FMO DATABASE

FMODB ID: MNJMZ

Calculation Name: 2XHE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XHE

Chain ID: A

ChEMBL ID:

UniProt ID: A9UTG5

Base Structure: X-ray

Registration Date: 2023-09-23

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	566
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12005634.809208
FMO2-HF: Nuclear repulsion	11780204.589632
FMO2-HF: Total energy	-225430.219577
FMO2-MP2: Total energy	-226081.213067

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.
-29	-16.171	5.27	-5.964	-12.134	0.002

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 : 0.083 / q_NPA : 0.024

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	SER	0	-0.006	0.010	3.361	-1.712	0.049	-0.009	-0.815	-0.937	0.002
4	A	3	LEU	0	0.049	0.008	3.217	-0.427	0.479	0.081	-0.376	-0.611	-0.003
5	A	4	LYS	1	0.822	0.935	5.408	-0.996	-0.996	0.000	0.000	0.000	0.000
6	A	5	SER	0	-0.009	-0.008	3.013	-0.928	-0.502	0.041	-0.090	-0.377	0.000
7	A	6	ALA	0	-0.007	0.006	2.284	-1.571	0.831	3.048	-1.961	-3.489	0.011
8	A	7	VAL	0	0.040	0.008	3.610	-2.275	-2.434	0.059	0.679	-0.578	0.001
9	A	8	LYS	1	0.922	0.967	7.044	-1.966	-1.966	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.027	-0.027	2.366	-1.670	-0.651	0.572	-0.427	-1.164	-0.001
11	A	10	VAL	0	0.014	0.017	4.990	-1.268	-1.182	-0.001	-0.002	-0.083	0.000
12	A	11	LEU	0	0.027	0.025	6.679	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	12	THR	0	0.003	-0.005	7.696	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.033	-0.031	4.812	0.689	0.689	0.000	0.000	0.000	0.000
15	A	14	SER	0	-0.027	0.010	8.601	-0.046	-0.046	0.000	0.000	0.000	0.000
16	A	15	LEU	0	0.048	0.015	11.404	0.063	0.063	0.000	0.000	0.000	0.000
17	A	16	ARG	1	0.882	0.942	10.704	0.033	0.033	0.000	0.000	0.000	0.000
18	A	17	SER	0	-0.065	-0.046	11.962	-0.074	-0.074	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.075	-0.028	14.651	0.004	0.004	0.000	0.000	0.000	0.000
20	A	19	ALA	0	-0.021	-0.003	17.631	0.031	0.031	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.879	-0.945	20.596	-0.204	-0.204	0.000	0.000	0.000	0.000
22	A	21	GLY	0	-0.004	0.000	23.099	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	22	GLY	0	-0.028	-0.009	23.342	0.005	0.005	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.876	-0.949	24.384	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	24	TRP	0	-0.107	-0.042	21.766	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.903	0.949	17.283	0.192	0.192	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.007	-0.005	22.182	0.035	0.035	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.025	0.003	16.720	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.004	0.006	20.485	0.032	0.032	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.014	-0.016	18.305	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.687	-0.854	20.453	-0.166	-0.166	0.000	0.000	0.000	0.000
32	A	31	LYS	1	0.963	0.986	21.577	0.031	0.031	0.000	0.000	0.000	0.000
33	A	32	PRO	0	0.024	0.004	19.483	0.047	0.047	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.000	0.008	16.996	0.018	0.018	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.008	-0.002	17.068	0.052	0.052	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.863	0.926	17.943	-0.204	-0.204	0.000	0.000	0.000	0.000
37	A	36	MET	0	-0.001	0.003	12.275	0.057	0.057	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.011	-0.006	13.211	0.125	0.125	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.013	0.001	14.477	0.085	0.085	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.878	-0.926	13.322	0.518	0.518	0.000	0.000	0.000	0.000
41	A	40	CYS	0	-0.076	-0.021	9.388	0.112	0.112	0.000	0.000	0.000	0.000
42	A	41	ALA	0	0.030	0.016	11.106	0.180	0.180	0.000	0.000	0.000	0.000
43	A	42	ARG	1	0.832	0.930	13.798	-0.699	-0.699	0.000	0.000	0.000	0.000
44	A	43	MET	0	0.062	0.009	17.252	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	44	SER	0	0.010	0.002	19.759	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.847	-0.926	13.615	0.838	0.838	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.006	0.001	14.990	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	47	LEU	0	0.019	0.008	17.188	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.980	-0.972	17.452	0.268	0.268	0.000	0.000	0.000	0.000
50	A	49	LEU	0	-0.052	-0.034	12.006	0.001	0.001	0.000	0.000	0.000	0.000
51	A	50	GLY	0	-0.035	-0.015	16.321	-0.070	-0.070	0.000	0.000	0.000	0.000
52	A	51	VAL	0	-0.021	0.001	17.579	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	52	THR	0	-0.016	-0.006	20.310	0.035	0.035	0.000	0.000	0.000	0.000
54	A	53	VAL	0	0.014	-0.007	23.390	0.017	0.017	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.052	-0.032	20.327	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.931	-0.951	22.764	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.933	-0.984	23.827	-0.057	-0.057	0.000	0.000	0.000	0.000
58	A	57	VAL	0	-0.015	-0.015	24.524	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.013	0.018	26.309	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.914	0.944	29.714	0.017	0.017	0.000	0.000	0.000	0.000
61	A	60	GLN	0	0.028	0.035	26.764	0.013	0.013	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.962	0.978	31.079	0.009	0.009	0.000	0.000	0.000	0.000
63	A	62	LYS	1	0.886	0.923	31.987	0.021	0.021	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.074	0.060	31.811	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.062	-0.031	28.685	0.012	0.012	0.000	0.000	0.000	0.000
66	A	65	PRO	0	-0.006	-0.011	29.807	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	66	GLN	0	0.038	0.013	30.779	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	67	PHE	0	0.035	0.040	25.720	0.002	0.002	0.000	0.000	0.000	0.000
69	A	68	HIS	0	0.065	0.038	23.067	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	69	GLY	0	0.009	0.017	23.207	0.015	0.015	0.000	0.000	0.000	0.000
71	A	70	VAL	0	-0.029	-0.032	16.839	-0.042	-0.042	0.000	0.000	0.000	0.000
72	A	71	TYR	0	-0.007	-0.013	20.004	0.036	0.036	0.000	0.000	0.000	0.000
73	A	72	PHE	0	-0.006	-0.002	12.187	-0.070	-0.070	0.000	0.000	0.000	0.000
74	A	73	ILE	0	-0.002	-0.011	17.750	0.066	0.066	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.863	-0.935	19.165	-0.308	-0.308	0.000	0.000	0.000	0.000
76	A	75	PRO	0	-0.050	0.006	19.557	0.032	0.032	0.000	0.000	0.000	0.000
77	A	76	THR	0	0.012	-0.014	22.629	0.009	0.009	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.884	-0.957	25.917	-0.162	-0.162	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.940	-0.972	27.621	-0.124	-0.124	0.000	0.000	0.000	0.000
80	A	79	ASN	0	0.053	0.013	23.673	0.029	0.029	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.025	-0.016	25.143	0.001	0.001	0.000	0.000	0.000	0.000
82	A	81	ASP	-1	-0.876	-0.937	28.215	-0.150	-0.150	0.000	0.000	0.000	0.000
83	A	82	TYR	0	-0.005	-0.021	28.376	0.016	0.016	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.003	0.011	25.429	0.005	0.005	0.000	0.000	0.000	0.000
85	A	84	ILE	0	-0.068	-0.049	28.629	0.006	0.006	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.893	0.948	31.703	0.102	0.102	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.834	-0.910	28.978	-0.113	-0.113	0.000	0.000	0.000	0.000
88	A	87	PHE	0	-0.077	-0.032	27.439	0.005	0.005	0.000	0.000	0.000	0.000
89	A	88	ALA	0	-0.013	-0.012	33.005	0.008	0.008	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.903	-0.934	36.048	-0.082	-0.082	0.000	0.000	0.000	0.000
91	A	90	ARG	1	0.926	0.957	37.790	0.076	0.076	0.000	0.000	0.000	0.000
92	A	91	THR	0	-0.083	-0.048	36.128	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	92	PRO	0	-0.001	0.024	32.235	0.001	0.001	0.000	0.000	0.000	0.000
94	A	93	THR	0	0.039	-0.022	29.605	0.014	0.014	0.000	0.000	0.000	0.000
95	A	94	TYR	0	-0.010	-0.003	26.850	0.005	0.005	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.930	-0.962	27.698	-0.155	-0.155	0.000	0.000	0.000	0.000
97	A	96	ALA	0	-0.079	-0.055	25.866	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	97	ALA	0	-0.006	0.007	24.236	0.013	0.013	0.000	0.000	0.000	0.000
99	A	98	HIS	0	-0.020	-0.005	19.125	-0.060	-0.060	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.023	-0.008	19.816	0.013	0.013	0.000	0.000	0.000	0.000
101	A	100	PHE	0	0.006	-0.003	13.633	-0.086	-0.086	0.000	0.000	0.000	0.000
102	A	101	PHE	0	0.024	0.005	16.944	0.069	0.069	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.013	-0.018	14.932	-0.124	-0.124	0.000	0.000	0.000	0.000
104	A	103	SER	0	-0.043	-0.033	14.547	-0.068	-0.068	0.000	0.000	0.000	0.000
105	A	104	PRO	0	0.036	0.013	15.861	0.065	0.065	0.000	0.000	0.000	0.000
106	A	105	VAL	0	-0.006	0.013	18.761	0.066	0.066	0.000	0.000	0.000	0.000
107	A	106	PRO	0	-0.011	-0.006	22.078	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	107	ASP	-1	-0.821	-0.920	25.397	-0.366	-0.366	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.054	-0.029	27.894	0.014	0.014	0.000	0.000	0.000	0.000
110	A	109	LEU	0	0.006	-0.001	26.900	0.016	0.016	0.000	0.000	0.000	0.000
111	A	110	MET	0	0.034	0.021	23.579	0.006	0.006	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.017	-0.011	27.596	0.010	0.010	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.898	0.960	31.085	0.177	0.177	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.002	-0.008	26.090	0.015	0.015	0.000	0.000	0.000	0.000
115	A	114	ALA	0	-0.027	-0.011	30.278	0.008	0.008	0.000	0.000	0.000	0.000
116	A	115	SER	0	-0.077	-0.024	31.640	0.015	0.015	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.042	0.031	33.188	0.014	0.014	0.000	0.000	0.000	0.000
118	A	117	LYS	1	0.961	0.972	33.946	0.121	0.121	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.012	-0.007	29.731	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	119	VAL	0	0.040	0.048	29.674	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	120	LYS	1	0.931	0.966	29.540	0.151	0.151	0.000	0.000	0.000	0.000
122	A	121	TYR	0	-0.037	-0.043	28.852	0.002	0.002	0.000	0.000	0.000	0.000
123	A	122	VAL	0	-0.027	0.019	23.699	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	123	LYS	1	0.891	0.955	23.282	0.240	0.240	0.000	0.000	0.000	0.000
125	A	124	THR	0	0.007	0.000	18.180	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.029	0.004	19.671	0.043	0.043	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.896	0.966	13.612	0.976	0.976	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.851	-0.937	15.050	-0.683	-0.683	0.000	0.000	0.000	0.000
129	A	128	ILE	0	-0.025	-0.011	9.981	-0.185	-0.185	0.000	0.000	0.000	0.000
130	A	129	ASN	0	-0.027	-0.006	9.879	-0.133	-0.133	0.000	0.000	0.000	0.000
131	A	130	THR	0	0.031	-0.015	8.091	-0.201	-0.201	0.000	0.000	0.000	0.000
132	A	131	LEU	0	-0.029	0.005	11.196	0.161	0.161	0.000	0.000	0.000	0.000
133	A	132	PHE	0	0.009	-0.007	6.982	0.062	0.062	0.000	0.000	0.000	0.000
134	A	133	ILE	0	-0.002	-0.004	11.924	0.028	0.028	0.000	0.000	0.000	0.000
135	A	134	PRO	0	0.031	0.011	8.887	0.039	0.039	0.000	0.000	0.000	0.000
136	A	135	LYS	1	0.920	0.965	10.819	-0.369	-0.369	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.850	-0.926	12.024	0.705	0.705	0.000	0.000	0.000	0.000
138	A	137	HIS	0	0.047	0.030	8.122	0.262	0.262	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.895	0.946	7.863	-1.529	-1.529	0.000	0.000	0.000	0.000
140	A	139	VAL	0	0.023	0.020	10.169	-0.100	-0.100	0.000	0.000	0.000	0.000
141	A	140	PHE	0	-0.019	0.000	10.195	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	141	THR	0	0.017	0.005	12.128	-0.048	-0.048	0.000	0.000	0.000	0.000
143	A	142	LEU	0	-0.013	-0.016	15.040	-0.045	-0.045	0.000	0.000	0.000	0.000
144	A	143	ASN	0	-0.069	-0.029	17.543	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.885	-0.920	19.851	-0.043	-0.043	0.000	0.000	0.000	0.000
146	A	145	PRO	0	0.015	-0.025	22.757	0.018	0.018	0.000	0.000	0.000	0.000
147	A	146	HIS	0	0.027	0.020	24.881	0.006	0.006	0.000	0.000	0.000	0.000
148	A	147	GLY	0	0.015	0.003	24.293	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	148	LEU	0	0.036	0.009	25.307	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	149	VAL	0	0.033	0.022	27.364	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	150	GLN	0	-0.049	-0.029	26.383	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	151	TYR	0	-0.018	-0.018	25.383	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	152	TYR	0	-0.078	-0.077	26.418	0.002	0.002	0.000	0.000	0.000	0.000
154	A	153	GLY	0	0.048	0.037	31.108	0.001	0.001	0.000	0.000	0.000	0.000
155	A	154	SER	0	0.037	0.014	33.670	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	155	ARG	1	0.893	0.931	32.802	0.011	0.011	0.000	0.000	0.000	0.000
157	A	156	SER	0	-0.023	0.014	31.618	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	157	SER	0	-0.034	-0.015	31.670	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	158	SER	0	-0.066	-0.030	32.918	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	159	TYR	0	0.044	0.025	23.417	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	160	ASN	0	0.038	0.021	25.727	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	161	ILE	0	0.009	-0.004	24.412	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	162	ASP	-1	-0.825	-0.885	22.802	-0.258	-0.258	0.000	0.000	0.000	0.000
164	A	163	HIS	0	-0.049	-0.036	20.866	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	164	LEU	0	0.020	0.017	18.903	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	165	VAL	0	0.043	0.019	18.348	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	166	ARG	1	0.984	1.000	16.851	0.347	0.347	0.000	0.000	0.000	0.000
168	A	167	ARG	1	0.920	0.965	15.182	0.034	0.034	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.016	-0.006	13.779	-0.046	-0.046	0.000	0.000	0.000	0.000
170	A	169	SER	0	0.005	0.000	12.507	-0.056	-0.056	0.000	0.000	0.000	0.000
171	A	170	THR	0	0.048	0.040	10.534	-0.260	-0.260	0.000	0.000	0.000	0.000
172	A	171	LEU	0	-0.058	-0.018	7.896	-0.366	-0.366	0.000	0.000	0.000	0.000
173	A	172	CYS	0	-0.071	-0.041	7.360	0.009	0.009	0.000	0.000	0.000	0.000
174	A	173	THR	0	0.076	0.022	7.108	-0.501	-0.501	0.000	0.000	0.000	0.000
175	A	174	THR	0	-0.031	0.009	4.939	-1.220	-1.220	0.000	0.000	0.000	0.000
176	A	175	MET	0	-0.069	-0.018	2.822	-6.283	-3.334	1.274	-1.286	-2.936	0.000
177	A	176	ASN	0	-0.037	-0.019	3.067	-3.437	-1.102	0.140	-1.166	-1.309	-0.012
178	A	177	VAL	0	-0.040	-0.025	5.017	1.135	1.237	-0.001	-0.002	-0.099	0.000
179	A	178	ALA	0	0.049	0.023	7.739	0.013	0.013	0.000	0.000	0.000	0.000
180	A	179	PRO	0	-0.039	-0.021	10.397	0.164	0.164	0.000	0.000	0.000	0.000
181	A	180	ILE	0	-0.007	-0.004	12.957	-0.071	-0.071	0.000	0.000	0.000	0.000
182	A	181	VAL	0	-0.006	0.008	16.349	0.083	0.083	0.000	0.000	0.000	0.000
183	A	182	ARG	1	0.804	0.892	18.166	-0.119	-0.119	0.000	0.000	0.000	0.000
184	A	183	TYR	0	0.049	0.030	20.438	0.008	0.008	0.000	0.000	0.000	0.000
185	A	184	SER	0	0.023	0.016	23.237	0.003	0.003	0.000	0.000	0.000	0.000
186	A	185	SER	0	0.041	0.021	26.415	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	186	THR	0	-0.081	-0.042	29.601	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	187	SER	0	-0.018	-0.008	26.521	0.007	0.007	0.000	0.000	0.000	0.000
189	A	188	THR	0	-0.030	-0.006	28.577	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	189	PRO	0	0.078	0.018	29.240	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	190	GLY	0	-0.031	-0.012	29.133	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	191	THR	0	0.021	0.007	24.043	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.898	-0.944	24.870	-0.063	-0.063	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.959	0.983	25.446	0.115	0.115	0.000	0.000	0.000	0.000
195	A	194	MET	0	-0.003	-0.012	21.086	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	195	ALA	0	0.016	0.012	20.887	-0.034	-0.034	0.000	0.000	0.000	0.000
197	A	196	MET	0	-0.024	-0.018	21.144	-0.037	-0.037	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.087	-0.070	22.091	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	198	LEU	0	0.031	0.009	15.231	-0.058	-0.058	0.000	0.000	0.000	0.000
200	A	199	GLN	0	0.008	0.019	16.863	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	200	LYS	1	0.980	0.969	18.244	0.218	0.218	0.000	0.000	0.000	0.000
202	A	201	GLU	-1	-0.911	-0.946	16.590	-0.649	-0.649	0.000	0.000	0.000	0.000
203	A	202	ILE	0	0.019	0.007	12.932	-0.123	-0.123	0.000	0.000	0.000	0.000
204	A	203	ASP	-1	-0.800	-0.888	14.492	-0.631	-0.631	0.000	0.000	0.000	0.000
205	A	204	MET	0	-0.082	-0.025	17.067	-0.052	-0.052	0.000	0.000	0.000	0.000
206	A	205	SER	0	0.045	0.014	12.552	-0.088	-0.088	0.000	0.000	0.000	0.000
207	A	206	VAL	0	0.004	0.004	13.086	-0.157	-0.157	0.000	0.000	0.000	0.000
208	A	207	SER	0	-0.126	-0.050	14.461	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	208	GLN	0	-0.021	-0.015	15.573	0.113	0.113	0.000	0.000	0.000	0.000
210	A	209	GLY	0	-0.036	-0.013	13.246	-0.034	-0.034	0.000	0.000	0.000	0.000
211	A	210	LEU	0	-0.024	-0.013	10.648	-0.218	-0.218	0.000	0.000	0.000	0.000
212	A	211	ILE	0	-0.053	-0.009	7.319	-0.654	-0.654	0.000	0.000	0.000	0.000
213	A	212	ASN	0	-0.020	0.000	8.435	0.172	0.172	0.000	0.000	0.000	0.000
214	A	213	ALA	0	0.041	0.020	9.071	-0.242	-0.242	0.000	0.000	0.000	0.000
215	A	214	ARG	1	0.908	0.947	10.485	0.521	0.521	0.000	0.000	0.000	0.000
216	A	215	GLU	-1	-0.887	-0.951	11.786	-0.298	-0.298	0.000	0.000	0.000	0.000
217	A	216	GLY	0	-0.018	-0.005	12.598	0.040	0.040	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.977	0.987	14.354	-0.137	-0.137	0.000	0.000	0.000	0.000
219	A	218	LEU	0	-0.016	-0.001	14.559	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	219	LYS	1	0.961	0.973	13.813	0.188	0.188	0.000	0.000	0.000	0.000
221	A	220	SER	0	0.037	0.019	8.983	0.226	0.226	0.000	0.000	0.000	0.000
222	A	221	GLN	0	-0.020	0.023	12.017	-0.208	-0.208	0.000	0.000	0.000	0.000
223	A	222	PHE	0	0.039	-0.007	12.902	0.148	0.148	0.000	0.000	0.000	0.000
224	A	223	LEU	0	-0.040	-0.010	14.668	-0.072	-0.072	0.000	0.000	0.000	0.000
225	A	224	ILE	0	0.010	-0.008	17.765	0.026	0.026	0.000	0.000	0.000	0.000
226	A	225	LEU	0	-0.009	-0.011	19.979	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	226	ASP	-1	-0.720	-0.830	22.510	0.033	0.033	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.855	0.905	23.291	-0.191	-0.191	0.000	0.000	0.000	0.000
229	A	228	ALA	0	0.036	0.002	26.174	0.015	0.015	0.000	0.000	0.000	0.000
230	A	229	VAL	0	-0.069	-0.022	23.865	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	230	ASP	-1	-0.816	-0.902	26.188	0.218	0.218	0.000	0.000	0.000	0.000
232	A	231	LEU	0	0.004	-0.003	27.641	0.007	0.007	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.977	0.994	30.001	-0.146	-0.146	0.000	0.000	0.000	0.000
234	A	233	SER	0	-0.013	-0.035	25.765	0.006	0.006	0.000	0.000	0.000	0.000
235	A	234	PRO	0	0.015	0.008	26.300	0.010	0.010	0.000	0.000	0.000	0.000
236	A	235	LEU	0	-0.026	-0.018	27.763	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	236	VAL	0	-0.047	-0.003	29.300	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	237	HIS	1	0.856	0.924	30.127	-0.156	-0.156	0.000	0.000	0.000	0.000
239	A	238	GLU	-1	-0.818	-0.907	26.290	0.299	0.299	0.000	0.000	0.000	0.000
240	A	239	LEU	0	0.026	0.010	29.650	0.000	0.000	0.000	0.000	0.000	0.000
241	A	240	THR	0	-0.017	0.014	24.606	0.009	0.009	0.000	0.000	0.000	0.000
242	A	241	TYR	0	-0.023	-0.043	23.725	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	242	GLN	0	-0.016	-0.031	18.098	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	243	ALA	0	-0.027	-0.029	23.288	-0.020	-0.020	0.000	0.000	0.000	0.000
245	A	244	ALA	0	0.016	0.019	25.040	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	245	ALA	0	-0.005	-0.005	25.765	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	246	TYR	0	-0.080	-0.083	21.363	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	247	ASP	-1	-0.866	-0.903	26.741	0.186	0.186	0.000	0.000	0.000	0.000
249	A	248	LEU	0	-0.022	-0.018	29.744	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	249	LEU	0	-0.043	-0.008	29.538	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	250	ASN	0	-0.029	-0.016	30.807	0.000	0.000	0.000	0.000	0.000	0.000
252	A	251	ILE	0	-0.027	-0.008	24.829	0.005	0.005	0.000	0.000	0.000	0.000
253	A	252	GLU	-1	-0.843	-0.910	26.949	0.158	0.158	0.000	0.000	0.000	0.000
254	A	253	ASN	0	-0.085	-0.054	23.945	0.004	0.004	0.000	0.000	0.000	0.000
255	A	254	ASP	-1	-0.822	-0.907	20.438	0.370	0.370	0.000	0.000	0.000	0.000
256	A	255	ILE	0	-0.051	-0.015	23.025	0.022	0.022	0.000	0.000	0.000	0.000
257	A	256	TYR	0	0.013	-0.001	25.804	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	257	SER	0	-0.013	-0.028	28.090	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	258	TYR	0	0.007	0.041	29.272	0.004	0.004	0.000	0.000	0.000	0.000
260	A	259	SER	0	-0.008	-0.010	33.548	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	260	THR	0	-0.053	-0.010	33.990	0.006	0.006	0.000	0.000	0.000	0.000
262	A	261	VAL	0	-0.010	0.002	36.797	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	262	ASP	-1	-0.818	-0.909	37.186	0.141	0.141	0.000	0.000	0.000	0.000
264	A	263	ALA	0	-0.048	-0.033	38.380	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	264	GLY	0	-0.042	-0.036	41.006	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	265	GLY	0	-0.022	0.000	42.512	0.001	0.001	0.000	0.000	0.000	0.000
267	A	266	ARG	1	0.975	0.966	41.062	-0.097	-0.097	0.000	0.000	0.000	0.000
268	A	267	GLU	-1	-0.905	-0.967	39.992	0.115	0.115	0.000	0.000	0.000	0.000
269	A	268	GLN	0	-0.011	0.008	36.802	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	269	GLN	0	0.000	-0.005	35.747	0.010	0.010	0.000	0.000	0.000	0.000
271	A	270	ARG	1	0.873	0.937	26.873	-0.241	-0.241	0.000	0.000	0.000	0.000
272	A	271	GLN	0	0.027	0.014	28.868	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	272	VAL	0	-0.075	-0.034	23.768	0.001	0.001	0.000	0.000	0.000	0.000
274	A	273	VAL	0	0.034	0.008	20.014	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	274	LEU	0	-0.002	0.002	20.889	0.022	0.022	0.000	0.000	0.000	0.000
276	A	275	GLY	0	0.023	-0.001	16.993	0.007	0.007	0.000	0.000	0.000	0.000
277	A	276	GLU	-1	-0.864	-0.954	11.731	0.846	0.846	0.000	0.000	0.000	0.000
278	A	277	ASP	-1	-0.923	-0.949	14.477	0.632	0.632	0.000	0.000	0.000	0.000
279	A	278	ASP	-1	-0.813	-0.906	16.254	0.380	0.380	0.000	0.000	0.000	0.000
280	A	279	ASP	-1	-0.910	-0.977	18.150	0.523	0.523	0.000	0.000	0.000	0.000
281	A	280	ILE	0	0.015	0.010	19.176	0.003	0.003	0.000	0.000	0.000	0.000
282	A	281	TRP	0	0.017	0.018	17.821	-0.015	-0.015	0.000	0.000	0.000	0.000
283	A	282	LEU	0	0.002	-0.006	13.820	0.030	0.030	0.000	0.000	0.000	0.000
284	A	283	GLN	0	0.001	0.015	17.812	-0.075	-0.075	0.000	0.000	0.000	0.000
285	A	284	MET	0	-0.059	-0.039	19.760	-0.044	-0.044	0.000	0.000	0.000	0.000
286	A	285	ARG	1	0.899	0.963	13.430	-0.805	-0.805	0.000	0.000	0.000	0.000
287	A	286	HIS	0	0.003	0.000	16.166	-0.061	-0.061	0.000	0.000	0.000	0.000
288	A	287	LEU	0	-0.010	0.010	21.684	-0.015	-0.015	0.000	0.000	0.000	0.000
289	A	288	HIS	0	0.099	0.056	24.941	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	289	ILE	0	0.077	0.011	28.435	0.003	0.003	0.000	0.000	0.000	0.000
291	A	290	SER	0	-0.054	-0.018	30.088	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.938	-0.980	28.016	0.328	0.328	0.000	0.000	0.000	0.000
293	A	292	VAL	0	-0.030	-0.014	26.068	0.003	0.003	0.000	0.000	0.000	0.000
294	A	293	PHE	0	0.006	0.013	28.984	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	294	ARG	1	0.962	0.966	32.274	-0.251	-0.251	0.000	0.000	0.000	0.000
296	A	295	LYS	1	0.911	0.970	27.312	-0.345	-0.345	0.000	0.000	0.000	0.000
297	A	296	VAL	0	0.070	0.043	27.251	0.004	0.004	0.000	0.000	0.000	0.000
298	A	297	LYS	1	0.867	0.944	29.526	-0.201	-0.201	0.000	0.000	0.000	0.000
299	A	298	SER	0	0.005	-0.002	31.832	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	299	SER	0	0.038	0.029	26.638	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	300	PHE	0	-0.029	-0.014	29.853	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	301	ASP	-1	-0.829	-0.929	31.649	0.191	0.191	0.000	0.000	0.000	0.000
303	A	302	GLU	-1	-0.987	-1.003	31.461	0.260	0.260	0.000	0.000	0.000	0.000
304	A	303	PHE	0	-0.020	-0.001	27.612	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	304	CYS	0	0.002	-0.009	31.463	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	305	VAL	0	0.003	0.002	34.758	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	306	SER	0	-0.077	-0.039	31.208	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	307	ALA	0	0.025	0.004	32.269	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	308	ARG	1	0.894	0.956	33.889	-0.160	-0.160	0.000	0.000	0.000	0.000
310	A	309	ARG	1	0.861	0.929	36.750	-0.190	-0.190	0.000	0.000	0.000	0.000
311	A	310	LEU	0	-0.003	0.020	30.943	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	311	GLN	0	-0.007	0.015	35.578	0.000	0.000	0.000	0.000	0.000	0.000
313	A	312	GLY	0	0.022	-0.003	38.407	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	313	LEU	0	-0.038	-0.012	39.924	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	314	ARG	1	0.934	0.933	42.520	-0.137	-0.137	0.000	0.000	0.000	0.000
316	A	315	ASP	-1	-0.881	-0.924	40.009	0.159	0.159	0.000	0.000	0.000	0.000
317	A	316	SER	0	-0.029	-0.011	43.389	0.001	0.001	0.000	0.000	0.000	0.000
318	A	317	GLN	0	-0.032	-0.011	45.786	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	318	GLN	0	0.010	-0.001	42.942	0.003	0.003	0.000	0.000	0.000	0.000
320	A	319	GLY	0	0.028	0.023	45.252	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	320	GLU	-1	-0.908	-0.973	44.520	0.122	0.122	0.000	0.000	0.000	0.000
322	A	321	GLY	0	0.014	0.015	42.871	0.006	0.006	0.000	0.000	0.000	0.000
323	A	322	GLY	0	0.013	-0.008	38.653	0.002	0.002	0.000	0.000	0.000	0.000
324	A	323	ALA	0	0.050	0.032	38.370	0.007	0.007	0.000	0.000	0.000	0.000
325	A	324	GLY	0	0.011	0.008	40.138	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	325	ALA	0	0.008	0.004	38.309	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	326	LEU	0	0.031	0.011	34.106	0.003	0.003	0.000	0.000	0.000	0.000
328	A	327	LYS	1	0.847	0.936	37.360	-0.137	-0.137	0.000	0.000	0.000	0.000
329	A	328	GLN	0	0.011	-0.003	40.238	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	329	MET	0	-0.008	0.009	34.188	0.002	0.002	0.000	0.000	0.000	0.000
331	A	330	LEU	0	-0.003	0.007	33.635	0.002	0.002	0.000	0.000	0.000	0.000
332	A	331	LYS	1	0.906	0.969	36.999	-0.117	-0.117	0.000	0.000	0.000	0.000
333	A	332	ASP	-1	-0.878	-0.950	39.793	0.131	0.131	0.000	0.000	0.000	0.000
334	A	333	LEU	0	-0.049	-0.024	34.622	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	334	PRO	0	0.036	0.020	34.426	0.014	0.014	0.000	0.000	0.000	0.000
336	A	335	GLN	0	-0.004	-0.012	31.707	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	336	HIS	0	0.027	0.014	29.787	0.023	0.023	0.000	0.000	0.000	0.000
338	A	337	ARG	1	0.950	0.968	28.638	-0.204	-0.204	0.000	0.000	0.000	0.000
339	A	338	GLU	-1	-0.951	-0.984	24.487	0.310	0.310	0.000	0.000	0.000	0.000
340	A	339	GLN	0	0.064	0.028	24.370	0.008	0.008	0.000	0.000	0.000	0.000
341	A	340	MET	0	-0.001	0.010	27.183	0.005	0.005	0.000	0.000	0.000	0.000
342	A	341	GLN	0	-0.022	-0.015	27.826	-0.019	-0.019	0.000	0.000	0.000	0.000
343	A	342	LYS	1	0.975	0.999	20.906	-0.436	-0.436	0.000	0.000	0.000	0.000
344	A	343	TYR	0	0.020	-0.003	26.430	0.003	0.003	0.000	0.000	0.000	0.000
345	A	344	SER	0	-0.089	-0.037	28.874	-0.012	-0.012	0.000	0.000	0.000	0.000
346	A	345	LEU	0	0.036	0.027	24.758	-0.013	-0.013	0.000	0.000	0.000	0.000
347	A	346	HIS	0	0.029	0.016	23.215	-0.022	-0.022	0.000	0.000	0.000	0.000
348	A	347	LEU	0	-0.047	-0.024	28.332	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	348	ASP	-1	-0.855	-0.922	31.628	0.188	0.188	0.000	0.000	0.000	0.000
350	A	349	MET	0	0.014	0.021	24.781	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	350	SER	0	-0.002	-0.012	29.398	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	351	ASN	0	-0.064	-0.034	31.123	-0.014	-0.014	0.000	0.000	0.000	0.000
353	A	352	ALA	0	0.051	0.030	32.862	-0.009	-0.009	0.000	0.000	0.000	0.000
354	A	353	ILE	0	0.020	0.006	28.520	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	354	ASN	0	-0.051	-0.038	33.139	0.000	0.000	0.000	0.000	0.000	0.000
356	A	355	MET	0	-0.078	-0.031	35.809	-0.010	-0.010	0.000	0.000	0.000	0.000
357	A	356	ALA	0	0.018	0.020	35.171	-0.010	-0.010	0.000	0.000	0.000	0.000
358	A	357	PHE	0	-0.030	0.004	34.081	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	358	SER	0	0.026	0.005	37.391	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	359	SER	0	0.037	-0.007	40.831	0.002	0.002	0.000	0.000	0.000	0.000
361	A	360	THR	0	-0.013	-0.002	42.332	0.000	0.000	0.000	0.000	0.000	0.000
362	A	361	ILE	0	0.052	0.028	36.319	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	362	ASP	-1	-0.885	-0.933	38.670	0.158	0.158	0.000	0.000	0.000	0.000
364	A	363	SER	0	-0.028	-0.014	40.028	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	364	CYS	0	-0.050	-0.026	38.847	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	365	THR	0	0.026	0.010	34.968	0.004	0.004	0.000	0.000	0.000	0.000
367	A	366	LYS	1	0.942	0.966	37.483	-0.123	-0.123	0.000	0.000	0.000	0.000
368	A	367	ALA	0	0.038	0.031	39.977	0.000	0.000	0.000	0.000	0.000	0.000
369	A	368	GLU	-1	-0.794	-0.905	35.002	0.163	0.163	0.000	0.000	0.000	0.000
370	A	369	GLN	0	0.001	-0.009	32.691	0.008	0.008	0.000	0.000	0.000	0.000
371	A	370	ASN	0	0.018	0.010	36.680	0.007	0.007	0.000	0.000	0.000	0.000
372	A	371	ILE	0	-0.033	-0.011	38.266	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	372	VAL	0	-0.045	-0.021	33.018	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	373	THR	0	-0.081	-0.046	34.167	0.003	0.003	0.000	0.000	0.000	0.000
375	A	374	GLU	-1	-0.973	-0.989	36.343	0.109	0.109	0.000	0.000	0.000	0.000
376	A	375	GLU	-1	-0.947	-0.981	38.870	0.135	0.135	0.000	0.000	0.000	0.000
377	A	376	GLU	-1	-0.945	-0.974	40.348	0.116	0.116	0.000	0.000	0.000	0.000
378	A	377	GLN	0	-0.062	-0.054	40.316	0.007	0.007	0.000	0.000	0.000	0.000
379	A	378	ASP	-1	-0.946	-0.963	41.394	0.120	0.120	0.000	0.000	0.000	0.000
380	A	379	GLY	0	0.089	0.059	42.011	0.000	0.000	0.000	0.000	0.000	0.000
381	A	380	ASN	0	-0.067	-0.046	43.034	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	381	LYS	1	0.957	0.979	43.354	-0.093	-0.093	0.000	0.000	0.000	0.000
383	A	382	VAL	0	0.008	0.038	42.291	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	383	ARG	1	0.885	0.927	44.192	-0.084	-0.084	0.000	0.000	0.000	0.000
385	A	384	ASP	-1	-0.869	-0.937	46.660	0.074	0.074	0.000	0.000	0.000	0.000
386	A	385	PHE	0	0.028	0.005	41.333	0.000	0.000	0.000	0.000	0.000	0.000
387	A	386	ILE	0	0.002	-0.018	44.888	0.003	0.003	0.000	0.000	0.000	0.000
388	A	387	GLY	0	0.001	0.011	47.122	0.000	0.000	0.000	0.000	0.000	0.000
389	A	388	GLU	-1	-0.921	-0.969	43.411	0.111	0.111	0.000	0.000	0.000	0.000
390	A	389	VAL	0	-0.002	0.004	42.741	0.003	0.003	0.000	0.000	0.000	0.000
391	A	390	ALA	0	-0.030	-0.001	45.118	0.000	0.000	0.000	0.000	0.000	0.000
392	A	391	SER	0	0.014	-0.006	46.767	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	392	VAL	0	0.030	0.009	42.202	0.000	0.000	0.000	0.000	0.000	0.000
394	A	393	VAL	0	-0.011	-0.013	44.921	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	394	VAL	0	-0.036	0.000	46.968	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	395	ASP	-1	-0.869	-0.940	46.801	0.096	0.096	0.000	0.000	0.000	0.000
397	A	396	ARG	1	0.930	0.955	47.569	-0.069	-0.069	0.000	0.000	0.000	0.000
398	A	397	ARG	1	0.869	0.933	46.367	-0.101	-0.101	0.000	0.000	0.000	0.000
399	A	398	VAL	0	0.004	0.022	42.048	0.005	0.005	0.000	0.000	0.000	0.000
400	A	399	SER	0	0.030	0.035	39.077	-0.008	-0.008	0.000	0.000	0.000	0.000
401	A	400	THR	0	0.053	0.004	41.269	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	401	GLU	-1	-0.872	-0.936	35.205	0.141	0.141	0.000	0.000	0.000	0.000
403	A	402	ASP	-1	-0.815	-0.924	37.211	0.143	0.143	0.000	0.000	0.000	0.000
404	A	403	LYS	1	0.883	0.950	38.937	-0.085	-0.085	0.000	0.000	0.000	0.000
405	A	404	LEU	0	-0.021	-0.021	38.430	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	405	ARG	1	0.830	0.916	32.214	-0.172	-0.172	0.000	0.000	0.000	0.000
407	A	406	CYS	0	0.012	0.017	36.929	0.002	0.002	0.000	0.000	0.000	0.000
408	A	407	LEU	0	-0.016	-0.012	39.333	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	408	MET	0	-0.027	-0.016	34.298	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	409	LEU	0	0.008	0.013	33.485	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	410	CYS	0	-0.042	-0.005	37.184	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	411	VAL	0	-0.030	-0.022	39.525	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	412	LEU	0	-0.042	-0.027	34.090	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	413	ALA	0	-0.038	0.002	37.882	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	414	LYS	1	0.896	0.950	39.499	-0.075	-0.075	0.000	0.000	0.000	0.000
416	A	415	ASN	0	-0.047	-0.002	40.173	-0.007	-0.007	0.000	0.000	0.000	0.000
417	A	416	GLY	0	0.047	0.022	41.526	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	417	THR	0	-0.004	-0.006	44.679	0.002	0.002	0.000	0.000	0.000	0.000
419	A	418	SER	0	0.015	0.024	47.180	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	419	SER	0	0.083	0.020	49.625	0.003	0.003	0.000	0.000	0.000	0.000
421	A	420	HIS	0	-0.007	0.002	50.633	0.001	0.001	0.000	0.000	0.000	0.000
422	A	421	GLU	-1	-0.912	-0.965	50.428	0.060	0.060	0.000	0.000	0.000	0.000
423	A	422	LEU	0	-0.001	0.004	44.616	0.003	0.003	0.000	0.000	0.000	0.000
424	A	423	ASN	0	-0.004	-0.007	48.656	0.001	0.001	0.000	0.000	0.000	0.000
425	A	424	ASN	0	0.020	0.004	50.645	0.000	0.000	0.000	0.000	0.000	0.000
426	A	425	LEU	0	-0.032	0.012	45.790	0.001	0.001	0.000	0.000	0.000	0.000
427	A	426	LEU	0	0.014	-0.014	44.558	0.003	0.003	0.000	0.000	0.000	0.000
428	A	427	ASP	-1	-0.851	-0.914	48.247	0.050	0.050	0.000	0.000	0.000	0.000
429	A	428	ASN	0	-0.056	-0.030	51.407	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	429	ALA	0	0.000	0.002	46.672	0.002	0.002	0.000	0.000	0.000	0.000
431	A	430	ASN	0	-0.091	-0.035	48.095	0.000	0.000	0.000	0.000	0.000	0.000
432	A	431	ILE	0	0.023	0.023	43.847	0.002	0.002	0.000	0.000	0.000	0.000
433	A	432	ALA	0	0.031	0.013	46.361	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	433	THR	0	0.053	0.005	45.944	0.002	0.002	0.000	0.000	0.000	0.000
435	A	434	PRO	0	0.003	-0.001	44.879	0.000	0.000	0.000	0.000	0.000	0.000
436	A	435	SER	0	0.026	0.009	41.777	0.000	0.000	0.000	0.000	0.000	0.000
437	A	436	ARG	1	0.829	0.899	41.369	-0.050	-0.050	0.000	0.000	0.000	0.000
438	A	437	SER	0	-0.001	0.012	39.813	0.001	0.001	0.000	0.000	0.000	0.000
439	A	438	ALA	0	0.047	0.017	37.231	0.000	0.000	0.000	0.000	0.000	0.000
440	A	439	ILE	0	-0.026	-0.005	37.351	0.005	0.005	0.000	0.000	0.000	0.000
441	A	440	TYR	0	0.034	-0.007	39.426	0.001	0.001	0.000	0.000	0.000	0.000
442	A	441	ASN	0	0.009	0.003	36.730	-0.006	-0.006	0.000	0.000	0.000	0.000
443	A	442	LEU	0	0.014	0.015	34.310	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	443	GLU	-1	-0.977	-0.996	35.821	0.040	0.040	0.000	0.000	0.000	0.000
445	A	444	MET	0	-0.060	-0.024	35.150	-0.006	-0.006	0.000	0.000	0.000	0.000
446	A	445	LEU	0	-0.045	-0.013	29.871	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	446	GLY	0	-0.042	-0.016	32.770	0.007	0.007	0.000	0.000	0.000	0.000
448	A	447	ALA	0	-0.026	-0.010	35.194	0.004	0.004	0.000	0.000	0.000	0.000
449	A	448	THR	0	-0.086	-0.049	36.754	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	449	VAL	0	0.089	0.051	39.519	0.004	0.004	0.000	0.000	0.000	0.000
451	A	450	VAL	0	0.045	0.013	42.072	0.002	0.002	0.000	0.000	0.000	0.000
452	A	451	ALA	0	-0.053	-0.042	45.575	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	452	ASP	-1	-0.960	-0.974	47.543	0.032	0.032	0.000	0.000	0.000	0.000
454	A	453	ARG	1	0.969	0.993	41.164	-0.033	-0.033	0.000	0.000	0.000	0.000
455	A	454	ARG	1	0.900	0.949	44.453	-0.028	-0.028	0.000	0.000	0.000	0.000
456	A	455	GLY	0	0.081	0.052	42.687	0.001	0.001	0.000	0.000	0.000	0.000
457	A	456	ARG	1	0.908	0.944	37.123	-0.042	-0.042	0.000	0.000	0.000	0.000
458	A	457	LYS	1	0.912	0.949	38.982	-0.029	-0.029	0.000	0.000	0.000	0.000
459	A	458	PRO	0	0.067	0.031	37.421	0.002	0.002	0.000	0.000	0.000	0.000
460	A	459	LYS	1	0.956	0.985	30.781	-0.127	-0.127	0.000	0.000	0.000	0.000
461	A	460	THR	0	0.003	0.001	33.444	0.004	0.004	0.000	0.000	0.000	0.000
462	A	461	MET	0	-0.033	-0.012	27.004	0.005	0.005	0.000	0.000	0.000	0.000
463	A	462	LYS	1	0.997	1.003	28.567	-0.157	-0.157	0.000	0.000	0.000	0.000
464	A	463	ARG	1	0.849	0.900	27.298	-0.219	-0.219	0.000	0.000	0.000	0.000
465	A	464	ILE	0	-0.036	0.022	24.797	0.015	0.015	0.000	0.000	0.000	0.000
466	A	465	GLU	-1	-0.966	-0.973	29.172	0.160	0.160	0.000	0.000	0.000	0.000
467	A	466	ARG	1	0.797	0.867	24.018	-0.306	-0.306	0.000	0.000	0.000	0.000
468	A	467	ASP	-1	-0.915	-0.949	30.261	0.214	0.214	0.000	0.000	0.000	0.000
469	A	468	MET	0	-0.078	-0.035	28.288	0.027	0.027	0.000	0.000	0.000	0.000
470	A	469	PRO	0	0.030	0.030	31.195	-0.013	-0.013	0.000	0.000	0.000	0.000
471	A	470	TYR	0	-0.015	-0.024	30.220	-0.016	-0.016	0.000	0.000	0.000	0.000
472	A	471	VAL	0	0.071	0.025	34.653	0.001	0.001	0.000	0.000	0.000	0.000
473	A	472	LEU	0	-0.024	-0.010	35.322	-0.005	-0.005	0.000	0.000	0.000	0.000
474	A	473	SER	0	-0.076	-0.040	30.384	0.007	0.007	0.000	0.000	0.000	0.000
475	A	474	ARG	1	0.948	0.977	31.577	-0.151	-0.151	0.000	0.000	0.000	0.000
476	A	475	TRP	0	-0.018	-0.004	28.143	-0.006	-0.006	0.000	0.000	0.000	0.000
477	A	476	THR	0	-0.011	-0.004	25.554	0.024	0.024	0.000	0.000	0.000	0.000
478	A	477	PRO	0	0.030	0.015	23.632	-0.018	-0.018	0.000	0.000	0.000	0.000
479	A	478	ILE	0	0.018	0.011	24.934	0.018	0.018	0.000	0.000	0.000	0.000
480	A	479	VAL	0	0.006	-0.009	19.972	0.004	0.004	0.000	0.000	0.000	0.000
481	A	480	LYS	1	0.936	0.971	20.672	-0.396	-0.396	0.000	0.000	0.000	0.000
482	A	481	ASP	-1	-0.759	-0.852	21.354	0.298	0.298	0.000	0.000	0.000	0.000
483	A	482	LEU	0	-0.034	-0.019	20.940	-0.004	-0.004	0.000	0.000	0.000	0.000
484	A	483	MET	0	-0.050	0.000	16.281	0.021	0.021	0.000	0.000	0.000	0.000
485	A	484	GLU	-1	-0.792	-0.907	18.466	0.419	0.419	0.000	0.000	0.000	0.000
486	A	485	TYR	0	-0.021	-0.028	20.426	-0.016	-0.016	0.000	0.000	0.000	0.000
487	A	486	ILE	0	0.021	0.014	16.722	-0.029	-0.029	0.000	0.000	0.000	0.000
488	A	487	ALA	0	-0.065	-0.028	16.727	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	488	THR	0	-0.071	-0.052	17.865	-0.002	-0.002	0.000	0.000	0.000	0.000
490	A	489	GLY	0	0.005	-0.009	20.190	-0.035	-0.035	0.000	0.000	0.000	0.000
491	A	490	GLN	0	-0.007	0.007	21.875	-0.028	-0.028	0.000	0.000	0.000	0.000
492	A	491	LEU	0	-0.080	-0.036	21.985	-0.005	-0.005	0.000	0.000	0.000	0.000
493	A	492	ASP	-1	-0.865	-0.933	24.785	0.096	0.096	0.000	0.000	0.000	0.000
494	A	493	LEU	0	-0.016	-0.018	25.147	0.000	0.000	0.000	0.000	0.000	0.000
495	A	494	GLU	-1	-0.910	-0.948	27.165	0.038	0.038	0.000	0.000	0.000	0.000
496	A	495	SER	0	-0.040	-0.022	27.989	-0.004	-0.004	0.000	0.000	0.000	0.000
497	A	496	TYR	0	0.012	-0.009	23.530	0.007	0.007	0.000	0.000	0.000	0.000
498	A	497	PRO	0	0.061	0.059	24.328	0.009	0.009	0.000	0.000	0.000	0.000
499	A	498	ALA	0	-0.031	-0.023	21.452	0.008	0.008	0.000	0.000	0.000	0.000
500	A	499	VAL	0	-0.026	0.003	21.280	-0.010	-0.010	0.000	0.000	0.000	0.000
501	A	500	ARG	1	0.834	0.898	16.166	0.374	0.374	0.000	0.000	0.000	0.000
502	A	501	ASP	-1	-0.873	-0.957	20.586	-0.169	-0.169	0.000	0.000	0.000	0.000
503	A	502	GLY	0	0.065	0.034	22.216	0.027	0.027	0.000	0.000	0.000	0.000
504	A	503	PRO	0	0.001	-0.016	24.009	0.024	0.024	0.000	0.000	0.000	0.000
505	A	504	SER	0	-0.060	-0.026	19.726	-0.005	-0.005	0.000	0.000	0.000	0.000
506	A	505	VAL	0	-0.060	-0.003	19.392	0.029	0.029	0.000	0.000	0.000	0.000
507	A	506	VAL	0	-0.006	0.005	21.774	0.006	0.006	0.000	0.000	0.000	0.000
508	A	507	GLN	0	-0.007	-0.014	23.854	0.013	0.013	0.000	0.000	0.000	0.000
509	A	508	PRO	0	-0.043	-0.013	25.499	-0.020	-0.020	0.000	0.000	0.000	0.000
510	A	509	LYS	1	1.006	1.009	28.689	-0.054	-0.054	0.000	0.000	0.000	0.000
511	A	561	GLU	-1	-0.935	-0.972	8.609	0.973	0.973	0.000	0.000	0.000	0.000
512	A	562	SER	0	-0.010	-0.022	5.080	0.517	0.517	0.000	0.000	0.000	0.000
513	A	563	ALA	0	-0.046	-0.011	5.369	0.075	0.075	0.000	0.000	0.000	0.000
514	A	564	LYS	1	0.888	0.950	7.376	-0.921	-0.921	0.000	0.000	0.000	0.000
515	A	565	PRO	0	-0.011	0.007	7.576	0.411	0.411	0.000	0.000	0.000	0.000
516	A	566	LYS	1	0.951	0.976	3.307	-9.787	-8.785	0.066	-0.518	-0.551	0.004
517	A	567	LEU	0	-0.014	-0.006	8.715	-0.426	-0.426	0.000	0.000	0.000	0.000
518	A	568	PHE	0	-0.006	0.011	6.697	0.162	0.162	0.000	0.000	0.000	0.000
519	A	569	VAL	0	0.004	-0.011	12.217	-0.129	-0.129	0.000	0.000	0.000	0.000
520	A	570	PHE	0	-0.002	0.007	15.258	0.031	0.031	0.000	0.000	0.000	0.000
521	A	571	ILE	0	-0.005	0.004	16.990	-0.035	-0.035	0.000	0.000	0.000	0.000
522	A	572	ASN	0	0.031	0.003	20.473	-0.017	-0.017	0.000	0.000	0.000	0.000
523	A	573	GLY	0	0.004	-0.020	22.655	0.013	0.013	0.000	0.000	0.000	0.000
524	A	574	THR	0	-0.012	-0.006	22.755	0.000	0.000	0.000	0.000	0.000	0.000
525	A	575	VAL	0	-0.034	-0.006	17.720	0.001	0.001	0.000	0.000	0.000	0.000
526	A	576	SER	0	0.079	0.041	20.981	-0.012	-0.012	0.000	0.000	0.000	0.000
527	A	577	TYR	0	0.069	0.015	19.810	0.044	0.044	0.000	0.000	0.000	0.000
528	A	578	ASN	0	0.005	0.009	20.989	0.053	0.053	0.000	0.000	0.000	0.000
529	A	579	GLU	-1	-0.768	-0.870	20.308	0.303	0.303	0.000	0.000	0.000	0.000
530	A	580	ILE	0	0.003	0.003	15.879	0.062	0.062	0.000	0.000	0.000	0.000
531	A	581	ARG	1	0.798	0.878	16.798	-0.304	-0.304	0.000	0.000	0.000	0.000
532	A	582	CYS	0	-0.048	-0.015	18.570	0.032	0.032	0.000	0.000	0.000	0.000
533	A	583	ALA	0	0.043	0.027	13.703	0.031	0.031	0.000	0.000	0.000	0.000
534	A	584	TYR	0	-0.042	-0.043	12.551	0.233	0.233	0.000	0.000	0.000	0.000
535	A	585	GLU	-1	-0.859	-0.933	15.502	0.496	0.496	0.000	0.000	0.000	0.000
536	A	586	VAL	0	0.010	-0.015	15.601	-0.007	-0.007	0.000	0.000	0.000	0.000
537	A	587	SER	0	-0.028	0.009	11.970	0.131	0.131	0.000	0.000	0.000	0.000
538	A	588	GLN	0	-0.091	-0.050	13.743	0.072	0.072	0.000	0.000	0.000	0.000
539	A	589	SER	0	-0.018	0.014	15.832	-0.077	-0.077	0.000	0.000	0.000	0.000
540	A	590	SER	0	0.003	-0.007	17.717	-0.018	-0.018	0.000	0.000	0.000	0.000
541	A	591	GLY	0	0.034	0.017	15.321	0.048	0.048	0.000	0.000	0.000	0.000
542	A	592	TYR	0	-0.053	-0.022	11.913	0.024	0.024	0.000	0.000	0.000	0.000
543	A	593	GLU	-1	-0.845	-0.922	7.182	2.172	2.172	0.000	0.000	0.000	0.000
544	A	594	VAL	0	-0.020	-0.024	9.844	-0.013	-0.013	0.000	0.000	0.000	0.000
545	A	595	TYR	0	-0.068	-0.065	5.467	0.872	0.872	0.000	0.000	0.000	0.000
546	A	596	ILE	0	0.013	0.007	10.824	-0.182	-0.182	0.000	0.000	0.000	0.000
547	A	597	GLY	0	0.057	0.016	13.464	0.055	0.055	0.000	0.000	0.000	0.000
548	A	598	ALA	0	0.018	0.015	15.208	-0.038	-0.038	0.000	0.000	0.000	0.000
549	A	599	HIS	0	-0.018	-0.012	17.784	0.025	0.025	0.000	0.000	0.000	0.000
550	A	600	ASN	0	0.032	0.016	19.633	0.017	0.017	0.000	0.000	0.000	0.000
551	A	601	ILE	0	0.005	0.009	17.197	0.014	0.014	0.000	0.000	0.000	0.000
552	A	602	ALA	0	-0.030	0.003	20.948	-0.023	-0.023	0.000	0.000	0.000	0.000
553	A	603	THR	0	-0.003	-0.003	24.659	0.013	0.013	0.000	0.000	0.000	0.000
554	A	604	PRO	0	0.023	0.008	26.720	-0.015	-0.015	0.000	0.000	0.000	0.000
555	A	605	ALA	0	0.047	0.028	29.852	-0.014	-0.014	0.000	0.000	0.000	0.000
556	A	606	GLU	-1	-0.852	-0.934	26.372	0.177	0.177	0.000	0.000	0.000	0.000
557	A	607	PHE	0	-0.010	-0.018	27.624	-0.015	-0.015	0.000	0.000	0.000	0.000
558	A	608	VAL	0	0.006	-0.012	29.688	-0.014	-0.014	0.000	0.000	0.000	0.000
559	A	609	GLU	-1	-0.900	-0.941	32.277	0.071	0.071	0.000	0.000	0.000	0.000
560	A	610	LEU	0	-0.051	-0.020	27.076	-0.014	-0.014	0.000	0.000	0.000	0.000
561	A	611	VAL	0	-0.010	-0.013	31.626	-0.013	-0.013	0.000	0.000	0.000	0.000
562	A	612	SER	0	-0.057	-0.030	33.652	-0.011	-0.011	0.000	0.000	0.000	0.000
563	A	613	LEU	0	0.020	-0.004	33.203	-0.010	-0.010	0.000	0.000	0.000	0.000
564	A	614	LEU	0	-0.084	-0.020	31.594	-0.009	-0.009	0.000	0.000	0.000	0.000
565	A	615	ASP	-1	-0.885	-0.948	35.265	0.030	0.030	0.000	0.000	0.000	0.000
566	A	616	LYS	1	0.876	0.959	36.964	-0.053	-0.053	0.000	0.000	0.000	0.000

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