FMO DATABASE

FMODB ID: 4J2VN

Calculation Name: 3AFE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AFE

Chain ID: A

ChEMBL ID:

UniProt ID: P9WJA1

Base Structure: X-ray

Registration Date: 2023-09-24

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	388
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6462870.918286
FMO2-HF: Nuclear repulsion	6314741.527792
FMO2-HF: Total energy	-148129.390494
FMO2-MP2: Total energy	-148566.23693

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:7:ARG)

Summations of interaction energy for fragment #1(A:7:ARG)

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.
-192.968	-183.885	8.279	-6.338	-11.023	-0.06

Interaction energy analysis for fragmet #1(A:7:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.925 / q_NPA : 0.950

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	9	ALA	0	0.046	0.007	3.293	-5.793	-3.463	0.043	-1.049	-1.324	-0.001
4	A	10	GLN	0	0.027	0.003	5.696	-1.030	-1.030	0.000	0.000	0.000	0.000
5	A	11	SER	0	-0.049	-0.005	3.127	-4.728	-3.306	0.181	-0.596	-1.007	-0.004
6	A	12	VAL	0	0.005	0.003	2.693	-0.586	0.536	0.494	-0.313	-1.303	-0.003
7	A	13	LEU	0	-0.010	-0.002	4.738	3.327	3.397	-0.001	-0.008	-0.062	0.000
8	A	14	ALA	0	-0.010	-0.011	7.870	1.817	1.817	0.000	0.000	0.000	0.000
9	A	15	ALA	0	-0.015	-0.016	5.803	2.153	2.153	0.000	0.000	0.000	0.000
10	A	16	ILE	0	0.016	0.007	7.688	1.921	1.921	0.000	0.000	0.000	0.000
11	A	17	ASP	-1	-0.828	-0.928	9.835	-19.448	-19.448	0.000	0.000	0.000	0.000
12	A	18	ASN	0	-0.098	-0.049	10.261	3.621	3.621	0.000	0.000	0.000	0.000
13	A	19	LEU	0	0.022	0.014	8.281	0.646	0.646	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.044	-0.009	12.159	1.636	1.636	0.000	0.000	0.000	0.000
15	A	21	PRO	0	-0.031	-0.025	15.392	1.130	1.130	0.000	0.000	0.000	0.000
16	A	22	GLU	-1	-0.815	-0.910	13.082	-21.483	-21.483	0.000	0.000	0.000	0.000
17	A	23	ILE	0	-0.022	-0.010	13.001	0.859	0.859	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.908	0.957	17.244	15.400	15.400	0.000	0.000	0.000	0.000
19	A	25	ASP	-1	-0.931	-0.960	20.288	-13.548	-13.548	0.000	0.000	0.000	0.000
20	A	26	ARG	1	0.872	0.937	14.462	19.471	19.471	0.000	0.000	0.000	0.000
21	A	27	ALA	0	-0.001	0.012	21.017	0.469	0.469	0.000	0.000	0.000	0.000
22	A	28	GLN	0	-0.021	-0.019	22.816	0.154	0.154	0.000	0.000	0.000	0.000
23	A	29	ALA	0	0.043	0.025	22.686	0.266	0.266	0.000	0.000	0.000	0.000
24	A	30	THR	0	-0.009	-0.014	20.279	0.046	0.046	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.840	-0.913	22.704	-10.942	-10.942	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.882	-0.943	26.073	-10.622	-10.622	0.000	0.000	0.000	0.000
27	A	33	LEU	0	-0.051	-0.028	21.526	0.272	0.272	0.000	0.000	0.000	0.000
28	A	34	ARG	1	0.735	0.864	25.523	10.911	10.911	0.000	0.000	0.000	0.000
29	A	35	ARG	1	0.965	0.971	21.171	13.642	13.642	0.000	0.000	0.000	0.000
30	A	36	LEU	0	0.000	0.013	15.841	0.043	0.043	0.000	0.000	0.000	0.000
31	A	37	PRO	0	0.050	0.025	17.434	0.081	0.081	0.000	0.000	0.000	0.000
32	A	38	ASP	-1	-0.839	-0.924	15.940	-17.805	-17.805	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.970	-0.981	13.862	-19.196	-19.196	0.000	0.000	0.000	0.000
34	A	40	THR	0	0.001	-0.005	12.525	-1.340	-1.340	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.012	0.004	11.397	-2.214	-2.214	0.000	0.000	0.000	0.000
36	A	42	LYS	1	0.961	0.978	9.307	25.743	25.743	0.000	0.000	0.000	0.000
37	A	43	ALA	0	0.017	0.017	7.989	-3.589	-3.589	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.007	-0.018	6.853	-4.432	-4.432	0.000	0.000	0.000	0.000
39	A	45	ASP	-1	-0.888	-0.959	6.506	-42.921	-42.921	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.881	-0.928	3.883	-49.477	-48.954	-0.001	-0.234	-0.289	-0.001
41	A	47	VAL	0	-0.104	-0.044	1.950	-31.344	-31.171	6.144	-3.126	-3.190	-0.045
42	A	48	GLY	0	0.003	-0.002	2.897	-11.436	-9.424	0.892	-0.954	-1.949	-0.004
43	A	49	PHE	0	0.004	-0.004	3.767	6.546	6.587	0.053	0.330	-0.424	0.001
44	A	50	PHE	0	0.011	-0.011	6.864	3.266	3.266	0.000	0.000	0.000	0.000
45	A	51	THR	0	0.024	0.032	3.612	0.592	1.040	0.003	-0.113	-0.338	-0.001
46	A	52	LEU	0	-0.018	0.007	5.651	2.686	2.686	0.000	0.000	0.000	0.000
47	A	53	LEU	0	0.011	-0.004	7.241	1.900	1.900	0.000	0.000	0.000	0.000
48	A	54	GLN	0	-0.027	0.011	8.208	-0.588	-0.588	0.000	0.000	0.000	0.000
49	A	55	PRO	0	0.015	0.012	9.739	-1.646	-1.646	0.000	0.000	0.000	0.000
50	A	56	GLN	0	0.033	0.002	9.500	-2.413	-2.413	0.000	0.000	0.000	0.000
51	A	57	GLN	0	-0.077	-0.039	10.533	-0.584	-0.584	0.000	0.000	0.000	0.000
52	A	58	TRP	0	-0.030	-0.019	10.947	0.342	0.342	0.000	0.000	0.000	0.000
53	A	59	GLY	0	-0.002	-0.004	7.387	-1.473	-1.473	0.000	0.000	0.000	0.000
54	A	60	GLY	0	-0.032	-0.015	5.783	-6.566	-6.566	0.000	0.000	0.000	0.000
55	A	61	LEU	0	-0.033	-0.035	2.543	0.264	1.206	0.471	-0.275	-1.137	-0.002
56	A	62	GLN	0	-0.046	-0.009	6.653	3.313	3.313	0.000	0.000	0.000	0.000
57	A	63	CYS	0	-0.068	-0.025	8.077	1.786	1.786	0.000	0.000	0.000	0.000
58	A	64	ASP	-1	-0.842	-0.926	9.928	-16.674	-16.674	0.000	0.000	0.000	0.000
59	A	65	PRO	0	0.024	0.012	12.630	-0.953	-0.953	0.000	0.000	0.000	0.000
60	A	66	ALA	0	0.019	0.001	14.631	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	67	LEU	0	-0.003	-0.010	10.219	0.064	0.064	0.000	0.000	0.000	0.000
62	A	68	PHE	0	0.025	0.023	10.495	-0.824	-0.824	0.000	0.000	0.000	0.000
63	A	69	PHE	0	0.014	-0.010	12.065	0.127	0.127	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.760	-0.851	13.922	-17.122	-17.122	0.000	0.000	0.000	0.000
65	A	71	ALA	0	0.011	0.015	10.901	0.416	0.416	0.000	0.000	0.000	0.000
66	A	72	THR	0	-0.026	-0.017	12.924	0.856	0.856	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.797	0.919	15.380	16.801	16.801	0.000	0.000	0.000	0.000
68	A	74	ARG	1	0.853	0.908	12.450	21.922	21.922	0.000	0.000	0.000	0.000
69	A	75	LEU	0	0.027	0.025	12.407	0.816	0.816	0.000	0.000	0.000	0.000
70	A	76	ALA	0	-0.004	-0.003	16.521	0.810	0.810	0.000	0.000	0.000	0.000
71	A	77	SER	0	-0.144	-0.056	19.378	1.000	1.000	0.000	0.000	0.000	0.000
72	A	78	VAL	0	-0.052	-0.036	17.645	0.683	0.683	0.000	0.000	0.000	0.000
73	A	79	CYM	-1	-0.796	-0.811	19.090	-15.035	-15.035	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.061	0.027	20.214	-0.585	-0.585	0.000	0.000	0.000	0.000
75	A	81	SER	0	0.004	-0.015	21.726	-0.147	-0.147	0.000	0.000	0.000	0.000
76	A	82	THR	0	0.002	-0.082	15.608	-0.461	-0.461	0.000	0.000	0.000	0.000
77	A	83	GLY	0	-0.002	0.005	16.988	-1.140	-1.140	0.000	0.000	0.000	0.000
78	A	84	TRP	0	-0.051	-0.038	17.851	-0.294	-0.294	0.000	0.000	0.000	0.000
79	A	85	VAL	0	0.017	0.005	16.653	-0.060	-0.060	0.000	0.000	0.000	0.000
80	A	86	SER	0	-0.011	-0.002	13.676	-1.037	-1.037	0.000	0.000	0.000	0.000
81	A	87	SER	0	-0.041	-0.042	14.311	-1.179	-1.179	0.000	0.000	0.000	0.000
82	A	88	ILE	0	-0.014	-0.013	16.076	-0.294	-0.294	0.000	0.000	0.000	0.000
83	A	89	VAL	0	0.021	0.008	13.782	0.187	0.187	0.000	0.000	0.000	0.000
84	A	90	GLY	0	0.005	0.004	12.330	-0.778	-0.778	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.025	-0.012	13.081	-0.435	-0.435	0.000	0.000	0.000	0.000
86	A	92	HIS	0	-0.005	0.019	15.558	1.300	1.300	0.000	0.000	0.000	0.000
87	A	93	ASN	0	0.040	0.014	10.208	2.423	2.423	0.000	0.000	0.000	0.000
88	A	94	TRP	0	-0.034	-0.026	13.959	0.220	0.220	0.000	0.000	0.000	0.000
89	A	95	HIS	0	-0.010	0.002	15.406	0.475	0.475	0.000	0.000	0.000	0.000
90	A	96	LEU	0	0.008	-0.004	15.663	0.950	0.950	0.000	0.000	0.000	0.000
91	A	97	ALA	0	0.016	0.023	15.484	0.476	0.476	0.000	0.000	0.000	0.000
92	A	98	LEU	0	0.002	0.001	17.438	0.678	0.678	0.000	0.000	0.000	0.000
93	A	99	PHE	0	-0.030	-0.013	20.707	0.939	0.939	0.000	0.000	0.000	0.000
94	A	100	ASP	-1	-0.889	-0.943	21.620	-12.402	-12.402	0.000	0.000	0.000	0.000
95	A	101	GLN	0	0.082	0.068	18.281	-0.461	-0.461	0.000	0.000	0.000	0.000
96	A	102	ARG	1	0.919	0.959	20.764	10.964	10.964	0.000	0.000	0.000	0.000
97	A	103	ALA	0	0.010	-0.002	22.060	-0.154	-0.154	0.000	0.000	0.000	0.000
98	A	104	GLN	0	0.019	0.024	16.826	-1.237	-1.237	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.890	-0.939	17.220	-16.712	-16.712	0.000	0.000	0.000	0.000
100	A	106	GLU	-1	-0.831	-0.886	18.683	-12.798	-12.798	0.000	0.000	0.000	0.000
101	A	107	VAL	0	-0.065	-0.029	15.576	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	108	TRP	0	-0.077	-0.053	12.765	-0.651	-0.651	0.000	0.000	0.000	0.000
103	A	109	GLY	0	0.020	0.027	14.217	-0.955	-0.955	0.000	0.000	0.000	0.000
104	A	110	GLU	-1	-0.995	-0.992	16.076	-16.089	-16.089	0.000	0.000	0.000	0.000
105	A	111	ASP	-1	-0.835	-0.903	10.842	-26.541	-26.541	0.000	0.000	0.000	0.000
106	A	112	PRO	0	0.026	0.008	8.705	0.375	0.375	0.000	0.000	0.000	0.000
107	A	113	SER	0	-0.074	-0.027	7.561	-1.060	-1.060	0.000	0.000	0.000	0.000
108	A	114	THR	0	-0.036	-0.028	9.214	1.146	1.146	0.000	0.000	0.000	0.000
109	A	115	ARG	1	0.898	0.953	10.661	23.679	23.679	0.000	0.000	0.000	0.000
110	A	116	ILE	0	0.005	0.003	14.188	1.370	1.370	0.000	0.000	0.000	0.000
111	A	117	SER	0	-0.011	-0.010	17.463	-0.515	-0.515	0.000	0.000	0.000	0.000
112	A	118	SER	0	-0.018	-0.039	20.098	0.431	0.431	0.000	0.000	0.000	0.000
113	A	119	SER	0	-0.001	0.008	23.320	0.223	0.223	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.009	-0.043	21.759	0.182	0.182	0.000	0.000	0.000	0.000
115	A	121	ALA	0	-0.006	0.011	27.828	0.277	0.277	0.000	0.000	0.000	0.000
116	A	122	PRO	0	-0.010	-0.006	31.433	-0.075	-0.075	0.000	0.000	0.000	0.000
117	A	123	MET	0	-0.047	-0.015	31.467	0.344	0.344	0.000	0.000	0.000	0.000
118	A	124	GLY	0	0.023	0.003	34.941	0.124	0.124	0.000	0.000	0.000	0.000
119	A	125	ALA	0	-0.056	-0.029	35.657	0.027	0.027	0.000	0.000	0.000	0.000
120	A	126	GLY	0	0.049	0.040	34.931	-0.087	-0.087	0.000	0.000	0.000	0.000
121	A	127	VAL	0	-0.038	-0.016	35.808	0.132	0.132	0.000	0.000	0.000	0.000
122	A	128	VAL	0	-0.025	-0.013	38.281	-0.121	-0.121	0.000	0.000	0.000	0.000
123	A	129	VAL	0	-0.007	0.006	37.812	0.245	0.245	0.000	0.000	0.000	0.000
124	A	130	ASP	-1	-0.875	-0.938	38.611	-7.698	-7.698	0.000	0.000	0.000	0.000
125	A	131	GLY	0	-0.031	-0.023	36.245	-0.142	-0.142	0.000	0.000	0.000	0.000
126	A	132	GLY	0	-0.028	-0.028	34.096	-0.389	-0.389	0.000	0.000	0.000	0.000
127	A	133	TYR	0	-0.038	-0.012	32.184	0.211	0.211	0.000	0.000	0.000	0.000
128	A	134	LEU	0	0.006	0.017	34.842	-0.159	-0.159	0.000	0.000	0.000	0.000
129	A	135	VAL	0	0.012	0.003	31.656	0.174	0.174	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.021	0.001	34.765	-0.077	-0.077	0.000	0.000	0.000	0.000
131	A	137	GLY	0	0.015	-0.015	34.903	0.047	0.047	0.000	0.000	0.000	0.000
132	A	138	SER	0	-0.016	-0.008	33.631	-0.216	-0.216	0.000	0.000	0.000	0.000
133	A	139	TRP	0	0.014	0.023	29.623	0.179	0.179	0.000	0.000	0.000	0.000
134	A	140	ASN	0	0.032	0.005	30.134	-0.387	-0.387	0.000	0.000	0.000	0.000
135	A	141	TRP	0	-0.001	-0.010	26.679	-0.293	-0.293	0.000	0.000	0.000	0.000
136	A	142	SER	0	0.010	0.006	24.133	-0.431	-0.431	0.000	0.000	0.000	0.000
137	A	143	SER	0	-0.031	-0.042	22.077	-0.151	-0.151	0.000	0.000	0.000	0.000
138	A	144	GLY	0	0.031	0.012	19.151	-0.549	-0.549	0.000	0.000	0.000	0.000
139	A	145	CYS	0	-0.033	0.009	19.217	-0.394	-0.394	0.000	0.000	0.000	0.000
140	A	146	ASP	-1	-0.912	-0.967	20.869	-13.232	-13.232	0.000	0.000	0.000	0.000
141	A	147	HIS	0	-0.110	-0.054	15.847	-0.713	-0.713	0.000	0.000	0.000	0.000
142	A	148	ALA	0	-0.013	0.009	15.923	-1.456	-1.456	0.000	0.000	0.000	0.000
143	A	149	SER	0	0.005	-0.006	17.074	0.641	0.641	0.000	0.000	0.000	0.000
144	A	150	TRP	0	0.043	0.027	18.082	1.106	1.106	0.000	0.000	0.000	0.000
145	A	151	THR	0	0.005	0.017	20.302	-0.633	-0.633	0.000	0.000	0.000	0.000
146	A	152	PHE	0	0.029	0.005	19.235	0.442	0.442	0.000	0.000	0.000	0.000
147	A	153	VAL	0	0.022	0.010	24.057	0.055	0.055	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.036	0.026	27.725	0.020	0.020	0.000	0.000	0.000	0.000
149	A	155	GLY	0	0.009	-0.002	29.809	0.264	0.264	0.000	0.000	0.000	0.000
150	A	156	PRO	0	-0.014	-0.003	33.271	-0.130	-0.130	0.000	0.000	0.000	0.000
151	A	157	VAL	0	0.025	0.016	34.456	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	158	ILE	0	-0.041	-0.025	36.875	0.229	0.229	0.000	0.000	0.000	0.000
153	A	159	LYS	1	0.994	0.986	40.450	7.337	7.337	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.936	-0.974	42.589	-6.782	-6.782	0.000	0.000	0.000	0.000
155	A	161	GLY	0	0.014	0.002	44.754	0.139	0.139	0.000	0.000	0.000	0.000
156	A	162	ARG	1	0.929	0.967	44.717	7.083	7.083	0.000	0.000	0.000	0.000
157	A	163	PRO	0	0.025	-0.001	40.296	-0.122	-0.122	0.000	0.000	0.000	0.000
158	A	164	VAL	0	-0.098	-0.044	39.209	0.157	0.157	0.000	0.000	0.000	0.000
159	A	165	ASP	-1	-0.788	-0.870	34.339	-9.447	-9.447	0.000	0.000	0.000	0.000
160	A	166	PHE	0	-0.027	-0.032	31.475	0.147	0.147	0.000	0.000	0.000	0.000
161	A	167	GLY	0	0.034	0.014	29.799	-0.124	-0.124	0.000	0.000	0.000	0.000
162	A	168	SER	0	-0.028	-0.003	25.573	-0.074	-0.074	0.000	0.000	0.000	0.000
163	A	169	PHE	0	-0.010	-0.009	27.377	0.020	0.020	0.000	0.000	0.000	0.000
164	A	170	LEU	0	0.000	0.010	20.755	-0.130	-0.130	0.000	0.000	0.000	0.000
165	A	171	ILE	0	-0.002	-0.009	24.470	0.330	0.330	0.000	0.000	0.000	0.000
166	A	172	PRO	0	0.073	0.049	22.692	-0.514	-0.514	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.949	0.952	22.132	12.998	12.998	0.000	0.000	0.000	0.000
168	A	174	SER	0	-0.041	-0.025	24.037	0.232	0.232	0.000	0.000	0.000	0.000
169	A	175	GLU	-1	-0.947	-0.975	26.934	-10.265	-10.265	0.000	0.000	0.000	0.000
170	A	176	TYR	0	-0.014	-0.001	22.556	0.159	0.159	0.000	0.000	0.000	0.000
171	A	177	GLU	-1	-0.923	-0.960	28.335	-9.650	-9.650	0.000	0.000	0.000	0.000
172	A	178	ILE	0	0.004	-0.009	23.819	0.055	0.055	0.000	0.000	0.000	0.000
173	A	179	LYS	1	0.878	0.941	28.340	9.197	9.197	0.000	0.000	0.000	0.000
174	A	180	ASP	-1	-0.811	-0.895	29.876	-10.928	-10.928	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.046	-0.038	30.733	0.412	0.412	0.000	0.000	0.000	0.000
176	A	182	TRP	0	-0.065	-0.004	26.938	0.326	0.326	0.000	0.000	0.000	0.000
177	A	183	TYR	0	0.001	-0.002	30.663	-0.148	-0.148	0.000	0.000	0.000	0.000
178	A	184	VAL	0	0.011	0.016	30.048	0.360	0.360	0.000	0.000	0.000	0.000
179	A	185	VAL	0	0.000	-0.012	32.672	-0.064	-0.064	0.000	0.000	0.000	0.000
180	A	186	GLY	0	0.003	-0.007	30.192	0.025	0.025	0.000	0.000	0.000	0.000
181	A	187	LEU	0	-0.009	-0.012	24.319	-0.044	-0.044	0.000	0.000	0.000	0.000
182	A	188	ARG	1	0.938	0.981	26.517	10.107	10.107	0.000	0.000	0.000	0.000
183	A	189	GLY	0	0.112	0.046	23.317	0.066	0.066	0.000	0.000	0.000	0.000
184	A	190	THR	0	-0.091	-0.028	21.974	-0.522	-0.522	0.000	0.000	0.000	0.000
185	A	191	GLY	0	0.078	0.043	22.453	-0.444	-0.444	0.000	0.000	0.000	0.000
186	A	192	SER	0	-0.043	-0.014	24.246	-0.447	-0.447	0.000	0.000	0.000	0.000
187	A	193	ASN	0	0.042	0.019	25.856	1.030	1.030	0.000	0.000	0.000	0.000
188	A	194	THR	0	-0.004	-0.009	27.738	-0.071	-0.071	0.000	0.000	0.000	0.000
189	A	195	LEU	0	-0.027	0.005	25.215	-0.067	-0.067	0.000	0.000	0.000	0.000
190	A	196	VAL	0	-0.038	-0.010	29.360	0.309	0.309	0.000	0.000	0.000	0.000
191	A	197	VAL	0	0.039	0.020	30.022	-0.186	-0.186	0.000	0.000	0.000	0.000
192	A	198	LYS	1	0.904	0.950	32.715	8.254	8.254	0.000	0.000	0.000	0.000
193	A	199	ASP	-1	-0.891	-0.953	35.862	-7.988	-7.988	0.000	0.000	0.000	0.000
194	A	200	VAL	0	0.025	0.019	30.446	0.022	0.022	0.000	0.000	0.000	0.000
195	A	201	PHE	0	-0.022	-0.011	33.035	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	202	VAL	0	0.000	0.002	28.525	-0.351	-0.351	0.000	0.000	0.000	0.000
197	A	203	PRO	0	0.010	0.022	28.544	0.351	0.351	0.000	0.000	0.000	0.000
198	A	204	ARG	1	0.967	0.951	29.872	8.845	8.845	0.000	0.000	0.000	0.000
199	A	205	HIS	0	-0.065	-0.048	25.248	0.283	0.283	0.000	0.000	0.000	0.000
200	A	206	ARG	1	0.862	0.915	23.777	11.559	11.559	0.000	0.000	0.000	0.000
201	A	207	PHE	0	-0.021	0.004	26.374	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	208	LEU	0	-0.012	0.004	23.659	0.022	0.022	0.000	0.000	0.000	0.000
203	A	209	SER	0	-0.024	-0.024	27.415	0.000	0.000	0.000	0.000	0.000	0.000
204	A	210	TYR	0	0.049	0.000	26.208	-0.114	-0.114	0.000	0.000	0.000	0.000
205	A	211	LYS	1	0.928	0.970	29.307	8.705	8.705	0.000	0.000	0.000	0.000
206	A	212	ALA	0	0.039	0.023	29.158	0.028	0.028	0.000	0.000	0.000	0.000
207	A	213	MET	0	-0.023	-0.001	22.777	-0.117	-0.117	0.000	0.000	0.000	0.000
208	A	214	ASN	0	-0.048	-0.030	26.773	-0.062	-0.062	0.000	0.000	0.000	0.000
209	A	215	ASP	-1	-0.920	-0.952	29.163	-9.373	-9.373	0.000	0.000	0.000	0.000
210	A	216	HIS	0	-0.030	-0.007	25.723	-0.224	-0.224	0.000	0.000	0.000	0.000
211	A	217	THR	0	-0.026	-0.027	27.659	-0.060	-0.060	0.000	0.000	0.000	0.000
212	A	218	ALA	0	-0.043	-0.012	24.670	0.102	0.102	0.000	0.000	0.000	0.000
213	A	219	GLY	0	0.070	0.021	25.555	-0.117	-0.117	0.000	0.000	0.000	0.000
214	A	220	GLY	0	0.008	0.024	21.281	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	221	LEU	0	-0.035	-0.020	20.944	-0.566	-0.566	0.000	0.000	0.000	0.000
216	A	222	ALA	0	-0.082	-0.038	22.503	0.019	0.019	0.000	0.000	0.000	0.000
217	A	223	THR	0	-0.054	-0.048	19.376	0.198	0.198	0.000	0.000	0.000	0.000
218	A	224	ASN	0	-0.044	-0.017	16.645	-1.355	-1.355	0.000	0.000	0.000	0.000
219	A	225	SER	0	0.014	-0.002	18.038	0.075	0.075	0.000	0.000	0.000	0.000
220	A	226	ALA	0	-0.004	-0.002	14.409	0.517	0.517	0.000	0.000	0.000	0.000
221	A	227	PRO	0	0.052	0.011	15.620	0.326	0.326	0.000	0.000	0.000	0.000
222	A	228	VAL	0	0.056	0.031	13.380	0.865	0.865	0.000	0.000	0.000	0.000
223	A	229	TYR	0	-0.027	-0.029	12.623	0.245	0.245	0.000	0.000	0.000	0.000
224	A	230	LYS	1	0.952	0.984	18.549	14.130	14.130	0.000	0.000	0.000	0.000
225	A	231	MET	0	-0.066	-0.007	18.561	0.763	0.763	0.000	0.000	0.000	0.000
226	A	232	PRO	0	0.060	0.025	21.484	0.064	0.064	0.000	0.000	0.000	0.000
227	A	233	TRP	0	0.089	0.038	21.169	-0.387	-0.387	0.000	0.000	0.000	0.000
228	A	234	GLY	0	-0.040	-0.050	24.399	-0.113	-0.113	0.000	0.000	0.000	0.000
229	A	235	THR	0	-0.036	-0.047	22.240	0.384	0.384	0.000	0.000	0.000	0.000
230	A	236	MET	0	-0.001	-0.004	18.316	-0.429	-0.429	0.000	0.000	0.000	0.000
231	A	237	HIS	0	0.029	0.008	20.745	0.126	0.126	0.000	0.000	0.000	0.000
232	A	238	PRO	0	-0.004	-0.010	22.568	-0.069	-0.069	0.000	0.000	0.000	0.000
233	A	239	THR	0	-0.004	-0.002	20.023	0.189	0.189	0.000	0.000	0.000	0.000
234	A	240	THR	0	-0.039	0.013	18.342	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	241	ILE	0	0.045	0.033	19.946	-0.261	-0.261	0.000	0.000	0.000	0.000
236	A	242	SER	0	-0.034	-0.026	23.110	0.183	0.183	0.000	0.000	0.000	0.000
237	A	243	ALA	0	0.017	0.005	18.886	0.206	0.206	0.000	0.000	0.000	0.000
238	A	244	PRO	0	0.033	0.013	18.914	0.099	0.099	0.000	0.000	0.000	0.000
239	A	245	ILE	0	0.016	-0.001	20.782	0.329	0.329	0.000	0.000	0.000	0.000
240	A	246	VAL	0	0.001	-0.002	23.047	0.329	0.329	0.000	0.000	0.000	0.000
241	A	247	GLY	0	0.034	0.002	21.119	0.181	0.181	0.000	0.000	0.000	0.000
242	A	248	MET	0	-0.041	-0.001	22.052	0.380	0.380	0.000	0.000	0.000	0.000
243	A	249	ALA	0	-0.030	-0.013	24.701	0.442	0.442	0.000	0.000	0.000	0.000
244	A	250	TYR	0	-0.010	-0.020	23.269	0.268	0.268	0.000	0.000	0.000	0.000
245	A	251	GLY	0	0.041	0.033	24.705	0.137	0.137	0.000	0.000	0.000	0.000
246	A	252	ALA	0	-0.028	-0.019	25.337	0.369	0.369	0.000	0.000	0.000	0.000
247	A	253	TYR	0	-0.014	-0.013	28.049	0.377	0.377	0.000	0.000	0.000	0.000
248	A	254	ALA	0	0.037	0.015	26.385	0.403	0.403	0.000	0.000	0.000	0.000
249	A	255	ALA	0	0.031	0.026	28.432	0.255	0.255	0.000	0.000	0.000	0.000
250	A	256	HIS	0	0.022	0.005	29.694	0.356	0.356	0.000	0.000	0.000	0.000
251	A	257	VAL	0	-0.029	-0.015	31.144	0.387	0.387	0.000	0.000	0.000	0.000
252	A	258	GLU	-1	-0.938	-0.965	27.674	-11.051	-11.051	0.000	0.000	0.000	0.000
253	A	259	HIS	0	-0.073	-0.029	32.392	0.180	0.180	0.000	0.000	0.000	0.000
254	A	260	GLN	0	-0.004	-0.017	34.992	0.551	0.551	0.000	0.000	0.000	0.000
255	A	261	GLY	0	0.023	0.003	36.125	0.265	0.265	0.000	0.000	0.000	0.000
256	A	262	LYS	1	0.882	0.947	35.160	9.149	9.149	0.000	0.000	0.000	0.000
257	A	263	ARG	1	0.945	0.989	39.062	7.660	7.660	0.000	0.000	0.000	0.000
258	A	264	VAL	0	-0.011	-0.012	40.558	0.197	0.197	0.000	0.000	0.000	0.000
259	A	265	ARG	1	0.960	0.981	35.340	8.816	8.816	0.000	0.000	0.000	0.000
260	A	266	ALA	0	-0.002	0.007	42.143	0.150	0.150	0.000	0.000	0.000	0.000
261	A	267	ALA	0	-0.075	-0.024	44.542	0.188	0.188	0.000	0.000	0.000	0.000
262	A	268	PHE	0	-0.011	-0.014	44.601	0.092	0.092	0.000	0.000	0.000	0.000
263	A	269	ALA	0	0.020	0.005	46.743	0.034	0.034	0.000	0.000	0.000	0.000
264	A	270	GLY	0	-0.037	-0.017	49.411	0.157	0.157	0.000	0.000	0.000	0.000
265	A	271	GLU	-1	-0.894	-0.962	51.046	-6.032	-6.032	0.000	0.000	0.000	0.000
266	A	272	LYS	1	0.917	0.965	51.929	6.140	6.140	0.000	0.000	0.000	0.000
267	A	273	ALA	0	-0.032	0.013	50.462	0.053	0.053	0.000	0.000	0.000	0.000
268	A	274	LYS	1	0.947	0.971	49.681	6.146	6.146	0.000	0.000	0.000	0.000
269	A	275	ASP	-1	-0.817	-0.908	47.198	-6.894	-6.894	0.000	0.000	0.000	0.000
270	A	276	ASP	-1	-0.911	-0.979	44.308	-7.206	-7.206	0.000	0.000	0.000	0.000
271	A	277	PRO	0	0.025	0.002	44.166	-0.209	-0.209	0.000	0.000	0.000	0.000
272	A	278	PHE	0	0.055	0.013	43.725	-0.176	-0.176	0.000	0.000	0.000	0.000
273	A	279	ALA	0	-0.028	-0.010	40.813	-0.182	-0.182	0.000	0.000	0.000	0.000
274	A	280	LYS	1	0.943	0.968	39.227	7.174	7.174	0.000	0.000	0.000	0.000
275	A	281	VAL	0	0.011	0.018	39.012	-0.186	-0.186	0.000	0.000	0.000	0.000
276	A	282	ARG	1	0.954	0.996	38.386	7.612	7.612	0.000	0.000	0.000	0.000
277	A	283	ILE	0	-0.021	-0.011	34.194	-0.206	-0.206	0.000	0.000	0.000	0.000
278	A	284	ALA	0	-0.001	-0.003	34.543	-0.292	-0.292	0.000	0.000	0.000	0.000
279	A	285	GLU	-1	-0.944	-0.970	35.184	-7.996	-7.996	0.000	0.000	0.000	0.000
280	A	286	ALA	0	0.047	0.031	33.161	-0.179	-0.179	0.000	0.000	0.000	0.000
281	A	287	ALA	0	0.000	0.000	30.602	-0.311	-0.311	0.000	0.000	0.000	0.000
282	A	288	SER	0	0.005	0.009	30.388	-0.303	-0.303	0.000	0.000	0.000	0.000
283	A	289	ASP	-1	-0.925	-0.969	31.797	-9.088	-9.088	0.000	0.000	0.000	0.000
284	A	290	ILE	0	-0.055	-0.040	26.646	-0.214	-0.214	0.000	0.000	0.000	0.000
285	A	291	ASP	-1	-0.870	-0.917	26.945	-11.438	-11.438	0.000	0.000	0.000	0.000
286	A	292	ALA	0	-0.014	-0.004	27.408	-0.250	-0.250	0.000	0.000	0.000	0.000
287	A	293	ALA	0	-0.066	-0.040	27.678	-0.042	-0.042	0.000	0.000	0.000	0.000
288	A	294	TRP	0	0.046	0.016	18.349	-0.065	-0.065	0.000	0.000	0.000	0.000
289	A	295	ARG	1	0.888	0.932	24.143	10.574	10.574	0.000	0.000	0.000	0.000
290	A	296	GLN	0	0.012	0.017	25.543	0.017	0.017	0.000	0.000	0.000	0.000
291	A	297	LEU	0	-0.039	-0.001	22.569	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	298	ILE	0	-0.010	0.000	17.896	-0.274	-0.274	0.000	0.000	0.000	0.000
293	A	299	GLY	0	0.033	0.016	21.627	-0.298	-0.298	0.000	0.000	0.000	0.000
294	A	300	ASN	0	-0.010	-0.007	24.186	0.195	0.195	0.000	0.000	0.000	0.000
295	A	301	VAL	0	0.006	0.012	18.554	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	302	SER	0	0.000	-0.011	19.914	-0.539	-0.539	0.000	0.000	0.000	0.000
297	A	303	ASP	-1	-0.938	-0.963	20.953	-11.466	-11.466	0.000	0.000	0.000	0.000
298	A	304	GLU	-1	-0.871	-0.935	22.708	-12.214	-12.214	0.000	0.000	0.000	0.000
299	A	305	TYR	0	0.058	0.004	14.371	0.008	0.008	0.000	0.000	0.000	0.000
300	A	306	ALA	0	-0.018	-0.003	20.229	-0.076	-0.076	0.000	0.000	0.000	0.000
301	A	307	LEU	0	-0.053	-0.024	21.726	0.335	0.335	0.000	0.000	0.000	0.000
302	A	308	LEU	0	0.013	0.011	20.639	0.175	0.175	0.000	0.000	0.000	0.000
303	A	309	ALA	0	-0.054	-0.018	18.469	0.023	0.023	0.000	0.000	0.000	0.000
304	A	310	ALA	0	-0.024	-0.009	20.206	0.015	0.015	0.000	0.000	0.000	0.000
305	A	311	GLY	0	-0.042	-0.021	23.288	0.512	0.512	0.000	0.000	0.000	0.000
306	A	312	LYS	1	0.907	0.961	25.186	10.213	10.213	0.000	0.000	0.000	0.000
307	A	313	GLU	-1	-0.896	-0.951	26.219	-9.965	-9.965	0.000	0.000	0.000	0.000
308	A	314	ILE	0	-0.044	-0.021	23.810	0.130	0.130	0.000	0.000	0.000	0.000
309	A	315	PRO	0	0.005	0.007	28.286	0.195	0.195	0.000	0.000	0.000	0.000
310	A	316	PHE	0	0.018	-0.006	31.041	-0.230	-0.230	0.000	0.000	0.000	0.000
311	A	317	GLU	-1	-0.779	-0.888	32.931	-9.330	-9.330	0.000	0.000	0.000	0.000
312	A	318	LEU	0	0.018	0.033	26.624	0.026	0.026	0.000	0.000	0.000	0.000
313	A	319	ARG	1	0.945	0.962	27.876	10.170	10.170	0.000	0.000	0.000	0.000
314	A	320	ALA	0	-0.016	0.001	29.757	-0.091	-0.091	0.000	0.000	0.000	0.000
315	A	321	ARG	1	0.854	0.900	30.103	9.774	9.774	0.000	0.000	0.000	0.000
316	A	322	ALA	0	0.008	0.011	26.638	-0.040	-0.040	0.000	0.000	0.000	0.000
317	A	323	ARG	1	0.875	0.932	28.433	10.257	10.257	0.000	0.000	0.000	0.000
318	A	324	ARG	1	0.813	0.913	30.175	9.240	9.240	0.000	0.000	0.000	0.000
319	A	325	ASP	-1	-0.759	-0.890	29.051	-9.846	-9.846	0.000	0.000	0.000	0.000
320	A	326	GLN	0	0.036	0.013	25.679	0.141	0.141	0.000	0.000	0.000	0.000
321	A	327	VAL	0	-0.027	0.001	27.993	-0.113	-0.113	0.000	0.000	0.000	0.000
322	A	328	ARG	1	0.841	0.931	30.713	9.023	9.023	0.000	0.000	0.000	0.000
323	A	329	ALA	0	0.025	0.010	26.956	0.156	0.156	0.000	0.000	0.000	0.000
324	A	330	THR	0	-0.002	-0.011	27.942	-0.167	-0.167	0.000	0.000	0.000	0.000
325	A	331	GLY	0	0.007	0.001	29.192	0.089	0.089	0.000	0.000	0.000	0.000
326	A	332	ARG	1	0.873	0.931	31.064	9.826	9.826	0.000	0.000	0.000	0.000
327	A	333	SER	0	0.013	0.015	27.822	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	334	ILE	0	0.013	0.007	29.951	0.070	0.070	0.000	0.000	0.000	0.000
329	A	335	ALA	0	-0.001	0.014	32.279	0.203	0.203	0.000	0.000	0.000	0.000
330	A	336	SER	0	-0.015	-0.023	31.808	0.258	0.258	0.000	0.000	0.000	0.000
331	A	337	ILE	0	-0.003	0.002	28.366	0.141	0.141	0.000	0.000	0.000	0.000
332	A	338	ASP	-1	-0.837	-0.894	32.678	-8.865	-8.865	0.000	0.000	0.000	0.000
333	A	339	ARG	1	0.960	0.978	36.193	8.607	8.607	0.000	0.000	0.000	0.000
334	A	340	LEU	0	-0.045	-0.012	31.747	0.177	0.177	0.000	0.000	0.000	0.000
335	A	341	PHE	0	-0.003	-0.012	34.598	0.060	0.060	0.000	0.000	0.000	0.000
336	A	342	GLU	-1	-0.937	-0.955	36.161	-7.488	-7.488	0.000	0.000	0.000	0.000
337	A	343	ALA	0	-0.057	-0.033	38.465	0.168	0.168	0.000	0.000	0.000	0.000
338	A	344	SER	0	-0.034	-0.045	35.691	0.043	0.043	0.000	0.000	0.000	0.000
339	A	345	GLY	0	-0.052	-0.003	38.025	0.049	0.049	0.000	0.000	0.000	0.000
340	A	346	ALA	0	0.028	-0.006	39.806	-0.140	-0.140	0.000	0.000	0.000	0.000
341	A	347	THR	0	-0.002	-0.004	37.133	0.037	0.037	0.000	0.000	0.000	0.000
342	A	348	ALA	0	0.007	-0.004	35.428	-0.243	-0.243	0.000	0.000	0.000	0.000
343	A	349	LEU	0	0.008	-0.002	35.738	-0.159	-0.159	0.000	0.000	0.000	0.000
344	A	350	SER	0	-0.009	0.012	35.613	-0.045	-0.045	0.000	0.000	0.000	0.000
345	A	351	ASN	0	0.059	0.017	33.319	-0.205	-0.205	0.000	0.000	0.000	0.000
346	A	352	GLU	-1	-0.906	-0.951	30.780	-9.758	-9.758	0.000	0.000	0.000	0.000
347	A	353	ALA	0	-0.079	-0.028	30.428	-0.290	-0.290	0.000	0.000	0.000	0.000
348	A	354	PRO	0	0.024	-0.001	26.814	-0.021	-0.021	0.000	0.000	0.000	0.000
349	A	355	ILE	0	0.016	0.011	28.779	-0.111	-0.111	0.000	0.000	0.000	0.000
350	A	356	GLN	0	0.055	0.047	30.921	0.028	0.028	0.000	0.000	0.000	0.000
351	A	357	ARG	1	0.890	0.943	25.624	11.940	11.940	0.000	0.000	0.000	0.000
352	A	358	PHE	0	0.015	0.012	23.721	0.018	0.018	0.000	0.000	0.000	0.000
353	A	359	TRP	0	-0.034	-0.012	28.356	-0.019	-0.019	0.000	0.000	0.000	0.000
354	A	360	ARG	1	0.767	0.854	30.202	10.462	10.462	0.000	0.000	0.000	0.000
355	A	361	ASP	-1	-0.816	-0.902	25.802	-12.229	-12.229	0.000	0.000	0.000	0.000
356	A	362	ALA	0	0.025	-0.001	27.881	-0.108	-0.108	0.000	0.000	0.000	0.000
357	A	363	HIS	1	0.765	0.852	28.819	9.509	9.509	0.000	0.000	0.000	0.000
358	A	364	ALA	0	-0.013	0.018	29.272	0.256	0.256	0.000	0.000	0.000	0.000
359	A	365	GLY	0	0.073	0.025	27.347	0.020	0.020	0.000	0.000	0.000	0.000
360	A	366	ARG	1	0.883	0.932	28.060	9.412	9.412	0.000	0.000	0.000	0.000
361	A	367	VAL	0	-0.045	-0.012	30.875	0.221	0.221	0.000	0.000	0.000	0.000
362	A	368	HIS	0	0.045	0.052	25.732	0.477	0.477	0.000	0.000	0.000	0.000
363	A	369	ALA	0	0.078	0.031	29.858	0.186	0.186	0.000	0.000	0.000	0.000
364	A	370	ALA	0	-0.011	-0.009	27.132	0.250	0.250	0.000	0.000	0.000	0.000
365	A	371	ASN	0	0.013	0.012	27.391	-0.117	-0.117	0.000	0.000	0.000	0.000
366	A	372	ASP	-1	-0.899	-0.947	30.576	-8.458	-8.458	0.000	0.000	0.000	0.000
367	A	373	PRO	0	-0.020	-0.020	34.148	-0.032	-0.032	0.000	0.000	0.000	0.000
368	A	374	GLU	-1	-0.895	-0.945	35.557	-7.619	-7.619	0.000	0.000	0.000	0.000
369	A	375	ARG	1	0.848	0.933	33.545	9.003	9.003	0.000	0.000	0.000	0.000
370	A	376	ALA	0	-0.019	-0.011	32.575	0.022	0.022	0.000	0.000	0.000	0.000
371	A	377	TYR	0	-0.023	-0.031	34.473	0.062	0.062	0.000	0.000	0.000	0.000
372	A	378	VAL	0	0.011	0.021	37.394	0.147	0.147	0.000	0.000	0.000	0.000
373	A	379	ILE	0	-0.041	-0.013	33.643	0.080	0.080	0.000	0.000	0.000	0.000
374	A	380	PHE	0	0.021	-0.004	35.462	0.037	0.037	0.000	0.000	0.000	0.000
375	A	381	GLY	0	0.034	0.019	37.232	0.110	0.110	0.000	0.000	0.000	0.000
376	A	382	ASN	0	-0.001	-0.015	40.162	0.279	0.279	0.000	0.000	0.000	0.000
377	A	383	HIS	0	-0.003	-0.015	37.799	0.052	0.052	0.000	0.000	0.000	0.000
378	A	384	GLU	-1	-0.948	-0.966	39.764	-7.768	-7.768	0.000	0.000	0.000	0.000
379	A	385	PHE	0	-0.060	-0.036	41.963	0.187	0.187	0.000	0.000	0.000	0.000
380	A	386	GLY	0	-0.017	0.006	43.650	0.185	0.185	0.000	0.000	0.000	0.000
381	A	387	LEU	0	-0.075	-0.020	43.884	0.034	0.034	0.000	0.000	0.000	0.000
382	A	388	PRO	0	0.010	0.003	42.423	-0.179	-0.179	0.000	0.000	0.000	0.000
383	A	389	PRO	0	0.074	0.035	37.437	0.002	0.002	0.000	0.000	0.000	0.000
384	A	390	GLY	0	-0.031	-0.009	38.231	0.084	0.084	0.000	0.000	0.000	0.000
385	A	391	ASP	-1	-0.762	-0.880	35.350	-8.956	-8.956	0.000	0.000	0.000	0.000
386	A	392	THR	0	-0.100	-0.060	32.475	-0.066	-0.066	0.000	0.000	0.000	0.000
387	A	393	MET	0	-0.018	0.018	29.133	-0.440	-0.440	0.000	0.000	0.000	0.000
388	A	394	VAL	0	0.009	0.016	26.885	0.135	0.135	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ARG)