FMO DATABASE

FMODB ID: K23G3

Calculation Name: 2R3V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R3V

Chain ID: A

ChEMBL ID:

UniProt ID: Q03426

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	394
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6276291.576128
FMO2-HF: Nuclear repulsion	6128129.928456
FMO2-HF: Total energy	-148161.647672
FMO2-MP2: Total energy	-148594.564729

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:LEU)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.805	-0.324	0.625	-2.153	-2.953	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / 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	4	GLU	-1	-0.917	-0.940	3.812	-0.371	2.212	-0.035	-1.343	-1.205	0.001
4	A	5	VAL	0	-0.062	-0.022	6.852	0.151	0.151	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.004	-0.012	7.729	0.210	0.210	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.022	0.025	9.425	-0.198	-0.198	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.017	0.012	11.106	0.059	0.059	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.006	-0.024	13.457	-0.083	-0.083	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.002	0.003	16.550	0.038	0.038	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.046	0.010	19.592	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.114	0.073	22.859	0.013	0.013	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.833	0.936	26.393	-0.084	-0.084	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.005	-0.017	29.234	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.051	-0.019	32.611	0.004	0.004	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.068	0.032	34.462	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	17	HIS	1	0.912	0.923	36.394	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.088	0.050	38.812	0.005	0.005	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.865	-0.932	39.654	0.043	0.043	0.000	0.000	0.000	0.000
19	A	20	HIS	0	0.005	-0.009	41.472	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.017	0.014	44.149	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.072	0.049	39.730	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.074	-0.032	42.961	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	HIS	0	-0.104	-0.073	44.713	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.027	0.018	45.310	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.858	0.946	44.596	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.037	0.024	39.066	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.009	0.020	37.701	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.035	-0.015	34.988	0.004	0.004	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.039	-0.007	31.760	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.041	0.023	29.603	0.005	0.005	0.000	0.000	0.000	0.000
31	A	32	SER	0	0.028	0.003	24.460	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.042	0.002	26.645	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.017	0.000	21.564	0.028	0.028	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.045	-0.014	24.129	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.859	0.907	17.403	-0.139	-0.139	0.000	0.000	0.000	0.000
36	A	37	THR	0	0.018	0.013	20.738	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.024	-0.005	15.772	0.028	0.028	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.012	-0.002	15.673	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.916	0.954	13.669	0.142	0.142	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.007	0.002	12.043	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	42	GLN	0	0.025	0.006	12.103	0.087	0.087	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.003	0.004	11.095	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	44	HIS	0	0.031	0.015	14.006	-0.053	-0.053	0.000	0.000	0.000	0.000
44	A	45	SER	0	0.024	0.003	16.848	0.011	0.011	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.020	-0.013	18.831	0.004	0.004	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.079	0.024	21.438	0.015	0.015	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.812	0.873	22.232	-0.071	-0.071	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.031	0.042	21.369	0.006	0.006	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.871	-0.948	21.712	0.075	0.075	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.017	0.023	21.896	0.010	0.010	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.007	-0.015	22.642	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.029	0.008	23.165	0.009	0.009	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.030	0.007	23.605	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.019	-0.005	26.060	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.077	-0.030	28.143	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.015	0.012	29.442	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.030	-0.002	28.852	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.952	0.957	25.203	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.811	0.924	27.418	-0.073	-0.073	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.080	0.043	26.221	0.006	0.006	0.000	0.000	0.000	0.000
61	A	62	TRP	0	-0.046	-0.025	25.756	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.865	-0.945	25.894	0.078	0.078	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.061	0.067	22.403	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.021	-0.002	25.310	0.005	0.005	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.955	0.990	28.041	-0.072	-0.072	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.015	-0.014	25.467	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	GLN	0	0.001	-0.022	24.584	0.014	0.014	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.076	-0.044	27.800	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.010	0.007	31.049	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.834	-0.889	31.338	0.109	0.109	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.013	-0.011	28.684	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.124	-0.100	29.889	0.011	0.011	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.024	0.019	32.209	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.004	-0.023	28.122	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.888	-0.974	26.751	0.203	0.203	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.033	-0.005	28.922	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.017	-0.004	32.300	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.931	-0.949	33.068	0.123	0.123	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.023	-0.015	31.578	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.090	-0.103	34.952	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	82	THR	0	0.054	-0.025	30.534	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	PRO	0	-0.022	-0.009	33.026	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	THR	0	0.040	0.067	35.071	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.011	-0.026	37.638	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.808	-0.926	38.429	0.096	0.096	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.023	0.003	32.647	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.001	-0.010	35.005	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-1.003	-0.990	36.034	0.069	0.069	0.000	0.000	0.000	0.000
89	A	90	LYS	1	1.036	1.012	35.757	-0.096	-0.096	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.026	-0.014	30.080	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.897	0.947	33.421	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.960	-0.966	35.860	0.073	0.073	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.056	-0.032	30.258	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.074	-0.038	31.849	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.044	0.039	32.682	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.103	-0.053	33.067	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.005	0.010	36.225	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.878	-0.953	39.340	0.042	0.042	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-1.018	-0.979	41.740	0.040	0.040	0.000	0.000	0.000	0.000
100	A	101	CYS	0	0.030	0.018	36.752	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.005	-0.004	36.517	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.012	-0.016	36.647	0.005	0.005	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.011	-0.026	32.259	0.005	0.005	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.787	-0.916	31.644	0.068	0.068	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.990	1.005	31.974	-0.060	-0.060	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.070	-0.041	32.631	0.005	0.005	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.019	0.016	28.211	0.010	0.010	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.028	0.040	27.577	0.015	0.015	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.006	0.002	28.494	0.010	0.010	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.017	0.008	27.287	0.007	0.007	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.017	0.014	20.857	0.016	0.016	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.037	0.026	24.629	0.019	0.019	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.048	0.067	26.363	0.005	0.005	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.001	0.025	22.701	0.007	0.007	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.003	-0.053	20.215	0.017	0.017	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.014	-0.024	22.379	0.018	0.018	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.069	-0.058	24.749	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.011	-0.006	18.684	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	CYS	0	-0.054	-0.019	19.328	0.027	0.027	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.882	0.983	20.611	-0.200	-0.200	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.943	0.970	21.780	-0.288	-0.288	0.000	0.000	0.000	0.000
122	A	123	GLN	0	0.059	0.057	15.940	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.875	0.927	20.464	-0.229	-0.229	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.019	0.004	20.936	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.028	-0.001	20.277	0.026	0.026	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.042	0.042	16.757	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.014	0.015	18.124	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.034	-0.015	15.532	0.011	0.011	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.864	-0.914	17.107	0.053	0.053	0.000	0.000	0.000	0.000
130	A	131	ILE	0	-0.068	-0.031	17.462	0.022	0.022	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.049	0.029	18.465	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.031	-0.022	18.764	0.023	0.023	0.000	0.000	0.000	0.000
133	A	134	TRP	0	0.043	0.017	20.684	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.074	-0.058	21.482	0.009	0.009	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.820	-0.901	22.487	0.012	0.012	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.101	-0.054	25.012	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.041	-0.007	27.659	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.008	0.009	30.933	0.007	0.007	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.016	-0.008	32.135	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.053	0.017	34.091	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.086	-0.044	35.006	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.064	0.017	30.454	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.002	0.013	29.538	0.005	0.005	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.019	0.007	27.185	0.011	0.011	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.070	-0.031	26.562	0.009	0.009	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.119	0.043	26.388	0.012	0.012	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.010	0.013	23.115	0.018	0.018	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.013	-0.042	21.879	0.029	0.029	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.051	-0.026	21.883	0.033	0.033	0.000	0.000	0.000	0.000
150	A	151	VAL	0	0.032	0.019	19.599	0.017	0.017	0.000	0.000	0.000	0.000
151	A	152	CYS	0	-0.048	-0.009	17.765	0.044	0.044	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.024	-0.022	17.378	0.052	0.052	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.004	0.021	19.084	0.018	0.018	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.051	0.007	14.676	0.040	0.040	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.036	-0.006	13.343	0.113	0.113	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.035	0.007	13.839	0.086	0.086	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.028	-0.007	15.776	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.014	-0.016	9.216	0.092	0.092	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.007	0.002	11.143	0.103	0.103	0.000	0.000	0.000	0.000
160	A	161	CYS	0	-0.083	-0.035	12.190	0.017	0.017	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.965	-0.980	10.726	0.766	0.766	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-1.003	-0.986	12.980	0.381	0.381	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.070	-0.028	12.858	-0.069	-0.069	0.000	0.000	0.000	0.000
164	A	165	PRO	0	0.000	0.015	9.895	0.167	0.167	0.000	0.000	0.000	0.000
165	A	166	ASN	0	0.073	0.020	5.834	0.077	0.077	0.000	0.000	0.000	0.000
166	A	167	PRO	0	-0.014	-0.024	6.693	0.448	0.448	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.020	0.001	3.948	-0.555	-0.354	0.001	-0.032	-0.170	0.000
168	A	169	LYS	1	0.856	0.946	2.437	-2.397	-1.488	0.651	-0.645	-0.915	0.001
169	A	170	ASP	-1	-0.932	-0.942	3.374	-2.345	-1.859	0.009	-0.080	-0.415	-0.002
170	A	171	GLY	0	-0.006	-0.014	4.041	-1.270	-1.029	0.000	-0.051	-0.190	0.000
171	A	172	ASP	-1	-0.883	-0.932	4.885	0.030	0.091	-0.001	-0.002	-0.058	0.000
172	A	173	CYS	0	-0.052	-0.029	6.840	-0.188	-0.188	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.042	-0.028	9.278	0.100	0.100	0.000	0.000	0.000	0.000
174	A	175	ASN	0	0.071	0.031	8.323	-0.130	-0.130	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.865	0.932	10.999	-0.184	-0.184	0.000	0.000	0.000	0.000
176	A	177	TRP	0	0.039	0.032	11.648	-0.069	-0.069	0.000	0.000	0.000	0.000
177	A	178	THR	0	0.016	0.009	13.759	-0.114	-0.114	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.895	0.935	16.118	-0.205	-0.205	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.869	-0.940	19.237	0.277	0.277	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.778	-0.894	14.821	0.621	0.621	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.002	-0.003	16.967	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.911	-0.955	19.240	0.208	0.208	0.000	0.000	0.000	0.000
183	A	184	LEU	0	0.000	0.011	18.779	-0.036	-0.036	0.000	0.000	0.000	0.000
184	A	185	ILE	0	0.009	-0.005	15.804	-0.024	-0.024	0.000	0.000	0.000	0.000
185	A	186	ASN	0	-0.018	-0.015	20.136	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.893	0.935	23.483	-0.223	-0.223	0.000	0.000	0.000	0.000
187	A	188	TRP	0	0.075	0.037	21.504	-0.035	-0.035	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.080	0.047	22.857	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	190	PHE	0	-0.081	-0.040	24.544	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	191	GLN	0	0.018	0.005	27.222	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.082	0.034	27.213	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.782	-0.916	28.046	0.113	0.113	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.756	0.962	30.257	-0.146	-0.146	0.000	0.000	0.000	0.000
194	A	195	MET	0	-0.073	-0.001	30.484	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.034	-0.025	30.695	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	197	HIS	1	0.765	0.891	32.270	-0.107	-0.107	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.032	0.009	35.582	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.049	-0.011	37.122	0.008	0.008	0.000	0.000	0.000	0.000
199	A	200	PRO	0	0.008	0.019	32.926	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	201	SER	0	0.024	0.005	34.645	0.004	0.004	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.048	0.026	30.869	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.035	-0.036	30.021	0.007	0.007	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.870	-0.939	29.285	0.103	0.103	0.000	0.000	0.000	0.000
204	A	205	ASN	0	0.114	0.044	25.715	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.009	0.008	24.847	0.016	0.016	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.031	-0.008	25.155	0.008	0.008	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.031	-0.031	22.719	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.014	-0.014	20.399	0.027	0.027	0.000	0.000	0.000	0.000
209	A	210	TRP	0	-0.019	-0.022	20.399	0.012	0.012	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.001	0.011	22.509	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	212	GLY	0	-0.082	-0.028	23.354	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.020	-0.006	25.774	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.045	0.015	27.559	0.005	0.005	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.819	0.886	30.837	-0.072	-0.072	0.000	0.000	0.000	0.000
215	A	216	TYR	0	-0.031	-0.020	34.386	0.007	0.007	0.000	0.000	0.000	0.000
216	A	217	HIS	0	0.065	0.024	36.428	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.023	-0.020	39.784	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.004	0.017	38.872	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.945	0.974	36.035	-0.074	-0.074	0.000	0.000	0.000	0.000
220	A	221	ILE	0	0.040	0.013	30.805	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.076	-0.040	31.767	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	SER	0	0.049	0.034	26.770	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.010	0.003	29.690	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.819	0.921	29.126	-0.036	-0.036	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.952	0.956	24.262	-0.063	-0.063	0.000	0.000	0.000	0.000
226	A	227	SER	0	0.058	0.030	27.966	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	228	PRO	0	-0.044	-0.007	26.965	0.007	0.007	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.006	0.014	25.345	0.004	0.004	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.009	0.006	27.413	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	231	GLN	0	0.058	0.030	27.713	0.007	0.007	0.000	0.000	0.000	0.000
231	A	232	ILE	0	-0.020	-0.024	30.848	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.038	0.014	32.539	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.044	-0.011	31.583	0.004	0.004	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.019	0.007	34.115	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	236	ASN	0	0.020	-0.001	35.769	0.005	0.005	0.000	0.000	0.000	0.000
236	A	237	THR	0	-0.004	-0.034	38.161	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.895	0.953	38.309	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.004	0.023	41.453	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.008	0.003	43.261	0.003	0.003	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.967	0.980	39.037	-0.041	-0.041	0.000	0.000	0.000	0.000
241	A	242	ASN	0	0.036	0.008	43.903	0.004	0.004	0.000	0.000	0.000	0.000
242	A	243	THR	0	0.067	0.018	40.624	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	244	ARG	1	1.005	1.002	43.884	-0.045	-0.045	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.019	-0.003	46.036	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	LEU	0	0.002	-0.005	45.606	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.028	0.014	44.480	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.030	-0.013	47.517	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	GLY	0	-0.016	-0.009	50.955	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	VAL	0	0.062	0.029	48.710	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.955	0.990	50.978	-0.040	-0.040	0.000	0.000	0.000	0.000
251	A	252	ASN	0	-0.009	-0.021	52.602	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.874	0.945	54.463	-0.025	-0.025	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.008	0.009	52.248	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.022	-0.015	55.751	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.909	0.974	58.447	-0.023	-0.023	0.000	0.000	0.000	0.000
256	A	257	PHE	0	-0.006	-0.013	58.856	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	PRO	0	0.077	0.055	58.058	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.849	-0.943	58.209	0.025	0.025	0.000	0.000	0.000	0.000
259	A	260	ILE	0	-0.050	-0.011	57.705	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.023	-0.026	53.164	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.025	0.023	53.787	0.001	0.001	0.000	0.000	0.000	0.000
262	A	263	PRO	0	-0.003	-0.006	53.064	0.001	0.001	0.000	0.000	0.000	0.000
263	A	264	LEU	0	0.033	0.022	51.187	0.001	0.001	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.034	-0.023	48.720	0.001	0.001	0.000	0.000	0.000	0.000
265	A	266	THR	0	-0.028	-0.029	48.458	0.002	0.002	0.000	0.000	0.000	0.000
266	A	267	SER	0	0.011	0.017	49.353	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	ILE	0	-0.016	-0.020	44.447	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.910	-0.964	44.570	0.045	0.045	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.046	0.019	44.298	0.002	0.002	0.000	0.000	0.000	0.000
270	A	271	ILE	0	0.001	0.016	42.483	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	SER	0	-0.066	-0.075	39.798	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.048	-0.010	40.144	0.002	0.002	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.836	-0.925	41.066	0.027	0.027	0.000	0.000	0.000	0.000
274	A	275	CYS	0	-0.043	-0.024	36.889	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.826	-0.891	36.142	0.061	0.061	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.835	0.929	36.811	-0.024	-0.024	0.000	0.000	0.000	0.000
277	A	278	VAL	0	0.004	0.001	37.925	0.000	0.000	0.000	0.000	0.000	0.000
278	A	279	LEU	0	0.005	-0.013	32.858	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.032	0.002	33.708	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	281	GLU	-1	-0.894	-0.950	34.358	0.024	0.024	0.000	0.000	0.000	0.000
281	A	282	MET	0	-0.037	-0.004	32.167	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.113	-0.079	31.006	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.904	-0.917	30.840	0.027	0.027	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.008	0.003	32.231	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	286	PRO	0	-0.022	-0.023	32.273	0.001	0.001	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.043	0.039	35.476	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	288	PRO	0	0.020	-0.005	39.084	0.003	0.003	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.910	-0.954	41.125	0.006	0.006	0.000	0.000	0.000	0.000
289	A	290	GLN	0	0.059	0.024	38.111	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	291	TYR	0	0.007	-0.012	33.210	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	LEU	0	0.009	0.026	39.679	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	VAL	0	0.067	0.042	42.184	0.002	0.002	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.002	-0.008	36.132	0.003	0.003	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.883	-0.952	40.699	0.006	0.006	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.923	-0.968	42.498	0.012	0.012	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.024	-0.014	41.317	0.001	0.001	0.000	0.000	0.000	0.000
297	A	298	ILE	0	-0.059	-0.028	38.948	0.003	0.003	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.833	-0.880	42.920	0.013	0.013	0.000	0.000	0.000	0.000
299	A	300	MET	0	-0.002	-0.007	46.469	0.001	0.001	0.000	0.000	0.000	0.000
300	A	301	ASN	0	0.046	0.047	42.492	0.003	0.003	0.000	0.000	0.000	0.000
301	A	302	GLN	0	0.070	0.039	44.819	0.003	0.003	0.000	0.000	0.000	0.000
302	A	303	HIS	0	0.034	0.003	46.233	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	HIS	0	0.008	0.009	48.102	0.001	0.001	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.004	-0.012	43.342	0.001	0.001	0.000	0.000	0.000	0.000
305	A	306	ASN	0	0.037	0.009	48.006	0.002	0.002	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.015	0.018	50.777	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.053	-0.030	48.377	0.000	0.000	0.000	0.000	0.000	0.000
308	A	309	GLY	0	-0.068	-0.029	51.884	0.001	0.001	0.000	0.000	0.000	0.000
309	A	310	VAL	0	-0.030	-0.009	46.370	0.001	0.001	0.000	0.000	0.000	0.000
310	A	311	GLY	0	0.069	0.046	47.188	0.001	0.001	0.000	0.000	0.000	0.000
311	A	312	HIS	0	0.006	0.018	47.477	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.081	0.061	49.029	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	314	SER	0	0.054	-0.024	45.676	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	315	LEU	0	-0.007	0.007	42.928	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.892	-0.937	46.022	0.014	0.014	0.000	0.000	0.000	0.000
316	A	317	GLN	0	-0.016	-0.013	47.585	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.017	-0.006	40.563	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	319	CYS	0	-0.060	-0.054	44.607	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	320	GLN	0	-0.075	-0.039	46.011	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	321	VAL	0	0.024	0.012	44.813	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	322	THR	0	0.006	0.000	41.612	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	323	ARG	1	0.988	1.007	44.362	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	324	ALA	0	-0.072	-0.026	46.985	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	325	ARG	1	0.922	0.960	43.890	0.006	0.006	0.000	0.000	0.000	0.000
325	A	326	GLY	0	0.002	0.028	44.658	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	327	LEU	0	-0.008	0.003	39.580	0.000	0.000	0.000	0.000	0.000	0.000
327	A	328	HIS	1	0.856	0.894	41.414	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	329	SER	0	0.057	0.014	40.619	0.000	0.000	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.783	0.895	39.473	-0.036	-0.036	0.000	0.000	0.000	0.000
330	A	331	LEU	0	-0.023	0.018	40.217	0.001	0.001	0.000	0.000	0.000	0.000
331	A	332	THR	0	-0.018	0.000	35.972	0.003	0.003	0.000	0.000	0.000	0.000
332	A	333	GLY	0	-0.007	-0.003	38.643	0.001	0.001	0.000	0.000	0.000	0.000
333	A	334	ALA	0	-0.034	-0.039	39.209	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	335	GLY	0	0.073	0.044	42.021	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	336	GLY	0	-0.038	-0.046	43.920	0.001	0.001	0.000	0.000	0.000	0.000
336	A	337	GLY	0	0.002	0.023	44.528	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	338	GLY	0	-0.041	-0.026	40.309	0.002	0.002	0.000	0.000	0.000	0.000
338	A	339	CYS	0	-0.001	0.016	34.994	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	340	GLY	0	0.020	0.009	38.127	0.001	0.001	0.000	0.000	0.000	0.000
340	A	341	ILE	0	-0.041	-0.009	35.208	0.001	0.001	0.000	0.000	0.000	0.000
341	A	342	THR	0	0.027	-0.005	36.559	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.030	-0.013	34.962	0.001	0.001	0.000	0.000	0.000	0.000
343	A	344	LEU	0	0.020	0.014	33.410	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.860	0.927	34.784	0.003	0.003	0.000	0.000	0.000	0.000
345	A	346	PRO	0	0.023	-0.015	33.369	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	347	GLY	0	-0.004	-0.001	35.693	0.002	0.002	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.053	-0.006	35.921	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	349	GLU	-1	-0.865	-0.937	37.339	-0.028	-0.028	0.000	0.000	0.000	0.000
349	A	350	GLN	0	0.042	0.005	32.874	0.001	0.001	0.000	0.000	0.000	0.000
350	A	351	PRO	0	0.070	0.046	36.159	0.002	0.002	0.000	0.000	0.000	0.000
351	A	352	GLU	-1	-0.893	-0.945	38.597	-0.015	-0.015	0.000	0.000	0.000	0.000
352	A	353	VAL	0	-0.056	-0.025	35.020	0.004	0.004	0.000	0.000	0.000	0.000
353	A	354	GLU	-1	-0.861	-0.948	33.868	-0.024	-0.024	0.000	0.000	0.000	0.000
354	A	355	ALA	0	-0.056	-0.029	37.553	0.002	0.002	0.000	0.000	0.000	0.000
355	A	356	THR	0	-0.027	-0.018	39.913	0.003	0.003	0.000	0.000	0.000	0.000
356	A	357	LYS	1	0.924	0.963	33.457	0.019	0.019	0.000	0.000	0.000	0.000
357	A	358	GLN	0	0.012	0.003	38.475	0.002	0.002	0.000	0.000	0.000	0.000
358	A	359	ALA	0	-0.030	0.028	40.607	0.001	0.001	0.000	0.000	0.000	0.000
359	A	360	LEU	0	-0.009	-0.012	39.280	0.002	0.002	0.000	0.000	0.000	0.000
360	A	361	THR	0	0.027	-0.015	38.112	0.001	0.001	0.000	0.000	0.000	0.000
361	A	362	SER	0	0.009	0.002	41.201	0.000	0.000	0.000	0.000	0.000	0.000
362	A	363	CYS	0	-0.135	-0.061	44.150	0.000	0.000	0.000	0.000	0.000	0.000
363	A	364	GLY	0	-0.062	-0.019	43.644	0.001	0.001	0.000	0.000	0.000	0.000
364	A	365	PHE	0	-0.071	-0.026	40.797	0.004	0.004	0.000	0.000	0.000	0.000
365	A	366	ASP	-1	-0.865	-0.944	35.852	0.007	0.007	0.000	0.000	0.000	0.000
366	A	367	CYS	0	-0.049	-0.024	35.920	0.002	0.002	0.000	0.000	0.000	0.000
367	A	368	LEU	0	0.004	0.011	29.699	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.865	-0.936	30.366	-0.015	-0.015	0.000	0.000	0.000	0.000
369	A	370	THR	0	-0.009	0.004	26.394	0.000	0.000	0.000	0.000	0.000	0.000
370	A	371	SER	0	-0.019	-0.012	24.980	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	372	ILE	0	-0.021	-0.014	27.345	0.009	0.009	0.000	0.000	0.000	0.000
372	A	373	GLY	0	-0.004	-0.013	27.049	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	374	ALA	0	0.004	0.003	22.634	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	375	PRO	0	-0.010	-0.025	18.049	0.012	0.012	0.000	0.000	0.000	0.000
375	A	376	GLY	0	0.111	0.062	19.244	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	377	VAL	0	-0.051	0.000	15.888	0.002	0.002	0.000	0.000	0.000	0.000
377	A	378	SER	0	-0.078	-0.076	13.304	0.003	0.003	0.000	0.000	0.000	0.000
378	A	379	ILE	0	0.036	0.024	7.845	-0.036	-0.036	0.000	0.000	0.000	0.000
379	A	380	HIS	0	0.019	0.028	9.274	-0.026	-0.026	0.000	0.000	0.000	0.000
380	A	381	SER	0	0.028	0.014	5.855	0.266	0.266	0.000	0.000	0.000	0.000
381	A	382	ALA	0	0.035	0.016	7.002	0.015	0.015	0.000	0.000	0.000	0.000
382	A	383	THR	0	-0.077	-0.037	8.284	-0.081	-0.081	0.000	0.000	0.000	0.000
383	A	384	SER	0	-0.033	-0.003	10.604	0.063	0.063	0.000	0.000	0.000	0.000
384	A	385	LEU	0	-0.009	-0.014	12.292	0.041	0.041	0.000	0.000	0.000	0.000
385	A	386	ASP	-1	-0.862	-0.931	15.593	-0.110	-0.110	0.000	0.000	0.000	0.000
386	A	387	SER	0	-0.003	-0.036	17.684	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	388	ARG	0	0.027	0.024	19.225	-0.014	-0.014	0.000	0.000	0.000	0.000
388	A	389	VAL	0	0.005	0.009	17.286	0.017	0.017	0.000	0.000	0.000	0.000
389	A	390	GLN	0	0.071	0.028	13.112	0.048	0.048	0.000	0.000	0.000	0.000
390	A	391	GLN	0	0.039	0.039	17.530	-0.009	-0.009	0.000	0.000	0.000	0.000
391	A	392	ALA	0	-0.049	-0.018	20.691	0.008	0.008	0.000	0.000	0.000	0.000
392	A	393	LEU	0	-0.149	-0.070	16.537	0.022	0.022	0.000	0.000	0.000	0.000
393	A	394	ASP	-1	-0.870	-0.926	17.443	-0.134	-0.134	0.000	0.000	0.000	0.000
394	A	395	GLY	0	-0.086	-0.040	20.181	0.013	0.013	0.000	0.000	0.000	0.000

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