FMO DATABASE

FMODB ID: YNQ92

Calculation Name: 1J6U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J6U

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WY73

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	OptHSide
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	430
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8063681.941525
FMO2-HF: Nuclear repulsion	7894004.411021
FMO2-HF: Total energy	-169677.530505
FMO2-MP2: Total energy	-170180.688295

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-23.424	-15.999	7.018	-5.419	-9.023	-0.034

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.014

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	2	LYS	1	0.863	0.950	3.870	-3.646	-0.985	-0.017	-1.296	-1.347	0.004
4	A	3	ILE	0	-0.046	-0.033	5.657	-0.785	-0.712	-0.001	-0.003	-0.069	0.000
5	A	4	HIS	0	0.039	0.029	8.958	0.126	0.126	0.000	0.000	0.000	0.000
6	A	5	PHE	0	-0.003	-0.017	9.949	-0.064	-0.064	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.006	0.000	14.441	0.045	0.045	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.023	-0.018	17.999	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	8	ILE	0	-0.051	-0.027	12.776	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.031	0.011	17.068	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.017	0.026	19.977	0.013	0.013	0.000	0.000	0.000	0.000
12	A	11	ILE	0	0.009	0.015	20.170	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.034	0.009	20.368	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	13	MET	0	-0.030	-0.007	16.682	-0.061	-0.061	0.000	0.000	0.000	0.000
15	A	14	SER	0	0.038	0.019	15.838	-0.074	-0.074	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.012	0.028	15.210	-0.088	-0.088	0.000	0.000	0.000	0.000
17	A	16	VAL	0	-0.008	-0.009	13.000	-0.095	-0.095	0.000	0.000	0.000	0.000
18	A	17	ALA	0	0.018	0.004	11.522	-0.169	-0.169	0.000	0.000	0.000	0.000
19	A	18	LEU	0	0.000	0.001	10.481	-0.260	-0.260	0.000	0.000	0.000	0.000
20	A	19	HIS	0	0.023	0.062	11.086	-0.216	-0.216	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.754	-0.853	7.352	-2.275	-2.275	0.000	0.000	0.000	0.000
22	A	21	PHE	0	-0.013	-0.005	6.611	-1.072	-1.072	0.000	0.000	0.000	0.000
23	A	22	SER	0	-0.031	-0.030	7.421	-0.377	-0.377	0.000	0.000	0.000	0.000
24	A	23	ASN	0	-0.106	-0.048	6.644	0.545	0.545	0.000	0.000	0.000	0.000
25	A	24	GLY	0	0.002	0.003	4.119	-0.620	-0.332	-0.001	-0.091	-0.196	0.000
26	A	25	ASN	0	-0.025	-0.016	2.203	-17.959	-14.774	5.852	-3.839	-5.198	-0.039
27	A	26	ASP	-1	-0.902	-0.938	2.862	2.128	3.222	1.175	-0.194	-2.075	0.001
28	A	27	VAL	0	-0.014	-0.010	3.701	0.343	0.467	0.010	0.004	-0.138	0.000
29	A	28	TYR	0	0.056	0.001	7.274	0.157	0.157	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.011	-0.010	10.647	-0.081	-0.081	0.000	0.000	0.000	0.000
31	A	30	SER	0	-0.026	-0.038	14.080	0.031	0.031	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.014	-0.037	17.747	-0.066	-0.066	0.000	0.000	0.000	0.000
33	A	32	ILE	0	0.047	0.025	20.949	0.023	0.023	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.928	-0.951	24.493	-0.092	-0.092	0.000	0.000	0.000	0.000
35	A	34	GLH	0	-0.056	-0.029	21.327	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.003	-0.029	22.217	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.843	-0.924	23.054	-0.246	-0.246	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.865	0.940	18.975	0.341	0.341	0.000	0.000	0.000	0.000
39	A	38	THR	0	0.024	0.008	18.346	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.000	0.002	18.560	0.001	0.001	0.000	0.000	0.000	0.000
41	A	40	TYR	0	-0.036	-0.053	16.950	0.033	0.033	0.000	0.000	0.000	0.000
42	A	41	LEU	0	0.021	-0.013	13.966	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	42	ARG	0	0.085	0.074	14.297	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.890	0.961	15.752	0.207	0.207	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.032	-0.009	12.852	0.006	0.006	0.000	0.000	0.000	0.000
46	A	45	GLY	0	-0.040	-0.010	12.321	-0.070	-0.070	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.051	-0.009	9.908	0.052	0.052	0.000	0.000	0.000	0.000
48	A	47	PRO	0	-0.003	-0.008	10.263	0.034	0.034	0.000	0.000	0.000	0.000
49	A	48	ILE	0	-0.029	-0.017	13.105	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	49	PHE	0	-0.004	-0.007	13.718	0.014	0.014	0.000	0.000	0.000	0.000
51	A	50	VAL	0	-0.019	0.026	18.507	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	51	PRO	0	-0.022	-0.013	22.029	0.012	0.012	0.000	0.000	0.000	0.000
53	A	52	HIS	0	-0.061	-0.049	20.286	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	53	SER	0	0.012	-0.028	21.542	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	54	ALA	0	-0.041	-0.005	20.597	0.008	0.008	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.850	-0.906	19.837	0.151	0.151	0.000	0.000	0.000	0.000
57	A	56	ASN	0	-0.145	-0.079	17.246	0.065	0.065	0.000	0.000	0.000	0.000
58	A	57	TRP	0	-0.048	-0.041	14.898	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	58	TYR	0	-0.026	-0.026	11.344	0.041	0.041	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.893	-0.937	10.440	0.831	0.831	0.000	0.000	0.000	0.000
61	A	60	PRO	0	-0.036	-0.001	8.936	0.221	0.221	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.818	-0.902	5.618	-0.208	-0.208	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.050	-0.041	9.070	-0.189	-0.189	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.021	0.025	10.992	0.120	0.120	0.000	0.000	0.000	0.000
65	A	64	ILE	0	-0.007	0.008	11.415	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.921	0.966	15.336	0.231	0.231	0.000	0.000	0.000	0.000
67	A	66	THR	0	0.016	0.002	19.052	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	67	PRO	0	-0.017	-0.019	21.756	0.018	0.018	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.001	0.007	24.945	0.015	0.015	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.076	-0.020	21.219	0.018	0.018	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.886	0.898	24.623	0.058	0.058	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.799	-0.906	25.650	-0.099	-0.099	0.000	0.000	0.000	0.000
73	A	72	ASP	-1	-0.841	-0.865	26.814	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	73	ASN	0	-0.004	0.001	22.806	0.025	0.025	0.000	0.000	0.000	0.000
75	A	74	PRO	0	0.064	0.024	23.832	0.001	0.001	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.665	-0.789	18.472	0.001	0.001	0.000	0.000	0.000	0.000
77	A	76	ILE	0	0.000	0.004	19.577	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.006	0.000	21.372	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	78	ARG	1	0.911	0.953	17.925	-0.217	-0.217	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.058	0.034	17.391	0.007	0.007	0.000	0.000	0.000	0.000
81	A	80	ARG	1	0.824	0.891	18.395	0.096	0.096	0.000	0.000	0.000	0.000
82	A	81	MET	0	-0.109	-0.057	21.065	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.877	-0.926	16.252	0.158	0.158	0.000	0.000	0.000	0.000
84	A	83	ARG	1	0.803	0.900	17.219	0.017	0.017	0.000	0.000	0.000	0.000
85	A	84	VAL	0	0.046	0.039	12.872	-0.038	-0.038	0.000	0.000	0.000	0.000
86	A	85	PRO	0	-0.024	-0.001	11.984	0.014	0.014	0.000	0.000	0.000	0.000
87	A	86	ILE	0	0.004	-0.015	14.302	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	87	GLU	-1	-0.843	-0.924	13.599	-0.526	-0.526	0.000	0.000	0.000	0.000
89	A	88	ASN	0	-0.023	-0.009	16.546	0.032	0.032	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.950	0.947	17.357	0.251	0.251	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.002	0.017	17.609	-0.045	-0.045	0.000	0.000	0.000	0.000
92	A	91	HIS	0	-0.023	-0.030	16.655	0.024	0.024	0.000	0.000	0.000	0.000
93	A	92	TYR	0	0.012	-0.020	8.872	0.010	0.010	0.000	0.000	0.000	0.000
94	A	93	PHE	0	-0.016	0.008	14.336	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.909	0.955	16.224	0.285	0.285	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.783	-0.874	13.501	-0.372	-0.372	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.055	-0.047	11.597	-0.064	-0.064	0.000	0.000	0.000	0.000
98	A	97	LEU	0	-0.008	0.010	13.259	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	98	LYS	1	0.802	0.887	15.024	0.358	0.358	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.808	0.887	8.450	1.082	1.082	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.841	-0.928	12.575	-0.715	-0.715	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.839	0.948	14.653	0.267	0.267	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.809	0.912	15.703	0.541	0.541	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.855	-0.897	19.781	-0.193	-0.193	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.857	-0.920	20.503	-0.331	-0.331	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.011	-0.006	23.623	0.025	0.025	0.000	0.000	0.000	0.000
107	A	106	ALA	0	0.026	0.021	25.073	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	107	VAL	0	-0.022	-0.005	26.498	0.023	0.023	0.000	0.000	0.000	0.000
109	A	108	THR	0	-0.006	-0.026	28.155	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.049	0.017	30.387	0.008	0.008	0.000	0.000	0.000	0.000
111	A	110	THR	0	-0.053	-0.008	33.028	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	111	ASP	-1	-0.851	-0.921	35.028	-0.119	-0.119	0.000	0.000	0.000	0.000
113	A	112	GLY	0	0.009	0.013	35.353	0.001	0.001	0.000	0.000	0.000	0.000
114	A	113	LYS	1	0.826	0.928	29.049	0.173	0.173	0.000	0.000	0.000	0.000
115	A	114	THR	0	0.010	0.000	27.678	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	115	THR	0	-0.006	-0.009	29.470	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	116	THR	0	0.012	0.006	31.757	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	117	THR	0	0.011	-0.012	25.681	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	118	ALA	0	-0.003	0.004	27.535	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	119	MET	0	-0.050	-0.014	28.594	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	120	VAL	0	0.020	0.015	27.850	0.003	0.003	0.000	0.000	0.000	0.000
122	A	121	ALA	0	0.015	0.005	25.026	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	122	HIS	0	-0.033	-0.021	26.667	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	123	VAL	0	0.015	0.011	28.968	0.004	0.004	0.000	0.000	0.000	0.000
125	A	124	LEU	0	0.013	0.005	25.807	0.004	0.004	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.790	0.879	23.355	0.314	0.314	0.000	0.000	0.000	0.000
127	A	126	HIS	0	-0.043	-0.019	26.945	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	127	LEU	0	-0.104	-0.050	30.176	0.010	0.010	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.908	0.946	27.291	0.165	0.165	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.941	0.974	26.076	0.188	0.188	0.000	0.000	0.000	0.000
131	A	130	SER	0	-0.006	-0.004	20.511	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	131	PRO	0	0.026	0.024	20.997	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	132	THR	0	-0.021	0.003	16.014	-0.048	-0.048	0.000	0.000	0.000	0.000
134	A	133	VAL	0	-0.017	-0.019	18.776	0.047	0.047	0.000	0.000	0.000	0.000
135	A	134	PHE	0	0.010	0.006	14.725	-0.053	-0.053	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.019	-0.022	20.266	0.041	0.041	0.000	0.000	0.000	0.000
137	A	136	GLY	0	0.000	0.010	22.621	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	137	GLY	0	-0.025	-0.057	24.629	0.031	0.031	0.000	0.000	0.000	0.000
139	A	138	ILE	0	0.023	0.021	22.806	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	139	MET	0	-0.005	-0.003	25.152	0.033	0.033	0.000	0.000	0.000	0.000
141	A	140	ASP	-1	-0.849	-0.914	25.357	-0.220	-0.220	0.000	0.000	0.000	0.000
142	A	141	SER	0	-0.026	-0.003	25.689	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	142	LEU	0	-0.056	-0.026	21.653	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-0.896	-0.941	16.676	-0.638	-0.638	0.000	0.000	0.000	0.000
145	A	144	HIS	0	0.021	0.011	15.327	0.031	0.031	0.000	0.000	0.000	0.000
146	A	145	GLY	0	0.009	0.006	18.920	0.006	0.006	0.000	0.000	0.000	0.000
147	A	146	ASN	0	-0.023	-0.005	19.032	0.013	0.013	0.000	0.000	0.000	0.000
148	A	147	TYR	0	0.006	-0.027	13.633	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	148	GLU	-1	-0.769	-0.858	17.758	-0.350	-0.350	0.000	0.000	0.000	0.000
150	A	149	LYS	1	0.937	0.984	10.928	1.165	1.165	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.027	0.019	15.854	0.045	0.045	0.000	0.000	0.000	0.000
152	A	151	ASN	0	-0.068	-0.059	17.035	-0.050	-0.050	0.000	0.000	0.000	0.000
153	A	152	GLY	0	0.017	0.020	18.415	0.032	0.032	0.000	0.000	0.000	0.000
154	A	153	PRO	0	-0.027	-0.003	20.330	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	154	VAL	0	-0.006	-0.003	18.108	-0.035	-0.035	0.000	0.000	0.000	0.000
156	A	155	VAL	0	-0.014	-0.009	20.768	0.035	0.035	0.000	0.000	0.000	0.000
157	A	156	TYR	0	-0.070	-0.088	21.053	-0.037	-0.037	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.736	-0.843	23.144	-0.214	-0.214	0.000	0.000	0.000	0.000
159	A	158	LEU	0	0.014	0.002	23.527	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.836	-0.888	25.703	-0.173	-0.173	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.795	-0.870	27.708	-0.151	-0.151	0.000	0.000	0.000	0.000
162	A	161	SER	0	-0.008	-0.015	29.412	0.019	0.019	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.899	-0.956	24.389	-0.235	-0.235	0.000	0.000	0.000	0.000
164	A	163	GLU	-1	-0.680	-0.825	28.283	-0.132	-0.132	0.000	0.000	0.000	0.000
165	A	164	PHE	0	-0.036	-0.019	20.696	0.000	0.000	0.000	0.000	0.000	0.000
166	A	165	PHE	0	0.047	0.022	25.326	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	166	SER	0	-0.052	-0.024	26.550	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	167	GLU	-1	-0.875	-0.915	24.087	-0.162	-0.162	0.000	0.000	0.000	0.000
169	A	168	PHE	0	-0.056	-0.033	20.174	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	169	SER	0	-0.025	-0.015	23.906	0.016	0.016	0.000	0.000	0.000	0.000
171	A	170	PRO	0	0.003	0.021	24.668	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	171	ASN	0	0.015	0.009	25.207	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	TYR	0	-0.032	-0.063	27.729	0.020	0.020	0.000	0.000	0.000	0.000
174	A	173	LEU	0	0.031	0.026	28.417	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	174	ILE	0	-0.025	0.001	30.546	0.013	0.013	0.000	0.000	0.000	0.000
176	A	175	ILE	0	0.014	0.005	32.035	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	176	THR	0	-0.078	-0.076	33.908	0.006	0.006	0.000	0.000	0.000	0.000
178	A	177	ASN	0	-0.005	-0.021	36.319	0.007	0.007	0.000	0.000	0.000	0.000
179	A	178	ALA	0	0.009	0.007	36.530	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.886	0.933	38.111	0.108	0.108	0.000	0.000	0.000	0.000
181	A	180	GLY	0	0.001	-0.009	37.780	0.005	0.005	0.000	0.000	0.000	0.000
182	A	181	ASP	-1	-0.885	-0.949	37.780	-0.106	-0.106	0.000	0.000	0.000	0.000
183	A	182	HIS	1	0.776	0.877	35.107	0.113	0.113	0.000	0.000	0.000	0.000
184	A	183	LEU	0	0.026	0.028	35.355	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	184	GLU	-1	-0.841	-0.902	34.805	-0.104	-0.104	0.000	0.000	0.000	0.000
186	A	185	ASN	0	-0.021	-0.007	29.337	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	186	TYR	0	-0.001	-0.022	31.904	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	187	GLY	0	-0.023	-0.012	35.306	0.007	0.007	0.000	0.000	0.000	0.000
189	A	188	ASN	0	-0.042	-0.037	37.536	0.004	0.004	0.000	0.000	0.000	0.000
190	A	189	SER	0	0.026	0.018	38.842	0.005	0.005	0.000	0.000	0.000	0.000
191	A	190	LEU	0	0.072	0.026	39.184	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	191	THR	0	0.001	-0.003	40.321	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	192	ARG	1	0.786	0.890	33.015	0.109	0.109	0.000	0.000	0.000	0.000
194	A	193	TYR	0	-0.001	0.005	34.654	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.963	0.979	36.054	0.078	0.078	0.000	0.000	0.000	0.000
196	A	195	SER	0	-0.019	-0.025	36.237	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	196	ALA	0	-0.025	-0.009	32.013	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	197	PHE	0	0.073	0.020	32.499	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	198	GLU	-1	-0.857	-0.927	34.295	-0.100	-0.100	0.000	0.000	0.000	0.000
200	A	199	LYS	1	0.718	0.837	27.898	0.157	0.157	0.000	0.000	0.000	0.000
201	A	200	ILE	0	0.032	0.034	27.563	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	201	SER	0	-0.010	-0.009	30.699	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	202	ARG	1	0.891	0.941	33.254	0.113	0.113	0.000	0.000	0.000	0.000
204	A	203	ASN	0	-0.142	-0.067	28.173	0.006	0.006	0.000	0.000	0.000	0.000
205	A	204	THR	0	0.016	0.008	28.604	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	205	ASP	-1	-0.900	-0.933	29.382	-0.143	-0.143	0.000	0.000	0.000	0.000
207	A	206	LEU	0	-0.054	-0.023	31.948	0.009	0.009	0.000	0.000	0.000	0.000
208	A	207	VAL	0	0.020	0.004	32.745	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	208	VAL	0	-0.046	-0.023	34.565	0.009	0.009	0.000	0.000	0.000	0.000
210	A	209	THR	0	-0.017	0.002	36.048	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	210	PHE	0	0.031	0.031	38.649	0.006	0.006	0.000	0.000	0.000	0.000
212	A	211	ALA	0	0.012	0.006	41.156	0.003	0.003	0.000	0.000	0.000	0.000
213	A	212	GLU	-1	-0.866	-0.963	44.476	-0.076	-0.076	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.766	-0.863	40.981	-0.103	-0.103	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.971	-0.984	43.376	-0.083	-0.083	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.053	-0.041	39.688	0.002	0.002	0.000	0.000	0.000	0.000
217	A	216	THR	0	0.055	0.013	37.989	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	217	SER	0	-0.053	-0.019	40.054	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	218	HIS	0	-0.062	-0.045	41.394	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	LEU	0	-0.062	-0.028	36.872	0.001	0.001	0.000	0.000	0.000	0.000
221	A	220	GLY	0	-0.031	-0.012	38.297	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.830	-0.891	36.786	-0.107	-0.107	0.000	0.000	0.000	0.000
223	A	222	VAL	0	-0.071	-0.031	38.436	0.006	0.006	0.000	0.000	0.000	0.000
224	A	223	THR	0	0.027	-0.005	39.919	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	224	PHE	0	-0.017	-0.004	38.252	0.002	0.002	0.000	0.000	0.000	0.000
226	A	225	GLY	0	0.062	0.026	43.014	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	226	VAL	0	-0.072	-0.033	45.555	0.000	0.000	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.946	0.953	48.426	0.064	0.064	0.000	0.000	0.000	0.000
229	A	228	LYS	1	0.880	0.952	47.920	0.079	0.079	0.000	0.000	0.000	0.000
230	A	229	GLY	0	0.066	0.018	46.193	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	230	THR	0	-0.053	-0.005	43.768	0.002	0.002	0.000	0.000	0.000	0.000
232	A	231	TYR	0	-0.074	-0.069	41.460	0.003	0.003	0.000	0.000	0.000	0.000
233	A	232	THR	0	0.001	0.000	45.278	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	233	LEU	0	-0.033	-0.015	45.437	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	234	GLU	-1	-0.781	-0.870	49.182	-0.060	-0.060	0.000	0.000	0.000	0.000
236	A	235	MET	0	-0.065	-0.048	51.408	0.003	0.003	0.000	0.000	0.000	0.000
237	A	236	ARG	1	0.738	0.827	46.069	0.080	0.080	0.000	0.000	0.000	0.000
238	A	237	SER	0	0.000	0.007	49.741	0.004	0.004	0.000	0.000	0.000	0.000
239	A	238	ALA	0	-0.024	-0.004	48.176	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	239	SER	0	-0.026	-0.030	48.187	0.004	0.004	0.000	0.000	0.000	0.000
241	A	240	ARG	1	0.860	0.905	47.532	0.064	0.064	0.000	0.000	0.000	0.000
242	A	241	ALA	0	-0.028	-0.015	45.276	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	242	GLU	-1	-0.829	-0.909	44.099	-0.090	-0.090	0.000	0.000	0.000	0.000
244	A	243	GLN	0	-0.017	0.003	42.194	0.010	0.010	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.812	0.889	45.161	0.071	0.071	0.000	0.000	0.000	0.000
246	A	245	ALA	0	0.024	0.000	45.825	0.002	0.002	0.000	0.000	0.000	0.000
247	A	246	MET	0	-0.045	0.016	47.425	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	247	VAL	0	0.020	-0.005	44.512	0.000	0.000	0.000	0.000	0.000	0.000
249	A	248	GLU	-1	-0.926	-0.969	47.860	-0.064	-0.064	0.000	0.000	0.000	0.000
250	A	249	LYS	1	0.839	0.909	43.694	0.085	0.085	0.000	0.000	0.000	0.000
251	A	250	ASN	0	-0.041	-0.040	47.259	0.003	0.003	0.000	0.000	0.000	0.000
252	A	251	GLY	0	-0.002	0.000	49.897	0.003	0.003	0.000	0.000	0.000	0.000
253	A	252	LYS	1	0.911	0.970	51.537	0.060	0.060	0.000	0.000	0.000	0.000
254	A	253	ARG	1	0.888	0.928	50.986	0.058	0.058	0.000	0.000	0.000	0.000
255	A	254	TYR	0	-0.092	-0.078	43.630	0.003	0.003	0.000	0.000	0.000	0.000
256	A	255	LEU	0	0.003	0.007	43.297	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.788	-0.876	47.089	-0.074	-0.074	0.000	0.000	0.000	0.000
258	A	257	LEU	0	-0.031	-0.010	40.669	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	258	LYS	1	0.874	0.920	43.066	0.094	0.094	0.000	0.000	0.000	0.000
260	A	259	LEU	0	-0.024	-0.009	38.545	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	260	LYS	1	0.879	0.925	39.044	0.103	0.103	0.000	0.000	0.000	0.000
262	A	261	VAL	0	-0.008	0.010	36.030	0.004	0.004	0.000	0.000	0.000	0.000
263	A	262	PRO	0	0.049	0.044	39.453	0.003	0.003	0.000	0.000	0.000	0.000
264	A	263	GLY	0	0.093	0.022	41.144	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	264	PHE	0	0.035	0.012	42.957	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	265	HIS	0	0.034	0.000	40.482	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	266	ASN	0	0.002	-0.003	37.520	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	267	VAL	0	0.015	0.020	39.410	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	268	LEU	0	-0.006	0.001	41.106	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	269	ASN	0	-0.006	-0.006	35.903	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	270	ALA	0	0.054	0.018	36.669	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.029	-0.018	38.254	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	272	ALA	0	-0.007	0.006	36.422	0.000	0.000	0.000	0.000	0.000	0.000
274	A	273	VAL	0	0.023	0.003	33.383	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	274	ILE	0	-0.017	-0.013	35.723	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	275	ALA	0	0.000	-0.002	38.499	0.002	0.002	0.000	0.000	0.000	0.000
277	A	276	LEU	0	0.002	0.025	30.814	0.002	0.002	0.000	0.000	0.000	0.000
278	A	277	PHE	0	0.042	-0.001	30.244	0.001	0.001	0.000	0.000	0.000	0.000
279	A	278	ASP	-1	-0.736	-0.788	35.485	-0.093	-0.093	0.000	0.000	0.000	0.000
280	A	279	SER	0	-0.011	-0.016	37.010	0.006	0.006	0.000	0.000	0.000	0.000
281	A	280	LEU	0	-0.081	-0.025	31.570	0.002	0.002	0.000	0.000	0.000	0.000
282	A	281	GLY	0	-0.040	-0.023	35.686	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	282	TYR	0	-0.051	-0.031	30.338	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	283	ASP	-1	-0.848	-0.920	36.947	-0.097	-0.097	0.000	0.000	0.000	0.000
285	A	284	LEU	0	0.023	-0.022	38.171	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	285	ALA	0	-0.018	0.005	40.010	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	286	PRO	0	0.019	0.004	35.641	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	287	VAL	0	-0.011	0.000	34.937	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	288	LEU	0	0.000	-0.017	36.574	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	289	GLU	-1	-0.879	-0.904	37.584	-0.118	-0.118	0.000	0.000	0.000	0.000
291	A	290	ALA	0	0.004	0.008	33.288	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	291	LEU	0	-0.034	-0.039	35.129	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.817	-0.876	36.726	-0.096	-0.096	0.000	0.000	0.000	0.000
294	A	293	GLU	-1	-0.870	-0.942	35.040	-0.135	-0.135	0.000	0.000	0.000	0.000
295	A	294	PHE	0	-0.063	-0.014	30.665	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	295	ARG	1	0.874	0.910	32.463	0.153	0.153	0.000	0.000	0.000	0.000
297	A	296	GLY	0	0.004	0.018	33.080	0.007	0.007	0.000	0.000	0.000	0.000
298	A	297	VAL	0	-0.054	-0.023	28.422	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	298	HIS	0	-0.030	-0.044	28.092	0.015	0.015	0.000	0.000	0.000	0.000
300	A	299	ARG	1	0.846	0.903	29.882	0.130	0.130	0.000	0.000	0.000	0.000
301	A	300	ARG	1	0.835	0.939	28.899	0.188	0.188	0.000	0.000	0.000	0.000
302	A	301	PHE	0	0.052	0.006	35.122	0.000	0.000	0.000	0.000	0.000	0.000
303	A	302	SER	0	0.026	0.036	33.975	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	303	ILE	0	-0.018	-0.016	35.986	0.006	0.006	0.000	0.000	0.000	0.000
305	A	304	ALA	0	-0.009	0.006	35.284	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	305	PHE	0	0.002	-0.018	36.299	0.000	0.000	0.000	0.000	0.000	0.000
307	A	306	HIS	0	-0.007	-0.007	39.086	0.002	0.002	0.000	0.000	0.000	0.000
308	A	307	ASP	-1	-0.753	-0.828	42.253	-0.060	-0.060	0.000	0.000	0.000	0.000
309	A	308	PRO	0	-0.002	-0.017	44.339	0.002	0.002	0.000	0.000	0.000	0.000
310	A	309	GLU	-1	-0.915	-0.946	47.284	-0.049	-0.049	0.000	0.000	0.000	0.000
311	A	310	THR	0	-0.026	-0.025	48.745	0.002	0.002	0.000	0.000	0.000	0.000
312	A	311	ASN	0	-0.010	-0.025	48.768	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	312	ILE	0	-0.023	0.003	45.032	0.000	0.000	0.000	0.000	0.000	0.000
314	A	313	TYR	0	-0.006	0.000	42.882	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	314	VAL	0	-0.003	0.016	39.279	0.004	0.004	0.000	0.000	0.000	0.000
316	A	315	ILE	0	-0.018	-0.015	38.962	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	316	ASP	-1	-0.848	-0.892	34.477	-0.110	-0.110	0.000	0.000	0.000	0.000
318	A	317	ASP	-1	-0.828	-0.935	36.549	-0.119	-0.119	0.000	0.000	0.000	0.000
319	A	318	TYR	0	0.031	0.001	29.822	0.004	0.004	0.000	0.000	0.000	0.000
320	A	319	ALA	0	-0.046	0.006	35.654	0.002	0.002	0.000	0.000	0.000	0.000
321	A	320	HIS	1	0.854	0.900	36.769	0.113	0.113	0.000	0.000	0.000	0.000
322	A	321	THR	0	-0.080	-0.047	39.882	0.006	0.006	0.000	0.000	0.000	0.000
323	A	322	PRO	0	0.024	-0.001	42.407	0.000	0.000	0.000	0.000	0.000	0.000
324	A	323	ASP	-1	-0.783	-0.891	44.864	-0.075	-0.075	0.000	0.000	0.000	0.000
325	A	324	GLU	-1	-0.749	-0.848	38.178	-0.110	-0.110	0.000	0.000	0.000	0.000
326	A	325	ILE	0	0.008	0.005	42.614	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	326	ARG	1	0.825	0.903	44.640	0.075	0.075	0.000	0.000	0.000	0.000
328	A	327	ASN	0	-0.014	-0.009	43.411	0.005	0.005	0.000	0.000	0.000	0.000
329	A	328	LEU	0	0.040	0.040	41.260	0.001	0.001	0.000	0.000	0.000	0.000
330	A	329	LEU	0	0.015	0.010	43.976	0.001	0.001	0.000	0.000	0.000	0.000
331	A	330	GLN	0	0.004	0.003	47.387	0.002	0.002	0.000	0.000	0.000	0.000
332	A	331	THR	0	-0.065	-0.022	43.529	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	332	ALA	0	-0.001	-0.005	45.735	0.000	0.000	0.000	0.000	0.000	0.000
334	A	333	LYS	1	0.878	0.928	46.806	0.059	0.059	0.000	0.000	0.000	0.000
335	A	334	GLU	-1	-0.829	-0.859	47.643	-0.078	-0.078	0.000	0.000	0.000	0.000
336	A	335	VAL	0	-0.063	-0.022	44.519	0.001	0.001	0.000	0.000	0.000	0.000
337	A	336	PHE	0	-0.068	-0.053	44.258	0.001	0.001	0.000	0.000	0.000	0.000
338	A	337	GLU	-1	-0.914	-0.945	49.835	-0.053	-0.053	0.000	0.000	0.000	0.000
339	A	338	ASN	0	-0.074	-0.058	53.396	0.003	0.003	0.000	0.000	0.000	0.000
340	A	339	GLU	-1	-0.786	-0.838	50.028	-0.060	-0.060	0.000	0.000	0.000	0.000
341	A	340	LYS	1	0.857	0.941	51.937	0.049	0.049	0.000	0.000	0.000	0.000
342	A	341	ILE	0	-0.007	-0.020	47.670	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	342	VAL	0	0.000	0.002	47.522	0.003	0.003	0.000	0.000	0.000	0.000
344	A	343	VAL	0	0.023	0.017	44.541	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	344	ILE	0	-0.016	0.009	42.734	0.004	0.004	0.000	0.000	0.000	0.000
346	A	345	PHE	0	0.014	-0.012	41.340	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	346	GLN	0	0.038	0.024	37.028	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	347	PRO	0	-0.023	-0.008	39.854	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	348	HIS	0	0.002	-0.019	34.544	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	349	ARG	1	0.846	0.942	32.196	0.105	0.105	0.000	0.000	0.000	0.000
351	A	358	GLY	0	0.064	0.023	51.289	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	359	ASN	0	0.011	-0.011	49.529	0.003	0.003	0.000	0.000	0.000	0.000
353	A	360	PHE	0	0.037	0.013	43.758	0.000	0.000	0.000	0.000	0.000	0.000
354	A	361	ALA	0	0.028	0.023	49.047	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	362	LYS	1	0.889	0.938	52.176	0.048	0.048	0.000	0.000	0.000	0.000
356	A	363	ALA	0	-0.038	-0.014	48.175	0.000	0.000	0.000	0.000	0.000	0.000
357	A	364	LEU	0	0.020	-0.005	46.359	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	365	GLN	0	0.030	0.026	50.218	0.002	0.002	0.000	0.000	0.000	0.000
359	A	366	LEU	0	-0.007	-0.004	51.264	0.001	0.001	0.000	0.000	0.000	0.000
360	A	367	ALA	0	-0.047	-0.001	49.476	0.000	0.000	0.000	0.000	0.000	0.000
361	A	368	ASP	-1	-0.812	-0.894	51.432	-0.051	-0.051	0.000	0.000	0.000	0.000
362	A	369	GLU	-1	-0.859	-0.936	51.488	-0.043	-0.043	0.000	0.000	0.000	0.000
363	A	370	VAL	0	-0.008	-0.004	48.314	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	371	VAL	0	0.014	0.015	46.564	0.003	0.003	0.000	0.000	0.000	0.000
365	A	372	VAL	0	-0.038	-0.016	45.957	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	373	THR	0	0.008	0.003	41.636	0.002	0.002	0.000	0.000	0.000	0.000
367	A	374	GLU	-1	-0.743	-0.890	42.795	-0.049	-0.049	0.000	0.000	0.000	0.000
368	A	375	VAL	0	-0.032	-0.025	40.566	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	376	TYR	0	0.015	0.019	31.016	0.000	0.000	0.000	0.000	0.000	0.000
370	A	377	ASP	-1	-0.829	-0.915	33.968	-0.090	-0.090	0.000	0.000	0.000	0.000
371	A	387	SER	0	-0.037	-0.036	45.642	0.001	0.001	0.000	0.000	0.000	0.000
372	A	388	GLY	0	0.048	0.024	46.185	0.000	0.000	0.000	0.000	0.000	0.000
373	A	389	LYS	1	0.864	0.938	46.857	0.040	0.040	0.000	0.000	0.000	0.000
374	A	390	MET	0	0.029	0.018	50.186	0.001	0.001	0.000	0.000	0.000	0.000
375	A	391	ILE	0	-0.037	-0.005	46.327	0.000	0.000	0.000	0.000	0.000	0.000
376	A	392	TRP	0	-0.039	-0.010	50.473	0.002	0.002	0.000	0.000	0.000	0.000
377	A	393	ASP	-1	-0.853	-0.943	52.104	-0.038	-0.038	0.000	0.000	0.000	0.000
378	A	394	SER	0	-0.056	-0.037	53.161	0.001	0.001	0.000	0.000	0.000	0.000
379	A	395	LEU	0	-0.003	-0.012	50.452	0.001	0.001	0.000	0.000	0.000	0.000
380	A	396	LYS	1	0.894	0.953	54.845	0.038	0.038	0.000	0.000	0.000	0.000
381	A	397	SER	0	-0.038	-0.010	57.710	0.002	0.002	0.000	0.000	0.000	0.000
382	A	398	LEU	0	-0.185	-0.081	55.550	0.001	0.001	0.000	0.000	0.000	0.000
383	A	399	GLY	0	0.019	0.010	59.291	0.000	0.000	0.000	0.000	0.000	0.000
384	A	400	LYS	1	0.847	0.922	56.100	0.045	0.045	0.000	0.000	0.000	0.000
385	A	401	GLU	-1	-0.894	-0.945	56.371	-0.040	-0.040	0.000	0.000	0.000	0.000
386	A	402	ALA	0	0.031	0.028	52.305	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	403	TYR	0	-0.033	-0.025	50.897	0.004	0.004	0.000	0.000	0.000	0.000
388	A	404	PHE	0	-0.008	-0.001	46.838	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	405	VAL	0	0.013	0.010	45.692	0.003	0.003	0.000	0.000	0.000	0.000
390	A	406	GLU	-1	-0.813	-0.905	45.557	-0.039	-0.039	0.000	0.000	0.000	0.000
391	A	407	LYS	1	0.850	0.915	42.944	0.035	0.035	0.000	0.000	0.000	0.000
392	A	408	LEU	0	0.065	0.034	36.642	0.001	0.001	0.000	0.000	0.000	0.000
393	A	409	PRO	0	0.030	0.003	38.715	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	410	GLU	-1	-0.852	-0.906	40.628	-0.036	-0.036	0.000	0.000	0.000	0.000
395	A	411	LEU	0	-0.004	0.012	40.584	0.001	0.001	0.000	0.000	0.000	0.000
396	A	412	GLU	-1	-0.743	-0.840	39.771	-0.058	-0.058	0.000	0.000	0.000	0.000
397	A	413	LYS	1	0.785	0.864	42.923	0.041	0.041	0.000	0.000	0.000	0.000
398	A	414	VAL	0	-0.030	-0.007	45.841	0.002	0.002	0.000	0.000	0.000	0.000
399	A	415	ILE	0	-0.021	0.023	44.213	0.001	0.001	0.000	0.000	0.000	0.000
400	A	416	SER	0	0.014	0.018	48.250	0.001	0.001	0.000	0.000	0.000	0.000
401	A	417	VAL	0	-0.017	-0.016	46.941	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	418	SER	0	-0.003	-0.009	49.662	0.002	0.002	0.000	0.000	0.000	0.000
403	A	419	GLU	-1	-0.881	-0.960	50.649	-0.046	-0.046	0.000	0.000	0.000	0.000
404	A	420	ASN	0	-0.021	0.018	51.474	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	421	THR	0	-0.028	-0.010	48.657	0.002	0.002	0.000	0.000	0.000	0.000
406	A	422	VAL	0	0.006	0.013	44.662	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	423	PHE	0	-0.005	-0.014	43.784	0.002	0.002	0.000	0.000	0.000	0.000
408	A	424	LEU	0	0.003	-0.001	41.999	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	425	PHE	0	0.025	-0.001	38.742	0.005	0.005	0.000	0.000	0.000	0.000
410	A	426	VAL	0	-0.024	-0.015	38.562	-0.006	-0.006	0.000	0.000	0.000	0.000
411	A	427	GLY	0	0.049	0.001	37.666	0.006	0.006	0.000	0.000	0.000	0.000
412	A	428	ALA	0	-0.023	-0.008	33.385	-0.005	-0.005	0.000	0.000	0.000	0.000
413	A	429	GLY	0	-0.004	0.004	32.377	-0.007	-0.007	0.000	0.000	0.000	0.000
414	A	430	ASP	-1	-0.839	-0.945	33.023	-0.083	-0.083	0.000	0.000	0.000	0.000
415	A	431	ILE	0	-0.023	0.011	34.023	0.000	0.000	0.000	0.000	0.000	0.000
416	A	432	ILE	0	-0.002	0.013	30.791	0.002	0.002	0.000	0.000	0.000	0.000
417	A	433	TYR	0	-0.017	-0.040	27.927	-0.006	-0.006	0.000	0.000	0.000	0.000
418	A	434	SER	0	-0.021	-0.007	33.860	0.003	0.003	0.000	0.000	0.000	0.000
419	A	435	SER	0	-0.005	-0.022	35.882	0.006	0.006	0.000	0.000	0.000	0.000
420	A	436	ARG	1	0.941	0.969	28.008	0.137	0.137	0.000	0.000	0.000	0.000
421	A	437	ARG	1	0.877	0.927	34.886	0.069	0.069	0.000	0.000	0.000	0.000
422	A	438	PHE	0	-0.055	-0.032	37.522	0.005	0.005	0.000	0.000	0.000	0.000
423	A	439	VAL	0	-0.011	0.008	37.308	0.003	0.003	0.000	0.000	0.000	0.000
424	A	440	GLU	-1	-0.872	-0.945	34.538	-0.071	-0.071	0.000	0.000	0.000	0.000
425	A	441	ARG	1	0.814	0.906	38.718	0.052	0.052	0.000	0.000	0.000	0.000
426	A	442	TYR	0	-0.051	-0.057	42.220	0.004	0.004	0.000	0.000	0.000	0.000
427	A	443	GLN	0	0.028	0.001	37.329	0.002	0.002	0.000	0.000	0.000	0.000
428	A	444	SER	0	-0.081	-0.036	41.380	0.004	0.004	0.000	0.000	0.000	0.000
429	A	445	SER	0	-0.072	-0.036	42.923	0.004	0.004	0.000	0.000	0.000	0.000
430	A	446	LYS	1	0.731	0.855	44.730	0.057	0.057	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)