FMO DATABASE

FMODB ID: 5N3JZ

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	394
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6281599.317281
FMO2-HF: Nuclear repulsion	6133431.51859
FMO2-HF: Total energy	-148167.798692
FMO2-MP2: Total energy	-148599.709578

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.
-7.238	-1.577	1.658	-3.008	-4.312	-0.011

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 : -0.018 / q_NPA : -0.020

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	-0.918	-0.954	3.870	0.830	2.678	-0.020	-0.908	-0.920	0.001
4	A	5	VAL	0	-0.048	-0.013	6.830	0.061	0.061	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.007	0.012	7.650	0.191	0.191	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.029	0.015	9.571	-0.193	-0.193	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.006	0.006	11.189	0.026	0.026	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.005	-0.023	13.279	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.009	0.002	16.473	0.027	0.027	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.044	0.016	19.499	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.094	0.056	22.669	0.013	0.013	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.797	0.888	26.178	-0.074	-0.074	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.035	-0.018	28.957	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.034	-0.012	32.392	0.004	0.004	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.055	0.037	34.163	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	17	HIS	1	0.903	0.916	36.206	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.125	0.056	38.656	0.004	0.004	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.849	-0.907	39.417	0.037	0.037	0.000	0.000	0.000	0.000
19	A	20	HIS	0	0.018	-0.015	41.222	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.002	0.003	43.723	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.033	0.030	39.142	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.078	-0.037	42.464	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	HIS	0	-0.063	-0.051	44.644	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.025	0.024	45.364	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.759	0.878	44.385	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.008	0.002	38.775	0.003	0.003	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.035	-0.006	37.771	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.014	0.000	34.780	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.009	0.005	31.714	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.000	-0.009	29.488	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	SER	0	0.020	0.002	24.163	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.005	-0.008	26.454	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.002	-0.013	21.005	0.025	0.025	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.002	0.011	23.933	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.786	0.864	16.874	-0.114	-0.114	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.011	0.008	20.965	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.015	-0.010	16.137	0.019	0.019	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.014	-0.012	15.587	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.907	0.953	14.071	0.080	0.080	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.000	-0.007	12.653	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	42	GLN	0	0.050	0.028	12.368	0.030	0.030	0.000	0.000	0.000	0.000
42	A	43	PRO	0	0.036	0.023	10.768	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	44	HIS	0	-0.038	-0.026	13.879	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	45	SER	0	0.032	0.018	16.751	0.012	0.012	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.051	-0.018	18.787	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.077	0.042	21.494	0.016	0.016	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.818	0.883	22.670	-0.076	-0.076	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.032	0.026	21.092	0.012	0.012	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.963	-0.980	21.754	0.080	0.080	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.034	0.031	21.808	0.015	0.015	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.000	-0.010	22.590	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.039	0.015	23.329	0.007	0.007	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.043	0.017	23.911	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.025	-0.024	26.469	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.093	-0.046	28.347	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.003	0.017	29.943	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.049	-0.010	28.538	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.972	0.973	23.951	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.789	0.879	27.310	-0.077	-0.077	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.048	0.024	26.398	0.008	0.008	0.000	0.000	0.000	0.000
61	A	62	TRP	0	-0.026	-0.007	25.828	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.811	-0.902	26.054	0.084	0.084	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.076	0.029	21.857	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.021	0.003	25.271	0.004	0.004	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.903	0.953	27.994	-0.079	-0.079	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.026	0.001	26.204	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.005	-0.014	24.430	0.012	0.012	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.062	-0.028	28.070	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.004	0.015	31.177	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.790	-0.889	31.605	0.108	0.108	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.001	-0.013	28.900	0.003	0.003	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.063	-0.032	30.367	0.008	0.008	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.034	0.045	32.223	0.006	0.006	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.008	-0.016	27.866	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.838	-0.907	26.041	0.200	0.200	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.043	-0.026	28.443	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.009	-0.004	31.911	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.927	-0.948	32.735	0.112	0.112	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.056	-0.031	31.035	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.058	-0.036	34.474	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	82	THR	0	0.073	0.020	30.174	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	83	PRO	0	-0.061	-0.015	32.778	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	THR	0	0.034	0.015	34.909	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.013	-0.016	37.459	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.838	-0.922	38.416	0.092	0.092	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.015	0.009	32.964	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.002	-0.015	34.932	0.003	0.003	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.900	-0.939	36.199	0.068	0.068	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.910	0.953	35.500	-0.095	-0.095	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.053	-0.018	29.641	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.810	0.888	33.202	-0.073	-0.073	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.922	-0.952	35.801	0.075	0.075	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.047	-0.023	30.092	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.028	-0.016	31.357	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.002	0.011	32.424	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.082	-0.043	32.645	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.004	-0.001	36.033	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.912	-0.960	39.356	0.047	0.047	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.975	-0.973	42.584	0.041	0.041	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.011	-0.008	36.222	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.007	0.010	36.209	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.002	-0.014	36.027	0.005	0.005	0.000	0.000	0.000	0.000
103	A	104	THR	0	0.001	-0.007	31.860	0.005	0.005	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.767	-0.871	31.140	0.076	0.076	0.000	0.000	0.000	0.000
105	A	106	ARG	1	1.016	1.019	31.494	-0.058	-0.058	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.032	-0.020	32.580	0.005	0.005	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.024	0.012	27.737	0.009	0.009	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.036	0.029	27.392	0.016	0.016	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.010	0.012	28.291	0.010	0.010	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.002	-0.006	27.095	0.009	0.009	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.016	0.001	21.032	0.015	0.015	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.018	0.017	24.360	0.020	0.020	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.036	0.017	26.494	0.008	0.008	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.018	0.004	22.232	0.008	0.008	0.000	0.000	0.000	0.000
115	A	116	TYR	0	0.005	-0.025	19.845	0.012	0.012	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.004	-0.013	22.444	0.014	0.014	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.037	-0.030	24.936	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.059	-0.024	18.615	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	CYS	0	-0.030	-0.030	18.088	0.021	0.021	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.750	0.875	20.425	-0.189	-0.189	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.816	0.889	20.848	-0.320	-0.320	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.009	0.003	15.698	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.893	0.943	20.110	-0.212	-0.212	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.017	0.005	20.883	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.006	0.005	20.222	0.027	0.027	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.018	0.019	16.618	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.004	-0.004	18.539	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.055	-0.038	15.472	0.024	0.024	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.848	-0.898	16.976	0.071	0.071	0.000	0.000	0.000	0.000
130	A	131	ILE	0	0.006	-0.004	17.046	0.036	0.036	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.004	0.007	18.242	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.023	-0.017	18.741	0.020	0.020	0.000	0.000	0.000	0.000
133	A	134	TRP	0	0.027	0.014	20.868	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.037	-0.051	21.787	0.013	0.013	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.778	-0.871	22.090	0.012	0.012	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.075	-0.026	25.297	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.012	0.000	27.921	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.025	0.021	31.109	0.006	0.006	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.000	-0.005	32.321	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.004	-0.003	34.081	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.012	-0.009	34.589	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.009	-0.011	30.254	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.082	0.050	29.054	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.005	-0.003	26.600	0.012	0.012	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.078	-0.057	26.082	0.007	0.007	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.039	0.022	26.283	0.013	0.013	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.025	0.011	22.923	0.019	0.019	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.003	-0.013	21.521	0.026	0.026	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.005	-0.011	21.655	0.029	0.029	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.010	-0.017	19.439	0.024	0.024	0.000	0.000	0.000	0.000
151	A	152	CYS	0	-0.056	-0.015	17.475	0.040	0.040	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.005	0.001	17.040	0.057	0.057	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.004	0.009	18.196	0.037	0.037	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.015	0.000	14.687	0.045	0.045	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.016	0.007	13.088	0.130	0.130	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.036	0.013	13.581	0.094	0.094	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.014	-0.007	15.733	0.011	0.011	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.043	-0.020	9.106	0.087	0.087	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.036	-0.020	10.874	0.168	0.168	0.000	0.000	0.000	0.000
160	A	161	CYS	0	-0.039	-0.005	12.397	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.940	-0.961	11.046	0.679	0.679	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.858	-0.908	13.129	0.326	0.326	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.046	-0.008	12.292	-0.082	-0.082	0.000	0.000	0.000	0.000
164	A	165	PRO	0	0.007	0.020	9.179	0.164	0.164	0.000	0.000	0.000	0.000
165	A	166	ASN	0	0.065	0.007	5.011	-0.578	-0.506	-0.001	-0.007	-0.064	0.000
166	A	167	PRO	0	-0.022	-0.016	6.021	0.462	0.462	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.028	-0.006	3.717	-0.667	-0.367	0.005	-0.060	-0.245	0.000
168	A	169	LYS	1	0.780	0.875	2.161	-3.636	-1.907	1.531	-1.552	-1.709	-0.004
169	A	170	ASP	-1	-0.832	-0.900	3.090	-4.237	-3.003	0.084	-0.381	-0.937	-0.008
170	A	171	GLY	0	0.018	0.015	3.185	-0.571	-0.168	0.058	-0.105	-0.357	0.000
171	A	172	ASP	-1	-0.879	-0.907	4.199	-0.150	-0.075	0.001	0.005	-0.080	0.000
172	A	173	CYS	0	-0.016	-0.013	6.333	-0.116	-0.116	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.010	-0.010	8.980	0.086	0.086	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.005	-0.002	8.886	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.876	0.929	10.580	-0.097	-0.097	0.000	0.000	0.000	0.000
176	A	177	TRP	0	0.029	0.017	11.206	-0.102	-0.102	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.014	-0.033	13.220	-0.122	-0.122	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.837	0.895	15.899	-0.182	-0.182	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.811	-0.912	18.938	0.213	0.213	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.748	-0.847	14.356	0.570	0.570	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.002	-0.008	16.563	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.838	-0.907	18.959	0.161	0.161	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.028	0.006	18.680	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	185	ILE	0	0.035	0.018	15.274	-0.025	-0.025	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.024	0.015	19.865	-0.030	-0.030	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.807	0.893	23.203	-0.225	-0.225	0.000	0.000	0.000	0.000
187	A	188	TRP	0	0.063	0.023	21.095	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.035	0.023	22.400	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	190	PHE	0	-0.033	-0.016	24.187	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	191	GLN	0	0.037	0.036	27.008	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.050	0.033	26.810	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.742	-0.871	27.584	0.105	0.105	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.803	0.896	29.833	-0.143	-0.143	0.000	0.000	0.000	0.000
194	A	195	MET	0	0.003	0.013	30.340	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.016	0.008	29.605	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	197	HIS	1	0.709	0.854	30.940	-0.106	-0.106	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.043	0.032	35.453	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.033	-0.021	36.468	0.008	0.008	0.000	0.000	0.000	0.000
199	A	200	PRO	0	-0.013	0.002	32.804	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	201	SER	0	0.027	-0.001	34.776	0.005	0.005	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.028	0.025	30.652	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.018	-0.017	29.525	0.007	0.007	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.831	-0.899	28.967	0.089	0.089	0.000	0.000	0.000	0.000
204	A	205	ASN	0	0.052	0.016	25.554	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.034	0.030	24.549	0.017	0.017	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.035	-0.012	24.926	0.006	0.006	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.023	-0.029	22.820	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.028	-0.023	19.829	0.024	0.024	0.000	0.000	0.000	0.000
209	A	210	TRP	0	0.014	-0.012	20.130	0.005	0.005	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.018	0.015	22.181	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	212	GLY	0	-0.073	-0.016	23.154	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.037	0.003	25.795	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.010	-0.008	26.726	0.004	0.004	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.881	0.936	30.774	-0.054	-0.054	0.000	0.000	0.000	0.000
215	A	216	TYR	0	-0.027	-0.025	33.782	0.008	0.008	0.000	0.000	0.000	0.000
216	A	217	HIS	0	0.061	0.029	36.059	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.011	-0.022	39.348	0.002	0.002	0.000	0.000	0.000	0.000
218	A	219	GLY	0	-0.003	0.014	38.741	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.930	0.968	35.888	-0.063	-0.063	0.000	0.000	0.000	0.000
220	A	221	ILE	0	0.048	0.020	30.263	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.057	-0.031	31.475	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	SER	0	0.029	0.019	26.871	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.005	-0.001	29.379	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.790	0.873	29.123	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.941	0.956	24.323	-0.031	-0.031	0.000	0.000	0.000	0.000
226	A	227	SER	0	0.062	0.051	27.809	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	228	PRO	0	-0.056	-0.023	27.029	0.005	0.005	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.016	0.000	25.312	0.004	0.004	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.014	-0.008	27.385	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	231	GLN	0	0.053	0.024	27.636	0.005	0.005	0.000	0.000	0.000	0.000
231	A	232	ILE	0	-0.046	-0.032	30.638	0.003	0.003	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.061	0.018	32.048	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.021	0.006	30.787	0.003	0.003	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.026	0.013	34.102	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	236	ASN	0	-0.031	-0.029	36.199	0.005	0.005	0.000	0.000	0.000	0.000
236	A	237	THR	0	0.011	-0.032	38.129	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.803	0.905	38.822	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	239	VAL	0	-0.017	0.013	41.606	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.022	0.017	42.956	0.002	0.002	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.864	0.926	38.207	-0.038	-0.038	0.000	0.000	0.000	0.000
241	A	242	ASN	0	0.020	0.007	43.334	0.004	0.004	0.000	0.000	0.000	0.000
242	A	243	THR	0	0.069	0.010	40.429	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	244	ARG	1	0.993	1.003	43.621	-0.041	-0.041	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.009	-0.003	46.038	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	LEU	0	0.022	0.016	45.734	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.029	0.011	44.057	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.045	-0.017	47.304	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.008	0.009	50.714	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	VAL	0	0.021	0.015	48.124	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.969	0.992	50.403	-0.036	-0.036	0.000	0.000	0.000	0.000
251	A	252	ASN	0	-0.010	-0.023	52.059	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.887	0.952	53.953	-0.023	-0.023	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.008	-0.003	51.870	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.041	-0.027	55.230	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.914	0.977	57.827	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	257	PHE	0	-0.005	-0.007	58.472	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	PRO	0	0.075	0.050	57.514	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.881	-0.954	57.617	0.022	0.022	0.000	0.000	0.000	0.000
259	A	260	ILE	0	-0.043	-0.013	57.689	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.018	-0.022	52.940	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.038	0.024	53.151	0.001	0.001	0.000	0.000	0.000	0.000
262	A	263	PRO	0	0.018	0.008	52.764	0.001	0.001	0.000	0.000	0.000	0.000
263	A	264	LEU	0	0.004	0.019	51.163	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.001	-0.016	48.137	0.001	0.001	0.000	0.000	0.000	0.000
265	A	266	THR	0	-0.020	-0.024	47.947	0.002	0.002	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.004	-0.007	48.792	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	ILE	0	-0.029	-0.012	43.948	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.787	-0.883	44.269	0.037	0.037	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.014	0.007	44.083	0.001	0.001	0.000	0.000	0.000	0.000
270	A	271	ILE	0	0.010	0.008	42.631	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	SER	0	-0.053	-0.051	40.095	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.015	-0.013	39.858	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.762	-0.841	41.065	0.017	0.017	0.000	0.000	0.000	0.000
274	A	275	CYS	0	-0.038	-0.016	37.132	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.842	-0.912	35.832	0.047	0.047	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.755	0.842	36.695	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	278	VAL	0	0.012	0.011	38.160	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.008	-0.020	32.859	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.012	0.005	33.664	0.000	0.000	0.000	0.000	0.000	0.000
280	A	281	GLU	-1	-0.860	-0.932	34.337	0.013	0.013	0.000	0.000	0.000	0.000
281	A	282	MET	0	-0.054	0.001	31.980	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.067	-0.048	31.032	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.853	-0.890	30.457	0.011	0.011	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.004	-0.014	31.961	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	286	PRO	0	-0.009	-0.008	31.765	0.001	0.001	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.076	0.058	35.004	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	288	PRO	0	-0.001	-0.024	38.684	0.002	0.002	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.903	-0.948	40.683	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	GLN	0	0.020	0.010	37.468	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	TYR	0	0.017	-0.005	32.723	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	LEU	0	-0.013	0.010	39.270	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	VAL	0	0.084	0.038	42.564	0.001	0.001	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.005	-0.013	35.885	0.003	0.003	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.842	-0.926	40.385	0.001	0.001	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.948	-0.966	42.185	0.008	0.008	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.006	-0.011	41.488	0.002	0.002	0.000	0.000	0.000	0.000
297	A	298	ILE	0	-0.079	-0.033	38.342	0.003	0.003	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.793	-0.887	42.553	0.009	0.009	0.000	0.000	0.000	0.000
299	A	300	MET	0	-0.013	-0.001	46.137	0.001	0.001	0.000	0.000	0.000	0.000
300	A	301	ASN	0	0.016	0.020	42.371	0.002	0.002	0.000	0.000	0.000	0.000
301	A	302	GLN	0	0.045	0.021	44.651	0.003	0.003	0.000	0.000	0.000	0.000
302	A	303	HIS	0	0.019	0.004	46.176	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	HIS	0	0.028	0.023	47.821	0.001	0.001	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.007	-0.002	43.243	0.001	0.001	0.000	0.000	0.000	0.000
305	A	306	ASN	0	-0.020	-0.026	47.912	0.002	0.002	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.009	0.008	50.748	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.034	-0.024	47.911	0.000	0.000	0.000	0.000	0.000	0.000
308	A	309	GLY	0	-0.057	-0.018	51.529	0.001	0.001	0.000	0.000	0.000	0.000
309	A	310	VAL	0	-0.036	-0.021	46.184	0.000	0.000	0.000	0.000	0.000	0.000
310	A	311	GLY	0	0.077	0.046	46.839	0.001	0.001	0.000	0.000	0.000	0.000
311	A	312	HIS	0	0.024	0.009	47.171	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.074	0.050	48.638	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	314	SER	0	0.039	0.005	45.935	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	315	LEU	0	-0.019	-0.012	42.496	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.842	-0.908	45.689	0.013	0.013	0.000	0.000	0.000	0.000
316	A	317	GLN	0	-0.014	-0.019	47.710	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	318	LEU	0	0.007	0.008	40.594	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	319	CYS	0	-0.047	-0.028	44.431	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	320	GLN	0	-0.041	-0.014	45.679	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	321	VAL	0	0.036	0.012	44.462	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	322	THR	0	-0.017	-0.015	41.591	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	323	ARG	1	0.913	0.948	44.072	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	324	ALA	0	-0.060	-0.029	46.723	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	325	ARG	1	0.932	0.975	43.567	0.007	0.007	0.000	0.000	0.000	0.000
325	A	326	GLY	0	0.022	0.030	44.317	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	327	LEU	0	-0.001	0.014	39.069	0.000	0.000	0.000	0.000	0.000	0.000
327	A	328	HIS	1	0.852	0.905	41.230	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	329	SER	0	0.028	0.012	40.528	0.000	0.000	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.781	0.900	38.596	-0.031	-0.031	0.000	0.000	0.000	0.000
330	A	331	LEU	0	0.005	0.022	40.120	0.001	0.001	0.000	0.000	0.000	0.000
331	A	332	THR	0	-0.009	-0.018	35.418	0.003	0.003	0.000	0.000	0.000	0.000
332	A	333	GLY	0	0.032	0.015	37.890	0.000	0.000	0.000	0.000	0.000	0.000
333	A	334	ALA	0	-0.006	-0.020	38.618	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	335	GLY	0	0.056	0.042	41.806	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	336	GLY	0	-0.011	-0.018	43.787	0.002	0.002	0.000	0.000	0.000	0.000
336	A	337	GLY	0	-0.003	0.001	44.228	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	338	GLY	0	-0.004	0.007	40.108	0.002	0.002	0.000	0.000	0.000	0.000
338	A	339	CYS	0	-0.023	0.006	34.660	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	340	GLY	0	0.018	0.011	38.104	0.002	0.002	0.000	0.000	0.000	0.000
340	A	341	ILE	0	-0.049	-0.017	34.513	0.000	0.000	0.000	0.000	0.000	0.000
341	A	342	THR	0	0.004	0.000	36.758	0.000	0.000	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.018	-0.012	34.694	0.001	0.001	0.000	0.000	0.000	0.000
343	A	344	LEU	0	-0.011	-0.009	32.856	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.835	0.912	34.370	0.004	0.004	0.000	0.000	0.000	0.000
345	A	346	PRO	0	0.017	-0.007	33.315	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	347	GLY	0	-0.024	-0.005	35.487	0.002	0.002	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.016	0.004	36.094	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	349	GLU	-1	-0.876	-0.939	37.224	-0.030	-0.030	0.000	0.000	0.000	0.000
349	A	350	GLN	0	-0.022	-0.018	32.487	0.000	0.000	0.000	0.000	0.000	0.000
350	A	351	PRO	0	0.060	0.021	35.937	0.002	0.002	0.000	0.000	0.000	0.000
351	A	352	GLU	-1	-0.900	-0.947	38.503	-0.014	-0.014	0.000	0.000	0.000	0.000
352	A	353	VAL	0	-0.039	0.001	34.555	0.004	0.004	0.000	0.000	0.000	0.000
353	A	354	GLU	-1	-0.770	-0.864	33.994	-0.021	-0.021	0.000	0.000	0.000	0.000
354	A	355	ALA	0	0.005	0.007	37.431	0.002	0.002	0.000	0.000	0.000	0.000
355	A	356	THR	0	-0.069	-0.050	39.458	0.003	0.003	0.000	0.000	0.000	0.000
356	A	357	LYS	1	0.812	0.885	32.974	0.022	0.022	0.000	0.000	0.000	0.000
357	A	358	GLN	0	-0.019	-0.023	37.506	0.003	0.003	0.000	0.000	0.000	0.000
358	A	359	ALA	0	0.026	0.025	40.308	0.002	0.002	0.000	0.000	0.000	0.000
359	A	360	LEU	0	-0.003	0.007	39.670	0.002	0.002	0.000	0.000	0.000	0.000
360	A	361	THR	0	-0.051	-0.033	37.808	0.001	0.001	0.000	0.000	0.000	0.000
361	A	362	SER	0	-0.081	-0.047	41.028	0.001	0.001	0.000	0.000	0.000	0.000
362	A	363	CYS	0	-0.075	-0.021	44.276	0.000	0.000	0.000	0.000	0.000	0.000
363	A	364	GLY	0	0.015	0.014	43.979	0.002	0.002	0.000	0.000	0.000	0.000
364	A	365	PHE	0	-0.016	-0.018	40.503	0.002	0.002	0.000	0.000	0.000	0.000
365	A	366	ASP	-1	-0.816	-0.892	35.476	0.011	0.011	0.000	0.000	0.000	0.000
366	A	367	CYS	0	-0.068	-0.040	36.033	0.002	0.002	0.000	0.000	0.000	0.000
367	A	368	LEU	0	0.024	0.016	30.019	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.837	-0.927	30.314	-0.017	-0.017	0.000	0.000	0.000	0.000
369	A	370	THR	0	-0.007	-0.003	26.171	0.000	0.000	0.000	0.000	0.000	0.000
370	A	371	SER	0	0.020	0.011	24.982	0.000	0.000	0.000	0.000	0.000	0.000
371	A	372	ILE	0	-0.032	-0.015	27.312	0.009	0.009	0.000	0.000	0.000	0.000
372	A	373	GLY	0	0.016	0.011	27.014	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	374	ALA	0	-0.011	0.004	22.452	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	375	PRO	0	0.016	-0.021	18.219	0.011	0.011	0.000	0.000	0.000	0.000
375	A	376	GLY	0	0.070	0.058	19.038	0.014	0.014	0.000	0.000	0.000	0.000
376	A	377	VAL	0	-0.049	-0.016	15.779	-0.012	-0.012	0.000	0.000	0.000	0.000
377	A	378	SER	0	-0.082	-0.053	13.403	-0.018	-0.018	0.000	0.000	0.000	0.000
378	A	379	ILE	0	0.021	0.014	7.861	-0.032	-0.032	0.000	0.000	0.000	0.000
379	A	380	HIS	0	0.046	0.041	9.745	-0.044	-0.044	0.000	0.000	0.000	0.000
380	A	381	SER	0	0.047	0.011	5.339	0.047	0.047	0.000	0.000	0.000	0.000
381	A	382	ALA	0	-0.001	0.007	7.123	0.038	0.038	0.000	0.000	0.000	0.000
382	A	383	THR	0	-0.049	-0.034	8.349	-0.028	-0.028	0.000	0.000	0.000	0.000
383	A	384	SER	0	-0.061	-0.024	10.369	0.035	0.035	0.000	0.000	0.000	0.000
384	A	385	LEU	0	0.000	0.001	12.412	0.043	0.043	0.000	0.000	0.000	0.000
385	A	386	ASP	-1	-0.844	-0.921	15.689	-0.098	-0.098	0.000	0.000	0.000	0.000
386	A	387	SER	0	-0.012	-0.052	18.386	0.011	0.011	0.000	0.000	0.000	0.000
387	A	388	ARG	0	-0.009	0.018	19.377	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	389	VAL	0	0.003	0.012	18.179	0.014	0.014	0.000	0.000	0.000	0.000
389	A	390	GLN	0	-0.020	-0.030	13.663	0.010	0.010	0.000	0.000	0.000	0.000
390	A	391	GLN	0	0.033	0.021	18.078	0.001	0.001	0.000	0.000	0.000	0.000
391	A	392	ALA	0	-0.045	-0.020	21.317	0.007	0.007	0.000	0.000	0.000	0.000
392	A	393	LEU	0	-0.093	-0.054	16.582	0.021	0.021	0.000	0.000	0.000	0.000
393	A	394	ASP	-1	-0.814	-0.874	17.355	-0.070	-0.070	0.000	0.000	0.000	0.000
394	A	395	GLY	0	-0.078	-0.031	20.368	0.006	0.006	0.000	0.000	0.000	0.000

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