FMO DATABASE

FMODB ID: 5N9YZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8061126.022867
FMO2-HF: Nuclear repulsion	7891451.90636
FMO2-HF: Total energy	-169674.116508
FMO2-MP2: Total energy	-170177.448982

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.
-16.458	-16.234	14.401	-4.217	-10.409	-0.031

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 : -0.045 / q_NPA : -0.028

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	0.860	0.935	3.870	-4.366	-1.840	0.012	-1.209	-1.330	0.001
4	A	3	ILE	0	-0.045	-0.032	5.729	-0.652	-0.568	-0.001	-0.004	-0.078	0.000
5	A	4	HIS	0	0.022	0.012	8.544	0.185	0.185	0.000	0.000	0.000	0.000
6	A	5	PHE	0	-0.004	-0.016	9.411	-0.067	-0.067	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.012	-0.005	14.027	0.073	0.073	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.035	-0.018	17.617	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	8	ILE	0	-0.043	-0.022	12.537	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.009	0.003	16.673	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.031	0.024	19.621	0.019	0.019	0.000	0.000	0.000	0.000
12	A	11	ILE	0	0.006	0.028	19.725	-0.049	-0.049	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.040	0.008	19.881	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	13	MET	0	-0.037	-0.004	16.048	-0.096	-0.096	0.000	0.000	0.000	0.000
15	A	14	SER	0	0.046	0.005	15.346	-0.099	-0.099	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.008	0.026	14.752	-0.103	-0.103	0.000	0.000	0.000	0.000
17	A	16	VAL	0	-0.013	-0.010	12.866	-0.131	-0.131	0.000	0.000	0.000	0.000
18	A	17	ALA	0	0.024	0.007	11.007	-0.246	-0.246	0.000	0.000	0.000	0.000
19	A	18	LEU	0	-0.015	-0.010	9.999	-0.303	-0.303	0.000	0.000	0.000	0.000
20	A	19	HIS	0	0.053	0.049	10.787	-0.184	-0.184	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.817	-0.906	7.274	-3.687	-3.687	0.000	0.000	0.000	0.000
22	A	21	PHE	0	-0.019	-0.006	6.385	-1.279	-1.279	0.000	0.000	0.000	0.000
23	A	22	SER	0	-0.034	-0.021	7.114	-0.187	-0.187	0.000	0.000	0.000	0.000
24	A	23	ASN	0	-0.085	-0.038	6.405	0.714	0.714	0.000	0.000	0.000	0.000
25	A	24	GLY	0	-0.012	-0.003	4.427	-1.183	-0.879	-0.001	-0.080	-0.224	0.000
26	A	25	ASN	0	-0.028	-0.035	2.102	-14.129	-14.261	10.589	-4.726	-5.731	-0.035
27	A	26	ASP	-1	-0.911	-0.936	2.458	6.724	4.124	3.789	1.717	-2.906	0.003
28	A	27	VAL	0	-0.003	-0.003	3.523	0.199	0.241	0.013	0.085	-0.140	0.000
29	A	28	TYR	0	0.032	-0.004	6.967	0.307	0.307	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.015	-0.005	10.436	-0.140	-0.140	0.000	0.000	0.000	0.000
31	A	30	SER	0	-0.034	-0.043	13.809	0.054	0.054	0.000	0.000	0.000	0.000
32	A	31	ASN	0	0.008	-0.017	17.493	-0.098	-0.098	0.000	0.000	0.000	0.000
33	A	32	ILE	0	0.056	0.028	20.655	0.033	0.033	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.918	-0.946	24.187	-0.115	-0.115	0.000	0.000	0.000	0.000
35	A	34	GLH	0	-0.078	-0.097	20.962	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	35	THR	0	0.007	-0.015	21.679	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.848	-0.922	22.767	-0.301	-0.301	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.845	0.921	18.683	0.422	0.422	0.000	0.000	0.000	0.000
39	A	38	THR	0	0.039	0.040	18.105	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.016	-0.009	18.384	0.014	0.014	0.000	0.000	0.000	0.000
41	A	40	TYR	0	-0.048	-0.090	16.684	0.047	0.047	0.000	0.000	0.000	0.000
42	A	41	LEU	0	0.017	-0.017	13.572	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	42	ARG	0	0.051	0.093	14.165	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.900	0.957	15.751	0.202	0.202	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.033	-0.009	12.696	0.018	0.018	0.000	0.000	0.000	0.000
46	A	45	GLY	0	-0.043	-0.009	12.412	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.040	-0.006	9.685	0.096	0.096	0.000	0.000	0.000	0.000
48	A	47	PRO	0	-0.010	-0.014	10.213	0.002	0.002	0.000	0.000	0.000	0.000
49	A	48	ILE	0	0.009	0.003	12.975	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	49	PHE	0	-0.011	-0.008	13.891	0.020	0.020	0.000	0.000	0.000	0.000
51	A	50	VAL	0	-0.006	0.035	18.389	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	51	PRO	0	-0.023	-0.016	21.871	0.019	0.019	0.000	0.000	0.000	0.000
53	A	52	HIS	0	-0.058	-0.048	19.995	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	53	SER	0	0.052	0.019	21.367	0.006	0.006	0.000	0.000	0.000	0.000
55	A	54	ALA	0	-0.039	-0.011	20.651	0.007	0.007	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.892	-0.944	19.966	0.244	0.244	0.000	0.000	0.000	0.000
57	A	56	ASN	0	-0.143	-0.072	17.026	0.086	0.086	0.000	0.000	0.000	0.000
58	A	57	TRP	0	-0.016	-0.013	15.304	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	58	TYR	0	-0.028	-0.019	11.387	0.050	0.050	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.924	-0.956	10.613	1.067	1.067	0.000	0.000	0.000	0.000
61	A	60	PRO	0	-0.042	-0.006	9.086	0.254	0.254	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.808	-0.893	6.109	0.389	0.389	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.050	-0.042	9.179	-0.211	-0.211	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.030	0.034	10.942	0.111	0.111	0.000	0.000	0.000	0.000
65	A	64	ILE	0	-0.003	0.008	11.592	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.899	0.946	15.339	0.350	0.350	0.000	0.000	0.000	0.000
67	A	66	THR	0	-0.014	-0.018	18.810	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	67	PRO	0	0.020	0.000	21.444	0.027	0.027	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.007	0.003	24.644	0.023	0.023	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.073	-0.019	20.829	0.028	0.028	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.946	0.972	24.196	0.086	0.086	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.839	-0.932	25.556	-0.138	-0.138	0.000	0.000	0.000	0.000
73	A	72	ASP	-1	-0.917	-0.945	26.853	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	73	ASN	0	0.003	0.006	22.381	0.036	0.036	0.000	0.000	0.000	0.000
75	A	74	PRO	0	0.054	0.015	23.646	0.002	0.002	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.681	-0.798	18.141	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	76	ILE	0	0.001	0.006	19.367	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.001	0.002	21.439	0.002	0.002	0.000	0.000	0.000	0.000
79	A	78	ARG	1	0.901	0.935	18.239	-0.286	-0.286	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.050	0.021	17.551	0.018	0.018	0.000	0.000	0.000	0.000
81	A	80	ARG	1	0.838	0.909	18.718	0.145	0.145	0.000	0.000	0.000	0.000
82	A	81	MET	0	-0.115	-0.058	21.055	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.875	-0.918	16.564	0.276	0.276	0.000	0.000	0.000	0.000
84	A	83	ARG	1	0.847	0.921	17.598	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	84	VAL	0	0.048	0.040	12.873	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	85	PRO	0	-0.027	0.003	11.520	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	86	ILE	0	0.015	-0.013	14.185	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	87	GLU	-1	-0.860	-0.942	13.920	-0.791	-0.791	0.000	0.000	0.000	0.000
89	A	88	ASN	0	-0.017	0.001	16.635	0.050	0.050	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.950	0.966	17.357	0.381	0.381	0.000	0.000	0.000	0.000
91	A	90	LEU	0	0.009	0.018	17.621	-0.076	-0.076	0.000	0.000	0.000	0.000
92	A	91	HIS	0	-0.011	-0.009	16.845	0.023	0.023	0.000	0.000	0.000	0.000
93	A	92	TYR	0	0.011	-0.006	9.075	0.006	0.006	0.000	0.000	0.000	0.000
94	A	93	PHE	0	-0.001	0.004	14.355	-0.125	-0.125	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.960	0.979	16.244	0.463	0.463	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.934	-0.961	13.591	-0.794	-0.794	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.067	-0.045	11.901	-0.162	-0.162	0.000	0.000	0.000	0.000
98	A	97	LEU	0	-0.003	0.013	13.281	-0.072	-0.072	0.000	0.000	0.000	0.000
99	A	98	LYS	1	0.917	0.956	15.529	0.585	0.585	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.871	0.927	8.817	1.861	1.861	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.885	-0.952	12.784	-1.324	-1.324	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.811	0.934	14.581	0.760	0.760	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.807	0.921	16.380	0.903	0.903	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.852	-0.866	19.640	-0.354	-0.354	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.846	-0.939	20.387	-0.618	-0.618	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.011	-0.003	23.642	0.045	0.045	0.000	0.000	0.000	0.000
107	A	106	ALA	0	0.024	0.020	25.085	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	107	VAL	0	-0.012	0.004	26.512	0.037	0.037	0.000	0.000	0.000	0.000
109	A	108	THR	0	-0.007	-0.031	28.166	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.040	0.014	30.398	0.013	0.013	0.000	0.000	0.000	0.000
111	A	110	THR	0	-0.037	-0.007	33.036	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	111	ASP	-1	-0.904	-0.960	34.872	-0.179	-0.179	0.000	0.000	0.000	0.000
113	A	112	GLY	0	0.006	-0.005	34.984	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	LYS	1	0.914	0.985	28.717	0.278	0.278	0.000	0.000	0.000	0.000
115	A	114	THR	0	0.019	0.027	27.085	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	115	THR	0	-0.016	-0.011	29.177	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	116	THR	0	0.029	0.010	31.494	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	THR	0	0.009	-0.019	25.374	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	118	ALA	0	-0.005	0.004	27.311	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	119	MET	0	-0.041	-0.010	28.362	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	120	VAL	0	0.026	0.019	27.541	0.002	0.002	0.000	0.000	0.000	0.000
122	A	121	ALA	0	0.025	0.007	24.856	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	122	HIS	0	-0.047	-0.035	26.461	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	123	VAL	0	0.024	0.018	28.838	0.007	0.007	0.000	0.000	0.000	0.000
125	A	124	LEU	0	0.010	-0.001	26.003	0.005	0.005	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.814	0.894	23.520	0.414	0.414	0.000	0.000	0.000	0.000
127	A	126	HIS	0	-0.014	0.016	26.881	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	127	LEU	0	-0.097	-0.044	30.074	0.013	0.013	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.905	0.943	27.305	0.238	0.238	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.926	0.968	26.071	0.317	0.317	0.000	0.000	0.000	0.000
131	A	130	SER	0	-0.041	-0.043	20.694	-0.042	-0.042	0.000	0.000	0.000	0.000
132	A	131	PRO	0	0.019	0.052	20.902	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	132	THR	0	-0.014	0.009	15.811	-0.068	-0.068	0.000	0.000	0.000	0.000
134	A	133	VAL	0	-0.025	-0.023	18.565	0.055	0.055	0.000	0.000	0.000	0.000
135	A	134	PHE	0	0.016	0.008	14.497	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.031	-0.027	19.940	0.053	0.053	0.000	0.000	0.000	0.000
137	A	136	GLY	0	-0.001	0.012	22.120	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	137	GLY	0	-0.052	-0.065	24.141	0.044	0.044	0.000	0.000	0.000	0.000
139	A	138	ILE	0	0.032	0.024	22.490	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	139	MET	0	-0.012	-0.005	24.754	0.042	0.042	0.000	0.000	0.000	0.000
141	A	140	ASP	-1	-0.827	-0.907	24.957	-0.274	-0.274	0.000	0.000	0.000	0.000
142	A	141	SER	0	-0.058	-0.018	25.400	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	142	LEU	0	-0.066	-0.033	21.409	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-0.930	-0.974	17.362	-0.648	-0.648	0.000	0.000	0.000	0.000
145	A	144	HIS	0	0.062	0.077	14.654	0.077	0.077	0.000	0.000	0.000	0.000
146	A	145	GLY	0	0.007	0.003	18.604	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	ASN	0	-0.024	-0.011	18.842	0.017	0.017	0.000	0.000	0.000	0.000
148	A	147	TYR	0	-0.002	-0.022	13.219	-0.045	-0.045	0.000	0.000	0.000	0.000
149	A	148	GLU	-1	-0.758	-0.846	17.679	-0.454	-0.454	0.000	0.000	0.000	0.000
150	A	149	LYS	1	0.967	1.003	10.908	1.699	1.699	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.049	0.024	15.778	0.081	0.081	0.000	0.000	0.000	0.000
152	A	151	ASN	0	-0.028	-0.038	16.905	-0.096	-0.096	0.000	0.000	0.000	0.000
153	A	152	GLY	0	0.029	0.017	18.321	0.022	0.022	0.000	0.000	0.000	0.000
154	A	153	PRO	0	-0.017	0.010	20.321	-0.057	-0.057	0.000	0.000	0.000	0.000
155	A	154	VAL	0	0.011	0.003	18.330	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	155	VAL	0	-0.018	-0.005	20.779	0.052	0.052	0.000	0.000	0.000	0.000
157	A	156	TYR	0	-0.058	-0.074	21.022	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.794	-0.891	23.055	-0.322	-0.322	0.000	0.000	0.000	0.000
159	A	158	LEU	0	0.026	0.003	23.630	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.874	-0.951	25.716	-0.264	-0.264	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.872	-0.905	27.718	-0.235	-0.235	0.000	0.000	0.000	0.000
162	A	161	SER	0	0.028	0.012	29.540	0.028	0.028	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.928	-0.982	24.677	-0.359	-0.359	0.000	0.000	0.000	0.000
164	A	163	GLU	-1	-0.722	-0.861	28.299	-0.224	-0.224	0.000	0.000	0.000	0.000
165	A	164	PHE	0	-0.043	-0.025	21.082	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	165	PHE	0	0.040	0.017	25.401	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	166	SER	0	-0.064	-0.030	26.569	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	167	GLU	-1	-0.918	-0.964	24.423	-0.305	-0.305	0.000	0.000	0.000	0.000
169	A	168	PHE	0	-0.060	-0.036	20.278	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	169	SER	0	-0.025	-0.015	24.050	0.031	0.031	0.000	0.000	0.000	0.000
171	A	170	PRO	0	-0.003	0.019	24.689	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	171	ASN	0	0.071	0.050	25.093	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	172	TYR	0	-0.048	-0.100	27.739	0.036	0.036	0.000	0.000	0.000	0.000
174	A	173	LEU	0	0.030	0.023	28.435	-0.026	-0.026	0.000	0.000	0.000	0.000
175	A	174	ILE	0	-0.024	0.005	30.563	0.022	0.022	0.000	0.000	0.000	0.000
176	A	175	ILE	0	0.005	0.000	32.048	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	176	THR	0	-0.068	-0.052	33.879	0.009	0.009	0.000	0.000	0.000	0.000
178	A	177	ASN	0	0.015	-0.005	36.329	0.009	0.009	0.000	0.000	0.000	0.000
179	A	178	ALA	0	0.014	0.006	36.541	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.899	0.945	38.124	0.166	0.166	0.000	0.000	0.000	0.000
181	A	180	GLY	0	0.001	-0.012	37.792	0.007	0.007	0.000	0.000	0.000	0.000
182	A	181	ASP	-1	-0.919	-0.968	37.651	-0.164	-0.164	0.000	0.000	0.000	0.000
183	A	182	HIS	1	0.849	0.926	35.154	0.178	0.178	0.000	0.000	0.000	0.000
184	A	183	LEU	0	0.042	0.033	35.366	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	184	GLU	-1	-0.892	-0.939	34.763	-0.162	-0.162	0.000	0.000	0.000	0.000
186	A	185	ASN	0	-0.004	0.002	29.411	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	186	TYR	0	0.016	0.011	31.798	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	187	GLY	0	-0.024	-0.025	35.324	0.010	0.010	0.000	0.000	0.000	0.000
189	A	188	ASN	0	-0.041	-0.034	37.610	0.006	0.006	0.000	0.000	0.000	0.000
190	A	189	SER	0	0.030	0.019	38.862	0.008	0.008	0.000	0.000	0.000	0.000
191	A	190	LEU	0	0.076	0.025	39.203	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	191	THR	0	-0.001	-0.006	40.341	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	192	ARG	1	0.785	0.909	33.270	0.176	0.176	0.000	0.000	0.000	0.000
194	A	193	TYR	0	-0.020	0.013	34.717	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.968	0.977	36.074	0.129	0.129	0.000	0.000	0.000	0.000
196	A	195	SER	0	-0.014	-0.018	36.581	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	196	ALA	0	-0.021	-0.008	32.050	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	197	PHE	0	0.069	0.016	32.588	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	198	GLU	-1	-0.867	-0.940	34.338	-0.176	-0.176	0.000	0.000	0.000	0.000
200	A	199	LYS	1	0.816	0.903	29.209	0.263	0.263	0.000	0.000	0.000	0.000
201	A	200	ILE	0	0.024	0.023	27.533	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	201	SER	0	-0.010	-0.007	30.828	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	202	ARG	1	0.876	0.937	33.259	0.209	0.209	0.000	0.000	0.000	0.000
204	A	203	ASN	0	-0.149	-0.069	28.399	0.004	0.004	0.000	0.000	0.000	0.000
205	A	204	THR	0	0.023	0.015	28.728	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	205	ASP	-1	-0.945	-0.959	29.418	-0.283	-0.283	0.000	0.000	0.000	0.000
207	A	206	LEU	0	-0.069	-0.031	31.971	0.017	0.017	0.000	0.000	0.000	0.000
208	A	207	VAL	0	0.024	0.006	32.766	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	208	VAL	0	-0.056	-0.029	34.591	0.015	0.015	0.000	0.000	0.000	0.000
210	A	209	THR	0	0.012	0.011	36.064	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	210	PHE	0	0.009	0.020	38.664	0.010	0.010	0.000	0.000	0.000	0.000
212	A	211	ALA	0	0.001	-0.010	41.169	0.004	0.004	0.000	0.000	0.000	0.000
213	A	212	GLU	-1	-0.890	-0.984	44.489	-0.121	-0.121	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.775	-0.857	40.773	-0.168	-0.168	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.974	-0.992	43.390	-0.137	-0.137	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.066	-0.055	39.853	0.003	0.003	0.000	0.000	0.000	0.000
217	A	216	THR	0	0.027	0.006	37.249	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	217	SER	0	-0.051	-0.011	40.073	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	218	HIS	0	-0.046	-0.033	41.319	0.001	0.001	0.000	0.000	0.000	0.000
220	A	219	LEU	0	-0.054	-0.018	36.904	0.000	0.000	0.000	0.000	0.000	0.000
221	A	220	GLY	0	-0.045	-0.016	38.319	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.820	-0.879	36.642	-0.198	-0.198	0.000	0.000	0.000	0.000
223	A	222	VAL	0	-0.066	-0.025	38.487	0.010	0.010	0.000	0.000	0.000	0.000
224	A	223	THR	0	0.037	0.006	39.936	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	224	PHE	0	-0.019	-0.008	38.194	0.004	0.004	0.000	0.000	0.000	0.000
226	A	225	GLY	0	0.063	0.023	43.026	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	226	VAL	0	-0.063	-0.019	45.544	0.001	0.001	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.949	0.958	48.271	0.102	0.102	0.000	0.000	0.000	0.000
229	A	228	LYS	1	0.933	0.989	48.549	0.123	0.123	0.000	0.000	0.000	0.000
230	A	229	GLY	0	0.055	0.011	46.205	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	230	THR	0	-0.063	-0.009	43.761	0.003	0.003	0.000	0.000	0.000	0.000
232	A	231	TYR	0	-0.080	-0.080	41.719	0.004	0.004	0.000	0.000	0.000	0.000
233	A	232	THR	0	0.008	0.002	45.290	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	233	LEU	0	-0.026	-0.010	45.443	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	234	GLU	-1	-0.782	-0.874	48.884	-0.096	-0.096	0.000	0.000	0.000	0.000
236	A	235	MET	0	-0.068	-0.054	51.165	0.006	0.006	0.000	0.000	0.000	0.000
237	A	236	ARG	1	0.741	0.849	45.674	0.117	0.117	0.000	0.000	0.000	0.000
238	A	237	SER	0	-0.047	-0.012	49.543	0.005	0.005	0.000	0.000	0.000	0.000
239	A	238	ALA	0	0.016	0.015	47.792	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	239	SER	0	-0.017	-0.042	47.821	0.006	0.006	0.000	0.000	0.000	0.000
241	A	240	ARG	1	0.864	0.897	47.281	0.085	0.085	0.000	0.000	0.000	0.000
242	A	241	ALA	0	-0.040	-0.024	44.925	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	242	GLU	-1	-0.873	-0.938	43.736	-0.126	-0.126	0.000	0.000	0.000	0.000
244	A	243	GLN	0	-0.018	0.033	42.029	0.014	0.014	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.908	0.960	45.011	0.102	0.102	0.000	0.000	0.000	0.000
246	A	245	ALA	0	0.016	-0.004	45.586	0.003	0.003	0.000	0.000	0.000	0.000
247	A	246	MET	0	-0.048	0.012	47.215	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	247	VAL	0	0.022	-0.002	44.338	0.000	0.000	0.000	0.000	0.000	0.000
249	A	248	GLU	-1	-0.919	-0.969	47.595	-0.106	-0.106	0.000	0.000	0.000	0.000
250	A	249	LYS	1	0.881	0.943	44.010	0.147	0.147	0.000	0.000	0.000	0.000
251	A	250	ASN	0	-0.054	-0.042	47.177	0.006	0.006	0.000	0.000	0.000	0.000
252	A	251	GLY	0	0.012	0.011	49.912	0.005	0.005	0.000	0.000	0.000	0.000
253	A	252	LYS	1	0.908	0.960	51.558	0.102	0.102	0.000	0.000	0.000	0.000
254	A	253	ARG	1	0.867	0.924	50.875	0.093	0.093	0.000	0.000	0.000	0.000
255	A	254	TYR	0	-0.110	-0.071	43.382	0.005	0.005	0.000	0.000	0.000	0.000
256	A	255	LEU	0	0.014	0.010	42.885	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.876	-0.939	46.911	-0.112	-0.112	0.000	0.000	0.000	0.000
258	A	257	LEU	0	-0.024	-0.006	40.250	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	258	LYS	1	0.938	0.965	42.920	0.131	0.131	0.000	0.000	0.000	0.000
260	A	259	LEU	0	-0.013	-0.003	38.471	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	260	LYS	1	1.013	1.004	38.591	0.146	0.146	0.000	0.000	0.000	0.000
262	A	261	VAL	0	-0.002	0.010	35.699	0.006	0.006	0.000	0.000	0.000	0.000
263	A	262	PRO	0	0.057	0.049	39.082	0.002	0.002	0.000	0.000	0.000	0.000
264	A	263	GLY	0	0.090	0.043	40.709	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	264	PHE	0	0.043	0.014	42.652	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	265	HIS	0	0.045	0.002	40.196	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	266	ASN	0	-0.009	-0.018	37.139	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	267	VAL	0	0.000	0.016	39.148	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	268	LEU	0	0.000	0.001	40.780	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	269	ASN	0	-0.004	-0.003	35.540	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	270	ALA	0	0.046	0.014	36.362	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.019	-0.011	37.986	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	272	ALA	0	-0.012	0.003	36.257	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	273	VAL	0	0.012	0.002	33.000	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	274	ILE	0	-0.001	-0.009	35.478	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	275	ALA	0	-0.011	-0.007	38.352	0.001	0.001	0.000	0.000	0.000	0.000
277	A	276	LEU	0	0.013	0.012	30.885	0.001	0.001	0.000	0.000	0.000	0.000
278	A	277	PHE	0	0.017	-0.014	29.989	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	278	ASP	-1	-0.718	-0.805	35.453	-0.162	-0.162	0.000	0.000	0.000	0.000
280	A	279	SER	0	-0.026	-0.011	37.167	0.008	0.008	0.000	0.000	0.000	0.000
281	A	280	LEU	0	-0.079	-0.021	31.514	0.002	0.002	0.000	0.000	0.000	0.000
282	A	281	GLY	0	-0.040	-0.022	35.702	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	282	TYR	0	-0.049	-0.027	30.310	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	283	ASP	-1	-0.871	-0.935	36.854	-0.158	-0.158	0.000	0.000	0.000	0.000
285	A	284	LEU	0	0.021	-0.023	38.025	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	285	ALA	0	-0.013	0.012	39.843	0.000	0.000	0.000	0.000	0.000	0.000
287	A	286	PRO	0	0.022	0.010	35.574	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	287	VAL	0	-0.007	-0.001	34.697	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	288	LEU	0	-0.009	-0.026	36.431	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	289	GLU	-1	-0.866	-0.912	37.682	-0.172	-0.172	0.000	0.000	0.000	0.000
291	A	290	ALA	0	0.021	0.016	33.216	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	291	LEU	0	-0.046	-0.043	34.698	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.928	-0.956	36.590	-0.140	-0.140	0.000	0.000	0.000	0.000
294	A	293	GLU	-1	-0.978	-1.004	35.262	-0.185	-0.185	0.000	0.000	0.000	0.000
295	A	294	PHE	0	-0.059	-0.014	30.376	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	295	ARG	1	0.949	0.954	32.133	0.199	0.199	0.000	0.000	0.000	0.000
297	A	296	GLY	0	0.000	0.017	32.753	0.011	0.011	0.000	0.000	0.000	0.000
298	A	297	VAL	0	-0.054	-0.020	28.049	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	298	HIS	0	-0.056	-0.057	28.088	0.018	0.018	0.000	0.000	0.000	0.000
300	A	299	ARG	1	0.866	0.924	29.417	0.170	0.170	0.000	0.000	0.000	0.000
301	A	300	ARG	1	0.891	0.968	28.958	0.255	0.255	0.000	0.000	0.000	0.000
302	A	301	PHE	0	0.041	0.003	34.689	0.000	0.000	0.000	0.000	0.000	0.000
303	A	302	SER	0	0.020	0.038	33.585	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	303	ILE	0	-0.016	-0.013	35.621	0.009	0.009	0.000	0.000	0.000	0.000
305	A	304	ALA	0	-0.017	0.003	35.004	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	305	PHE	0	0.000	-0.018	36.019	0.002	0.002	0.000	0.000	0.000	0.000
307	A	306	HIS	0	-0.018	-0.010	38.842	0.000	0.000	0.000	0.000	0.000	0.000
308	A	307	ASP	-1	-0.774	-0.847	42.010	-0.069	-0.069	0.000	0.000	0.000	0.000
309	A	308	PRO	0	-0.023	-0.024	44.127	0.002	0.002	0.000	0.000	0.000	0.000
310	A	309	GLU	-1	-0.960	-0.971	47.067	-0.056	-0.056	0.000	0.000	0.000	0.000
311	A	310	THR	0	-0.054	-0.037	47.701	0.003	0.003	0.000	0.000	0.000	0.000
312	A	311	ASN	0	-0.017	-0.021	48.547	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	312	ILE	0	-0.034	-0.004	44.762	0.000	0.000	0.000	0.000	0.000	0.000
314	A	313	TYR	0	0.000	0.015	42.403	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	314	VAL	0	-0.003	0.017	38.690	0.004	0.004	0.000	0.000	0.000	0.000
316	A	315	ILE	0	-0.012	-0.014	38.636	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	316	ASP	-1	-0.851	-0.898	34.635	-0.135	-0.135	0.000	0.000	0.000	0.000
318	A	317	ASP	-1	-0.822	-0.936	36.134	-0.166	-0.166	0.000	0.000	0.000	0.000
319	A	318	TYR	0	0.019	0.000	28.937	0.009	0.009	0.000	0.000	0.000	0.000
320	A	319	ALA	0	-0.057	0.006	35.220	0.002	0.002	0.000	0.000	0.000	0.000
321	A	320	HIS	1	0.892	0.924	35.869	0.165	0.165	0.000	0.000	0.000	0.000
322	A	321	THR	0	-0.081	-0.020	39.424	0.008	0.008	0.000	0.000	0.000	0.000
323	A	322	PRO	0	0.016	0.000	41.922	0.000	0.000	0.000	0.000	0.000	0.000
324	A	323	ASP	-1	-0.827	-0.924	44.195	-0.112	-0.112	0.000	0.000	0.000	0.000
325	A	324	GLU	-1	-0.819	-0.921	38.093	-0.158	-0.158	0.000	0.000	0.000	0.000
326	A	325	ILE	0	0.022	0.014	42.126	0.000	0.000	0.000	0.000	0.000	0.000
327	A	326	ARG	1	0.969	0.988	44.181	0.108	0.108	0.000	0.000	0.000	0.000
328	A	327	ASN	0	-0.047	-0.027	42.872	0.008	0.008	0.000	0.000	0.000	0.000
329	A	328	LEU	0	0.033	0.025	40.654	0.001	0.001	0.000	0.000	0.000	0.000
330	A	329	LEU	0	-0.002	-0.001	43.530	0.002	0.002	0.000	0.000	0.000	0.000
331	A	330	GLN	0	-0.017	-0.014	46.955	0.007	0.007	0.000	0.000	0.000	0.000
332	A	331	THR	0	-0.026	-0.011	43.245	0.000	0.000	0.000	0.000	0.000	0.000
333	A	332	ALA	0	-0.013	-0.008	45.428	0.001	0.001	0.000	0.000	0.000	0.000
334	A	333	LYS	1	0.905	0.956	46.403	0.082	0.082	0.000	0.000	0.000	0.000
335	A	334	GLU	-1	-0.825	-0.884	47.471	-0.112	-0.112	0.000	0.000	0.000	0.000
336	A	335	VAL	0	-0.066	-0.020	44.177	0.001	0.001	0.000	0.000	0.000	0.000
337	A	336	PHE	0	-0.086	-0.060	43.969	0.001	0.001	0.000	0.000	0.000	0.000
338	A	337	GLU	-1	-0.938	-0.962	49.469	-0.074	-0.074	0.000	0.000	0.000	0.000
339	A	338	ASN	0	-0.051	-0.038	53.020	0.004	0.004	0.000	0.000	0.000	0.000
340	A	339	GLU	-1	-0.809	-0.866	49.690	-0.078	-0.078	0.000	0.000	0.000	0.000
341	A	340	LYS	1	0.933	0.986	51.850	0.062	0.062	0.000	0.000	0.000	0.000
342	A	341	ILE	0	-0.006	-0.022	47.307	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	342	VAL	0	0.027	0.011	46.907	0.003	0.003	0.000	0.000	0.000	0.000
344	A	343	VAL	0	0.007	0.006	44.072	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	344	ILE	0	-0.005	0.016	42.262	0.006	0.006	0.000	0.000	0.000	0.000
346	A	345	PHE	0	0.000	-0.020	40.848	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	346	GLN	0	0.043	0.029	36.390	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	347	PRO	0	-0.027	-0.010	39.458	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	348	HIS	0	0.010	-0.017	33.744	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	349	ARG	1	0.974	1.016	32.061	0.151	0.151	0.000	0.000	0.000	0.000
351	A	358	GLY	0	0.060	0.025	50.835	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	359	ASN	0	0.011	-0.015	48.994	0.004	0.004	0.000	0.000	0.000	0.000
353	A	360	PHE	0	0.039	0.014	43.224	0.000	0.000	0.000	0.000	0.000	0.000
354	A	361	ALA	0	0.022	0.030	48.593	0.000	0.000	0.000	0.000	0.000	0.000
355	A	362	LYS	1	0.920	0.946	51.739	0.068	0.068	0.000	0.000	0.000	0.000
356	A	363	ALA	0	-0.033	-0.008	47.701	0.000	0.000	0.000	0.000	0.000	0.000
357	A	364	LEU	0	0.026	-0.006	45.993	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	365	GLN	0	-0.010	0.000	49.792	0.003	0.003	0.000	0.000	0.000	0.000
359	A	366	LEU	0	-0.014	-0.007	50.777	0.002	0.002	0.000	0.000	0.000	0.000
360	A	367	ALA	0	-0.049	-0.006	49.094	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	368	ASP	-1	-0.878	-0.930	51.042	-0.069	-0.069	0.000	0.000	0.000	0.000
362	A	369	GLU	-1	-0.941	-0.965	50.791	-0.054	-0.054	0.000	0.000	0.000	0.000
363	A	370	VAL	0	-0.021	-0.013	47.872	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	371	VAL	0	0.010	0.013	46.017	0.005	0.005	0.000	0.000	0.000	0.000
365	A	372	VAL	0	-0.041	-0.021	45.371	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	373	THR	0	0.012	0.001	41.695	0.004	0.004	0.000	0.000	0.000	0.000
367	A	374	GLU	-1	-0.782	-0.889	42.335	-0.068	-0.068	0.000	0.000	0.000	0.000
368	A	375	VAL	0	-0.043	-0.041	40.190	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	376	TYR	0	0.019	0.017	30.976	0.001	0.001	0.000	0.000	0.000	0.000
370	A	377	ASP	-1	-0.955	-0.989	33.294	-0.113	-0.113	0.000	0.000	0.000	0.000
371	A	387	SER	0	-0.045	-0.037	45.227	0.002	0.002	0.000	0.000	0.000	0.000
372	A	388	GLY	0	0.045	0.022	45.794	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	389	LYS	1	0.957	0.979	46.479	0.048	0.048	0.000	0.000	0.000	0.000
374	A	390	MET	0	0.041	0.027	49.779	0.001	0.001	0.000	0.000	0.000	0.000
375	A	391	ILE	0	-0.020	0.013	45.753	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	392	TRP	0	-0.032	-0.012	50.066	0.002	0.002	0.000	0.000	0.000	0.000
377	A	393	ASP	-1	-0.871	-0.948	51.726	-0.050	-0.050	0.000	0.000	0.000	0.000
378	A	394	SER	0	-0.054	-0.041	52.789	0.001	0.001	0.000	0.000	0.000	0.000
379	A	395	LEU	0	-0.013	-0.016	49.987	0.001	0.001	0.000	0.000	0.000	0.000
380	A	396	LYS	1	0.937	0.971	54.441	0.049	0.049	0.000	0.000	0.000	0.000
381	A	397	SER	0	-0.048	-0.020	57.325	0.002	0.002	0.000	0.000	0.000	0.000
382	A	398	LEU	0	-0.188	-0.077	54.962	0.001	0.001	0.000	0.000	0.000	0.000
383	A	399	GLY	0	0.018	0.011	58.868	0.000	0.000	0.000	0.000	0.000	0.000
384	A	400	LYS	1	0.949	0.975	56.392	0.058	0.058	0.000	0.000	0.000	0.000
385	A	401	GLU	-1	-0.922	-0.976	55.846	-0.050	-0.050	0.000	0.000	0.000	0.000
386	A	402	ALA	0	0.015	0.025	51.917	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	403	TYR	0	-0.013	-0.011	50.581	0.005	0.005	0.000	0.000	0.000	0.000
388	A	404	PHE	0	-0.011	-0.005	46.534	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	405	VAL	0	0.012	0.004	45.386	0.004	0.004	0.000	0.000	0.000	0.000
390	A	406	GLU	-1	-0.838	-0.941	45.303	-0.048	-0.048	0.000	0.000	0.000	0.000
391	A	407	LYS	1	0.852	0.936	42.646	0.042	0.042	0.000	0.000	0.000	0.000
392	A	408	LEU	0	0.067	0.029	36.346	0.001	0.001	0.000	0.000	0.000	0.000
393	A	409	PRO	0	-0.010	-0.020	38.613	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	410	GLU	-1	-0.913	-0.954	40.421	-0.037	-0.037	0.000	0.000	0.000	0.000
395	A	411	LEU	0	-0.009	0.004	40.114	0.001	0.001	0.000	0.000	0.000	0.000
396	A	412	GLU	-1	-0.818	-0.931	39.580	-0.062	-0.062	0.000	0.000	0.000	0.000
397	A	413	LYS	1	0.844	0.932	42.358	0.043	0.043	0.000	0.000	0.000	0.000
398	A	414	VAL	0	0.003	0.011	45.644	0.002	0.002	0.000	0.000	0.000	0.000
399	A	415	ILE	0	-0.022	0.021	44.144	0.001	0.001	0.000	0.000	0.000	0.000
400	A	416	SER	0	0.018	0.024	48.005	0.003	0.003	0.000	0.000	0.000	0.000
401	A	417	VAL	0	-0.017	-0.019	46.792	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	418	SER	0	-0.014	-0.009	49.439	0.003	0.003	0.000	0.000	0.000	0.000
403	A	419	GLU	-1	-0.895	-0.958	50.398	-0.057	-0.057	0.000	0.000	0.000	0.000
404	A	420	ASN	0	0.010	0.020	51.200	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	421	THR	0	-0.032	-0.011	48.230	0.001	0.001	0.000	0.000	0.000	0.000
406	A	422	VAL	0	0.004	0.014	44.167	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	423	PHE	0	-0.016	-0.019	43.399	0.003	0.003	0.000	0.000	0.000	0.000
408	A	424	LEU	0	0.000	-0.005	41.647	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	425	PHE	0	0.027	0.003	38.422	0.006	0.006	0.000	0.000	0.000	0.000
410	A	426	VAL	0	-0.018	-0.013	38.199	-0.009	-0.009	0.000	0.000	0.000	0.000
411	A	427	GLY	0	0.045	0.001	37.263	0.009	0.009	0.000	0.000	0.000	0.000
412	A	428	ALA	0	-0.029	-0.026	32.924	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	429	GLY	0	-0.009	0.012	31.970	-0.010	-0.010	0.000	0.000	0.000	0.000
414	A	430	ASP	-1	-0.818	-0.932	32.712	-0.106	-0.106	0.000	0.000	0.000	0.000
415	A	431	ILE	0	-0.085	-0.028	33.702	0.003	0.003	0.000	0.000	0.000	0.000
416	A	432	ILE	0	0.002	0.015	30.366	0.002	0.002	0.000	0.000	0.000	0.000
417	A	433	TYR	0	-0.014	-0.042	27.901	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	434	SER	0	-0.011	0.009	33.607	0.005	0.005	0.000	0.000	0.000	0.000
419	A	435	SER	0	0.004	-0.013	35.625	0.008	0.008	0.000	0.000	0.000	0.000
420	A	436	ARG	1	0.972	0.982	27.580	0.158	0.158	0.000	0.000	0.000	0.000
421	A	437	ARG	1	0.920	0.980	34.154	0.076	0.076	0.000	0.000	0.000	0.000
422	A	438	PHE	0	-0.051	-0.022	37.336	0.007	0.007	0.000	0.000	0.000	0.000
423	A	439	VAL	0	-0.007	0.008	37.091	0.004	0.004	0.000	0.000	0.000	0.000
424	A	440	GLU	-1	-0.880	-0.950	34.040	-0.070	-0.070	0.000	0.000	0.000	0.000
425	A	441	ARG	1	0.809	0.886	38.576	0.059	0.059	0.000	0.000	0.000	0.000
426	A	442	TYR	0	-0.050	-0.067	42.077	0.006	0.006	0.000	0.000	0.000	0.000
427	A	443	GLN	0	0.018	-0.016	37.425	0.000	0.000	0.000	0.000	0.000	0.000
428	A	444	SER	0	-0.087	-0.027	41.281	0.005	0.005	0.000	0.000	0.000	0.000
429	A	445	SER	0	-0.077	-0.040	42.840	0.004	0.004	0.000	0.000	0.000	0.000
430	A	446	LYS	1	0.892	0.964	45.154	0.059	0.059	0.000	0.000	0.000	0.000

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