	1	0.853	0.909	12.953	0.216	0.216	0.000	0.000	0.000	0.000
120	A	131	SER	0	-0.049	-0.019	11.435	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	132	ASN	0	-0.012	0.000	7.617	0.033	0.033	0.000	0.000	0.000	0.000
122	A	133	TYR	0	-0.043	-0.025	11.233	0.041	0.041	0.000	0.000	0.000	0.000
123	A	134	ALA	0	0.014	-0.002	13.308	0.054	0.054	0.000	0.000	0.000	0.000
124	A	135	TYR	0	0.013	0.007	16.562	0.045	0.045	0.000	0.000	0.000	0.000
125	A	136	HIS	0	0.067	0.032	17.132	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	137	PRO	0	-0.014	0.000	16.506	0.037	0.037	0.000	0.000	0.000	0.000
127	A	138	TYR	0	-0.050	-0.045	19.754	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	139	LEU	0	-0.012	-0.010	22.936	0.011	0.011	0.000	0.000	0.000	0.000
129	A	140	HIS	0	0.060	0.079	17.739	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	141	SER	0	0.010	-0.025	20.008	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	142	ALA	0	-0.018	0.000	17.717	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	143	SER	0	0.050	-0.011	15.179	-0.043	-0.043	0.000	0.000	0.000	0.000
133	A	144	GLU	-1	-0.747	-0.844	15.349	-0.323	-0.323	0.000	0.000	0.000	0.000
134	A	145	ALA	0	0.032	0.026	16.982	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	146	SER	0	-0.023	-0.014	12.101	0.017	0.017	0.000	0.000	0.000	0.000
136	A	147	ALA	0	0.035	0.025	11.858	-0.089	-0.089	0.000	0.000	0.000	0.000
137	A	148	THR	0	0.030	0.004	12.799	0.004	0.004	0.000	0.000	0.000	0.000
138	A	149	ILE	0	-0.002	-0.005	12.527	0.019	0.019	0.000	0.000	0.000	0.000
139	A	150	ASP	-1	-0.757	-0.853	8.518	-1.286	-1.286	0.000	0.000	0.000	0.000
140	A	151	ALA	0	-0.008	0.012	10.047	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	152	MET	0	-0.024	-0.016	12.232	0.067	0.067	0.000	0.000	0.000	0.000
142	A	153	ARG	1	0.768	0.872	9.987	0.783	0.783	0.000	0.000	0.000	0.000
143	A	154	ALA	0	0.051	0.031	8.835	0.081	0.081	0.000	0.000	0.000	0.000
144	A	155	ALA	0	0.017	0.003	10.471	0.099	0.099	0.000	0.000	0.000	0.000
145	A	156	ARG	1	0.896	0.939	13.999	0.295	0.295	0.000	0.000	0.000	0.000
146	A	157	SER	0	0.015	0.026	10.622	0.060	0.060	0.000	0.000	0.000	0.000
147	A	158	VAL	0	-0.033	-0.012	12.753	0.055	0.055	0.000	0.000	0.000	0.000
148	A	159	LEU	0	-0.017	-0.026	14.693	0.033	0.033	0.000	0.000	0.000	0.000
149	A	160	GLN	0	-0.020	-0.011	14.464	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	161	HIS	0	-0.031	-0.004	15.218	0.023	0.023	0.000	0.000	0.000	0.000
151	A	162	LEU	0	-0.058	-0.030	17.226	0.012	0.012	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.920	0.968	19.873	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	164	THR	0	0.004	0.009	21.124	0.006	0.006	0.000	0.000	0.000	0.000
154	A	165	PRO	0	-0.011	0.005	22.333	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	166	LEU	0	0.049	0.026	19.354	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	167	SER	0	0.011	-0.011	23.887	0.004	0.004	0.000	0.000	0.000	0.000
157	A	168	GLY	0	0.000	0.007	23.054	0.007	0.007	0.000	0.000	0.000	0.000
158	A	169	LYS	1	0.873	0.949	23.708	0.079	0.079	0.000	0.000	0.000	0.000
159	A	170	VAL	0	-0.014	-0.005	20.441	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	171	MET	0	-0.044	-0.005	23.394	0.011	0.011	0.000	0.000	0.000	0.000
161	A	172	LEU	0	0.024	0.015	20.351	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	173	SER	0	-0.013	-0.016	23.963	0.020	0.020	0.000	0.000	0.000	0.000
163	A	174	GLY	0	0.052	0.020	24.086	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	175	TYR	0	0.019	0.017	25.782	0.009	0.009	0.000	0.000	0.000	0.000
165	A	176	SER	0	-0.005	-0.027	27.302	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	177	GLN	0	-0.011	-0.013	21.950	0.014	0.014	0.000	0.000	0.000	0.000
167	A	178	GLY	0	0.027	0.010	23.610	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	179	GLY	0	0.019	0.012	24.564	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	180	HIS	1	0.765	0.853	23.678	0.236	0.236	0.000	0.000	0.000	0.000
170	A	181	THR	0	0.036	0.011	19.758	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	182	ALA	0	-0.012	0.003	21.695	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	183	MET	0	0.007	0.020	23.492	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	184	ALA	0	0.005	0.005	21.637	0.001	0.001	0.000	0.000	0.000	0.000
174	A	185	THR	0	-0.015	-0.032	18.259	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	186	GLN	0	-0.047	-0.025	20.390	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.917	0.969	23.097	0.240	0.240	0.000	0.000	0.000	0.000
177	A	188	GLU	-1	-0.904	-0.949	17.316	-0.381	-0.381	0.000	0.000	0.000	0.000
178	A	189	ILE	0	-0.013	-0.018	18.455	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	190	GLU	-1	-0.771	-0.880	20.481	-0.152	-0.152	0.000	0.000	0.000	0.000
180	A	191	ALA	0	-0.038	-0.007	22.461	0.016	0.016	0.000	0.000	0.000	0.000
181	A	192	HIS	0	-0.026	-0.007	18.815	0.026	0.026	0.000	0.000	0.000	0.000
182	A	193	LEU	0	-0.068	-0.032	15.409	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	194	SER	0	0.058	0.029	19.180	0.003	0.003	0.000	0.000	0.000	0.000
184	A	195	LYS	1	0.939	0.973	20.321	0.115	0.115	0.000	0.000	0.000	0.000
185	A	196	GLU	-1	-0.836	-0.888	13.718	-0.438	-0.438	0.000	0.000	0.000	0.000
186	A	197	PHE	0	-0.014	-0.016	14.320	0.013	0.013	0.000	0.000	0.000	0.000
187	A	198	HIS	0	0.036	0.026	20.143	0.001	0.001	0.000	0.000	0.000	0.000
188	A	199	LEU	0	0.004	0.002	22.938	0.005	0.005	0.000	0.000	0.000	0.000
189	A	200	VAL	0	-0.038	-0.014	24.880	0.012	0.012	0.000	0.000	0.000	0.000
190	A	201	ALA	0	0.024	-0.010	27.303	0.011	0.011	0.000	0.000	0.000	0.000
191	A	202	SER	0	-0.012	0.002	26.878	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	203	ALA	0	0.034	0.005	27.870	0.011	0.011	0.000	0.000	0.000	0.000
193	A	204	PRO	0	-0.042	-0.002	27.478	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	205	ILE	0	0.001	-0.007	28.984	0.011	0.011	0.000	0.000	0.000	0.000
195	A	206	SER	0	0.011	-0.032	30.433	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	207	GLY	0	0.035	0.024	29.638	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	208	PRO	0	-0.023	-0.005	28.868	0.007	0.007	0.000	0.000	0.000	0.000
198	A	209	TYR	0	0.039	-0.007	29.042	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	210	ALA	0	-0.003	0.015	30.913	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.018	0.019	27.721	0.008	0.008	0.000	0.000	0.000	0.000
201	A	212	GLU	-1	-0.798	-0.910	31.765	-0.116	-0.116	0.000	0.000	0.000	0.000
202	A	213	GLN	0	-0.073	-0.059	33.921	0.005	0.005	0.000	0.000	0.000	0.000
203	A	214	THR	0	0.000	0.002	34.170	0.007	0.007	0.000	0.000	0.000	0.000
204	A	215	PHE	0	-0.014	-0.016	31.198	0.004	0.004	0.000	0.000	0.000	0.000
205	A	216	LEU	0	-0.044	-0.014	36.249	0.006	0.006	0.000	0.000	0.000	0.000
206	A	217	ASP	-1	-0.804	-0.888	39.352	-0.088	-0.088	0.000	0.000	0.000	0.000
207	A	218	SER	0	0.002	0.006	38.597	0.006	0.006	0.000	0.000	0.000	0.000
208	A	219	TRP	0	-0.041	0.002	35.826	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	220	SER	0	-0.036	-0.016	40.742	0.002	0.002	0.000	0.000	0.000	0.000
210	A	221	GLY	0	0.037	0.014	42.048	0.003	0.003	0.000	0.000	0.000	0.000
211	A	222	SER	0	-0.060	-0.016	43.071	0.001	0.001	0.000	0.000	0.000	0.000
212	A	223	ASN	0	0.000	-0.017	40.619	0.002	0.002	0.000	0.000	0.000	0.000
213	A	224	ALA	0	-0.020	-0.027	44.132	0.002	0.002	0.000	0.000	0.000	0.000
214	A	225	VAL	0	-0.057	-0.006	42.458	0.003	0.003	0.000	0.000	0.000	0.000
215	A	226	GLY	0	0.072	0.015	44.459	0.003	0.003	0.000	0.000	0.000	0.000
216	A	227	GLU	-1	-0.867	-0.916	43.270	-0.075	-0.075	0.000	0.000	0.000	0.000
217	A	228	ASN	0	-0.007	0.004	37.100	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	229	THR	0	-0.016	-0.037	39.892	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	230	PHE	0	-0.024	-0.008	35.269	0.000	0.000	0.000	0.000	0.000	0.000
220	A	231	GLY	0	0.019	-0.003	35.402	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	232	ILE	0	0.011	0.017	35.674	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	233	LEU	0	-0.004	0.018	32.904	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	234	LEU	0	0.007	-0.003	30.466	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	235	GLY	0	0.026	0.007	30.802	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	236	SER	0	0.001	-0.012	31.637	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	237	TYR	0	-0.041	-0.028	23.393	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	238	ALA	0	0.000	-0.004	26.789	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	239	ILE	0	0.006	0.008	27.393	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	240	VAL	0	0.027	0.017	25.188	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	241	ALA	0	-0.018	-0.004	22.967	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	242	MET	0	-0.037	-0.008	22.965	-0.024	-0.024	0.000	0.000	0.000	0.000
232	A	243	GLN	0	0.101	0.083	24.694	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	244	HIS	0	-0.023	-0.008	20.534	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	245	THR	0	-0.047	-0.034	19.382	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	246	TYR	0	0.001	-0.009	20.611	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	247	LYS	1	0.827	0.918	19.483	0.276	0.276	0.000	0.000	0.000	0.000
237	A	248	ASN	0	-0.069	-0.046	24.804	0.009	0.009	0.000	0.000	0.000	0.000
238	A	249	ILE	0	-0.027	-0.005	28.159	0.011	0.011	0.000	0.000	0.000	0.000
239	A	250	TYR	0	-0.126	-0.098	28.368	0.010	0.010	0.000	0.000	0.000	0.000
240	A	251	LEU	0	-0.043	-0.008	29.476	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	252	GLU	-1	-0.919	-0.971	30.351	-0.083	-0.083	0.000	0.000	0.000	0.000
242	A	253	PRO	0	0.045	0.017	30.428	0.002	0.002	0.000	0.000	0.000	0.000
243	A	254	GLY	0	0.019	0.014	32.937	0.002	0.002	0.000	0.000	0.000	0.000
244	A	255	GLN	0	0.045	0.025	34.189	0.003	0.003	0.000	0.000	0.000	0.000
245	A	256	VAL	0	-0.011	-0.002	33.508	0.002	0.002	0.000	0.000	0.000	0.000
246	A	257	PHE	0	-0.033	-0.020	32.037	0.002	0.002	0.000	0.000	0.000	0.000
247	A	258	GLN	0	-0.027	-0.016	37.342	0.004	0.004	0.000	0.000	0.000	0.000
248	A	259	ASP	-1	-0.922	-0.944	39.263	-0.068	-0.068	0.000	0.000	0.000	0.000
249	A	260	PRO	0	-0.002	-0.017	39.917	0.001	0.001	0.000	0.000	0.000	0.000
250	A	261	TRP	0	0.041	-0.008	37.002	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	262	ALA	0	-0.008	0.006	34.935	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	263	ALA	0	-0.009	-0.007	33.456	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	264	LYS	1	0.877	0.947	32.929	0.086	0.086	0.000	0.000	0.000	0.000
254	A	265	VAL	0	0.024	0.013	30.630	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	266	GLU	-1	-0.838	-0.915	26.798	-0.155	-0.155	0.000	0.000	0.000	0.000
256	A	267	PRO	0	-0.059	-0.036	26.344	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	268	LEU	0	-0.025	-0.008	26.840	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	269	PHE	0	-0.048	0.008	25.969	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	270	PRO	0	-0.008	-0.002	20.714	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	271	GLY	0	0.028	-0.008	23.985	0.002	0.002	0.000	0.000	0.000	0.000
261	A	272	LYS	1	0.890	0.927	23.596	0.129	0.129	0.000	0.000	0.000	0.000
262	A	273	GLN	0	0.014	0.010	27.207	0.005	0.005	0.000	0.000	0.000	0.000
263	A	274	SER	0	0.071	0.048	28.288	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	275	LEU	0	0.057	-0.002	29.070	0.005	0.005	0.000	0.000	0.000	0.000
265	A	276	THR	0	-0.004	0.002	31.477	0.004	0.004	0.000	0.000	0.000	0.000
266	A	277	ASP	-1	-0.846	-0.906	32.733	-0.087	-0.087	0.000	0.000	0.000	0.000
267	A	278	MET	0	-0.043	-0.037	29.528	0.006	0.006	0.000	0.000	0.000	0.000
268	A	279	PHE	0	-0.019	-0.014	34.975	0.004	0.004	0.000	0.000	0.000	0.000
269	A	280	LEU	0	-0.027	0.000	37.462	0.004	0.004	0.000	0.000	0.000	0.000
270	A	281	ASN	0	-0.073	-0.053	37.077	0.008	0.008	0.000	0.000	0.000	0.000
271	A	282	ASP	-1	-0.913	-0.934	39.846	-0.068	-0.068	0.000	0.000	0.000	0.000
272	A	283	THR	0	-0.050	-0.010	34.571	0.001	0.001	0.000	0.000	0.000	0.000
273	A	284	LEU	0	-0.039	-0.034	33.572	0.000	0.000	0.000	0.000	0.000	0.000
274	A	285	PRO	0	-0.001	0.006	38.028	0.002	0.002	0.000	0.000	0.000	0.000
275	A	286	SER	0	0.040	-0.020	40.180	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	287	ILE	0	0.027	0.003	40.065	0.000	0.000	0.000	0.000	0.000	0.000
277	A	288	ASP	-1	-0.785	-0.850	42.540	-0.065	-0.065	0.000	0.000	0.000	0.000
278	A	289	LYS	1	0.840	0.924	44.320	0.066	0.066	0.000	0.000	0.000	0.000
279	A	290	VAL	0	0.087	0.049	40.590	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	291	LYS	1	0.915	0.949	42.474	0.060	0.060	0.000	0.000	0.000	0.000
281	A	292	SER	0	-0.080	-0.038	44.612	0.002	0.002	0.000	0.000	0.000	0.000
282	A	293	TYR	0	-0.013	-0.013	34.429	0.001	0.001	0.000	0.000	0.000	0.000
283	A	294	PHE	0	0.031	0.010	35.229	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	295	GLN	0	0.009	0.012	39.467	0.008	0.008	0.000	0.000	0.000	0.000
285	A	296	PRO	0	0.026	-0.001	41.415	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	297	GLY	0	-0.001	0.005	43.099	0.000	0.000	0.000	0.000	0.000	0.000
287	A	298	PHE	0	0.065	0.024	34.565	0.000	0.000	0.000	0.000	0.000	0.000
288	A	299	TYR	0	-0.052	-0.039	39.889	0.000	0.000	0.000	0.000	0.000	0.000
289	A	300	SER	0	-0.009	0.002	41.503	0.000	0.000	0.000	0.000	0.000	0.000
290	A	301	ASP	-1	-0.778	-0.883	39.499	-0.087	-0.087	0.000	0.000	0.000	0.000
291	A	302	PHE	0	-0.005	0.009	34.455	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	303	PRO	0	-0.007	-0.020	39.206	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	304	SER	0	-0.073	-0.038	41.645	0.002	0.002	0.000	0.000	0.000	0.000
294	A	305	ASN	0	0.000	0.006	40.505	0.002	0.002	0.000	0.000	0.000	0.000
295	A	306	PRO	0	0.006	-0.004	38.418	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	307	ALA	0	-0.002	0.015	36.681	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	308	ASN	0	-0.021	-0.017	35.238	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	309	PRO	0	0.058	0.017	31.493	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	310	PHE	0	0.042	0.029	29.380	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	311	ARG	1	0.847	0.924	31.088	0.092	0.092	0.000	0.000	0.000	0.000
301	A	312	GLN	0	-0.041	-0.042	31.188	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	313	ASP	-1	-0.796	-0.900	26.939	-0.188	-0.188	0.000	0.000	0.000	0.000
303	A	314	LEU	0	-0.043	-0.022	27.549	-0.015	-0.015	0.000	0.000	0.000	0.000
304	A	315	ALA	0	0.016	0.013	29.538	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	316	ARG	1	0.884	0.953	25.071	0.186	0.186	0.000	0.000	0.000	0.000
306	A	317	ASN	0	-0.055	-0.026	23.752	-0.039	-0.039	0.000	0.000	0.000	0.000
307	A	318	ASN	0	0.049	0.044	26.637	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	319	LEU	0	-0.074	-0.045	24.737	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	320	LEU	0	0.036	0.005	28.795	0.005	0.005	0.000	0.000	0.000	0.000
310	A	321	GLU	-1	-0.965	-0.990	31.423	-0.124	-0.124	0.000	0.000	0.000	0.000
311	A	322	TRP	0	-0.050	-0.035	27.317	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	323	ALA	0	0.032	0.006	30.868	0.007	0.007	0.000	0.000	0.000	0.000
313	A	324	PRO	0	-0.051	-0.002	29.596	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	325	GLN	0	0.040	0.016	29.068	0.011	0.011	0.000	0.000	0.000	0.000
315	A	326	THR	0	-0.058	-0.036	27.246	0.008	0.008	0.000	0.000	0.000	0.000
316	A	327	PRO	0	-0.022	0.017	29.846	0.000	0.000	0.000	0.000	0.000	0.000
317	A	328	THR	0	0.015	-0.029	30.201	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	329	LEU	0	-0.055	-0.015	32.031	0.008	0.008	0.000	0.000	0.000	0.000
319	A	330	LEU	0	-0.014	0.002	31.636	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	331	CYS	0	-0.001	0.001	33.450	0.013	0.013	0.000	0.000	0.000	0.000
321	A	332	GLY	0	0.049	0.014	34.437	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	333	SER	0	0.052	0.037	36.861	0.005	0.005	0.000	0.000	0.000	0.000
323	A	334	SER	0	-0.059	-0.039	40.179	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	335	ASN	0	0.013	0.019	42.578	0.001	0.001	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.781	-0.882	36.587	-0.107	-0.107	0.000	0.000	0.000	0.000
326	A	337	ALA	0	0.037	0.016	40.181	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	338	THR	0	-0.033	-0.004	34.540	0.000	0.000	0.000	0.000	0.000	0.000
328	A	339	VAL	0	-0.070	-0.039	32.509	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	340	PRO	0	0.033	0.032	35.855	0.002	0.002	0.000	0.000	0.000	0.000
330	A	341	LEU	0	0.058	0.030	37.488	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	342	LYS	1	0.902	0.944	38.805	0.090	0.090	0.000	0.000	0.000	0.000
332	A	343	ASN	0	-0.021	-0.016	34.161	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	344	ALA	0	0.034	0.013	35.235	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	345	GLN	0	0.014	0.007	36.214	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	346	THR	0	-0.015	-0.012	36.822	0.003	0.003	0.000	0.000	0.000	0.000
336	A	347	ALA	0	0.000	-0.005	33.450	0.000	0.000	0.000	0.000	0.000	0.000
337	A	348	ILE	0	0.003	0.003	35.323	0.000	0.000	0.000	0.000	0.000	0.000
338	A	349	ALA	0	0.016	0.019	37.366	0.002	0.002	0.000	0.000	0.000	0.000
339	A	350	SER	0	-0.024	-0.020	35.643	0.003	0.003	0.000	0.000	0.000	0.000
340	A	351	PHE	0	-0.011	-0.021	31.154	0.000	0.000	0.000	0.000	0.000	0.000
341	A	352	GLN	0	-0.002	0.001	35.859	0.003	0.003	0.000	0.000	0.000	0.000
342	A	353	GLN	0	-0.044	0.000	39.314	0.005	0.005	0.000	0.000	0.000	0.000
343	A	354	ARG	1	0.875	0.942	33.778	0.121	0.121	0.000	0.000	0.000	0.000
344	A	355	GLY	0	0.007	0.009	36.577	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	356	SER	0	-0.042	-0.020	33.887	0.003	0.003	0.000	0.000	0.000	0.000
346	A	357	ASN	0	0.001	-0.023	36.607	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	358	GLN	0	-0.051	-0.019	33.639	0.002	0.002	0.000	0.000	0.000	0.000
348	A	359	VAL	0	-0.009	0.010	33.066	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	360	ALA	0	0.003	0.013	35.518	0.006	0.006	0.000	0.000	0.000	0.000
350	A	361	LEU	0	-0.015	-0.022	36.463	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	362	VAL	0	-0.038	-0.014	37.130	0.005	0.005	0.000	0.000	0.000	0.000
352	A	363	ASP	-1	-0.784	-0.894	38.823	-0.083	-0.083	0.000	0.000	0.000	0.000
353	A	364	THR	0	-0.040	-0.039	38.711	0.003	0.003	0.000	0.000	0.000	0.000
354	A	365	GLY	0	-0.018	-0.008	41.528	0.001	0.001	0.000	0.000	0.000	0.000
355	A	366	THR	0	-0.042	-0.069	43.787	0.001	0.001	0.000	0.000	0.000	0.000
356	A	367	GLY	0	-0.023	0.000	47.116	0.003	0.003	0.000	0.000	0.000	0.000
357	A	368	ASN	0	-0.025	-0.009	48.996	0.002	0.002	0.000	0.000	0.000	0.000
358	A	369	ALA	0	0.050	0.009	49.215	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	370	SER	0	-0.049	-0.023	49.570	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	371	ASP	-1	-0.844	-0.887	46.597	-0.059	-0.059	0.000	0.000	0.000	0.000
361	A	372	ASN	0	-0.050	-0.014	45.151	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	373	SER	0	0.028	0.004	43.550	0.001	0.001	0.000	0.000	0.000	0.000
363	A	374	ALA	0	0.039	0.039	39.326	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	375	PHE	0	0.027	-0.028	38.602	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	376	ALA	0	0.018	0.018	39.445	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	377	HIS	0	-0.048	-0.009	32.750	-0.010	-0.010	0.000	0.000	0.000	0.000
367	A	378	MET	0	-0.020	-0.004	34.134	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	379	LEU	0	0.012	0.028	35.433	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	380	THR	0	-0.016	-0.017	34.849	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	381	LYS	1	0.950	0.992	28.422	0.133	0.133	0.000	0.000	0.000	0.000
371	A	382	GLU	-1	-0.833	-0.931	32.814	-0.089	-0.089	0.000	0.000	0.000	0.000
372	A	383	SER	0	0.029	0.017	34.607	0.003	0.003	0.000	0.000	0.000	0.000
373	A	385	ILE	0	-0.025	0.005	29.658	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	386	VAL	0	-0.003	-0.005	32.787	0.000	0.000	0.000	0.000	0.000	0.000
375	A	387	VAL	0	0.045	0.029	35.902	0.001	0.001	0.000	0.000	0.000	0.000
376	A	388	VAL	0	-0.020	-0.019	31.656	0.002	0.002	0.000	0.000	0.000	0.000
377	A	389	ARG	1	0.729	0.832	32.585	0.081	0.081	0.000	0.000	0.000	0.000
378	A	390	ASP	-1	-0.815	-0.892	33.730	-0.074	-0.074	0.000	0.000	0.000	0.000
379	A	391	GLN	0	-0.081	-0.057	37.226	0.006	0.006	0.000	0.000	0.000	0.000
380	A	392	LEU	0	-0.055	-0.023	31.710	0.002	0.002	0.000	0.000	0.000	0.000
381	A	393	LEU	0	0.013	-0.001	29.011	0.001	0.001	0.000	0.000	0.000	0.000
382	A	394	ASP	-1	-0.810	-0.904	32.029	-0.082	-0.082	0.000	0.000	0.000	0.000
383	A	395	LYS	1	0.864	0.930	34.414	0.075	0.075	0.000	0.000	0.000	0.000
384	A	396	GLN	0	-0.009	0.015	31.206	0.009	0.009	0.000	0.000	0.000	0.000
385	A	397	ARG	1	0.833	0.936	30.514	0.077	0.077	0.000	0.000	0.000	0.000

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