FMO DATABASE

FMODB ID: 5JN2Z

Calculation Name: 5VM1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5VM1

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	484
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8874299.057408
FMO2-HF: Nuclear repulsion	8694444.992768
FMO2-HF: Total energy	-179854.064639
FMO2-MP2: Total energy	-180381.838352

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.
-38.934	-33.377	21.752	-12.171	-15.136	-0.023

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 : -0.024 / q_NPA : 0.010

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	TYR	0	-0.016	-0.035	2.603	-0.030	3.910	1.717	-2.041	-3.616	-0.008
4	A	3	LEU	0	0.002	-0.002	5.847	-0.046	-0.046	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.022	0.020	9.605	-0.114	-0.114	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.056	-0.036	12.852	0.080	0.080	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.815	-0.900	16.118	0.013	0.013	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.011	-0.003	19.412	0.030	0.030	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.075	0.036	22.508	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.049	-0.051	24.946	0.013	0.013	0.000	0.000	0.000	0.000
11	A	10	SER	0	0.007	0.008	28.014	0.003	0.003	0.000	0.000	0.000	0.000
12	A	11	GLY	0	-0.005	-0.012	25.940	0.011	0.011	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.056	-0.012	19.923	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.887	0.937	18.391	-0.119	-0.119	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.003	0.001	15.374	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.029	-0.021	12.999	0.001	0.001	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.003	0.007	7.762	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.004	-0.004	7.327	0.002	0.002	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.735	-0.873	5.229	-0.687	-0.687	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.837	-0.918	2.442	-24.851	-19.209	2.516	-3.517	-4.640	-0.049
21	A	20	ALA	0	-0.065	-0.024	4.550	0.335	0.462	-0.001	-0.011	-0.115	0.000
22	A	21	GLN	0	-0.012	0.000	7.829	0.618	0.618	0.000	0.000	0.000	0.000
23	A	22	ASN	0	-0.038	-0.027	9.263	0.309	0.309	0.000	0.000	0.000	0.000
24	A	23	PRO	0	0.003	-0.009	10.530	0.064	0.064	0.000	0.000	0.000	0.000
25	A	24	VAL	0	-0.007	0.003	8.412	0.096	0.096	0.000	0.000	0.000	0.000
26	A	25	GLY	0	-0.023	-0.025	11.783	0.114	0.114	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.014	-0.010	14.035	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.031	0.002	16.693	0.027	0.027	0.000	0.000	0.000	0.000
29	A	28	HIS	0	0.020	-0.002	19.302	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.035	0.026	22.146	0.032	0.032	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.965	-0.975	24.502	0.186	0.186	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.083	-0.040	26.186	0.014	0.014	0.000	0.000	0.000	0.000
33	A	32	ASP	-1	-0.849	-0.907	29.660	0.119	0.119	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.071	-0.045	32.737	0.000	0.000	0.000	0.000	0.000	0.000
35	A	34	SER	0	0.016	0.030	35.122	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.937	0.947	36.079	-0.075	-0.075	0.000	0.000	0.000	0.000
37	A	36	PRO	0	-0.005	0.009	40.735	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	37	HIS	1	0.851	0.937	43.992	-0.062	-0.062	0.000	0.000	0.000	0.000
39	A	38	PRO	0	0.063	0.030	44.579	0.001	0.001	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.032	0.017	43.649	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	40	TRP	0	0.011	0.000	41.195	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.050	-0.054	35.767	0.004	0.004	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.736	-0.855	35.652	0.075	0.075	0.000	0.000	0.000	0.000
44	A	43	GLN	0	0.022	0.005	29.938	0.006	0.006	0.000	0.000	0.000	0.000
45	A	44	ASP	-1	-0.884	-0.938	32.709	0.146	0.146	0.000	0.000	0.000	0.000
46	A	45	PRO	0	0.035	0.019	28.472	0.015	0.015	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.014	0.003	27.683	0.024	0.024	0.000	0.000	0.000	0.000
48	A	47	GLN	0	0.018	0.007	28.545	0.035	0.035	0.000	0.000	0.000	0.000
49	A	48	TRP	0	0.051	0.012	24.838	0.022	0.022	0.000	0.000	0.000	0.000
50	A	49	ILE	0	0.034	0.030	23.525	0.026	0.026	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.863	0.940	23.683	-0.204	-0.204	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.018	0.030	24.713	0.034	0.034	0.000	0.000	0.000	0.000
53	A	52	CYS	0	0.027	0.014	18.684	0.023	0.023	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.812	0.872	19.711	-0.506	-0.506	0.000	0.000	0.000	0.000
55	A	54	THR	0	-0.054	-0.027	20.609	0.044	0.044	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.002	0.003	19.100	0.030	0.030	0.000	0.000	0.000	0.000
57	A	56	ILE	0	0.010	-0.004	15.216	0.052	0.052	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.831	-0.909	16.182	0.819	0.819	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.018	-0.001	18.402	0.048	0.048	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.019	-0.008	13.249	0.036	0.036	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.811	0.891	13.443	-0.884	-0.884	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.047	-0.033	14.515	0.096	0.096	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.034	-0.014	16.481	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	63	HIS	1	0.815	0.905	11.367	-1.187	-1.187	0.000	0.000	0.000	0.000
65	A	64	PRO	0	0.055	0.037	11.348	0.296	0.296	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.941	0.974	8.756	-2.705	-2.705	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.819	-0.912	6.817	2.847	2.847	0.000	0.000	0.000	0.000
68	A	67	PHE	0	0.053	0.011	6.595	0.373	0.373	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.011	-0.016	8.243	0.415	0.415	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.011	-0.008	3.353	-0.071	0.187	0.015	-0.049	-0.224	0.000
71	A	70	ILE	0	-0.036	-0.004	3.139	1.224	2.355	0.125	-0.577	-0.679	-0.005
72	A	71	THR	0	-0.005	-0.026	1.801	-12.237	-18.018	17.382	-5.938	-5.663	0.039
73	A	72	GLY	0	0.010	-0.001	4.798	-2.099	-1.986	-0.001	-0.030	-0.082	0.000
74	A	73	ILE	0	-0.023	-0.010	6.988	-0.134	-0.134	0.000	0.000	0.000	0.000
75	A	74	GLY	0	0.048	0.023	10.142	-0.164	-0.164	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.052	-0.024	12.710	0.065	0.065	0.000	0.000	0.000	0.000
77	A	76	SER	0	0.016	-0.026	16.340	-0.094	-0.094	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.013	0.000	19.327	0.057	0.057	0.000	0.000	0.000	0.000
79	A	78	GLN	0	-0.043	-0.014	22.820	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	79	MET	0	0.052	0.037	26.208	0.005	0.005	0.000	0.000	0.000	0.000
81	A	80	HIS	0	0.003	0.013	27.775	0.023	0.023	0.000	0.000	0.000	0.000
82	A	81	GLY	0	-0.035	-0.013	29.965	0.001	0.001	0.000	0.000	0.000	0.000
83	A	82	ALA	0	0.032	0.006	30.677	0.003	0.003	0.000	0.000	0.000	0.000
84	A	83	THR	0	0.000	-0.002	29.540	0.012	0.012	0.000	0.000	0.000	0.000
85	A	84	LEU	0	0.001	-0.001	32.032	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.010	0.021	29.143	0.012	0.012	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.759	-0.878	33.921	0.102	0.102	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.041	-0.041	34.522	0.004	0.004	0.000	0.000	0.000	0.000
89	A	88	GLU	-1	-0.863	-0.900	33.864	0.143	0.143	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.801	-0.879	28.730	0.174	0.174	0.000	0.000	0.000	0.000
91	A	90	ARG	1	0.721	0.828	31.147	-0.122	-0.122	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.004	-0.012	31.403	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	92	LEU	0	-0.060	-0.022	33.934	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.698	0.802	36.199	-0.079	-0.079	0.000	0.000	0.000	0.000
95	A	94	PRO	0	-0.010	0.005	34.526	0.005	0.005	0.000	0.000	0.000	0.000
96	A	95	CYS	0	-0.055	-0.006	30.994	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	96	ILE	0	-0.018	0.003	33.409	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	97	LEU	0	0.033	0.005	30.955	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	98	TRP	0	0.072	0.023	30.718	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	99	ASN	0	-0.014	0.021	33.552	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.823	-0.876	36.214	0.048	0.048	0.000	0.000	0.000	0.000
102	A	101	THR	0	-0.030	-0.034	38.581	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	102	ARG	1	0.755	0.842	39.802	-0.057	-0.057	0.000	0.000	0.000	0.000
104	A	103	SER	0	-0.005	0.004	41.852	0.000	0.000	0.000	0.000	0.000	0.000
105	A	104	TYR	0	0.039	0.015	43.840	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.897	0.961	45.709	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	106	GLU	-1	-0.765	-0.891	44.418	0.006	0.006	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.006	-0.009	42.622	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	108	ALA	0	0.016	0.014	43.927	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	109	GLU	-1	-0.829	-0.879	47.164	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.009	-0.014	41.556	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	111	ASP	-1	-0.795	-0.869	43.311	-0.053	-0.053	0.000	0.000	0.000	0.000
113	A	112	ALA	0	-0.011	0.002	44.836	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.828	-0.892	45.760	-0.046	-0.046	0.000	0.000	0.000	0.000
115	A	114	PRO	0	-0.012	-0.016	45.361	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.018	0.006	43.668	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	116	PHE	0	0.037	0.021	39.642	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	117	ARG	1	0.847	0.925	39.807	0.050	0.050	0.000	0.000	0.000	0.000
119	A	118	ALA	0	-0.052	-0.012	40.398	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	119	ILE	0	-0.038	-0.015	37.235	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.029	-0.032	35.584	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.046	0.045	35.221	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	122	ASN	0	-0.058	-0.045	34.015	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	123	ILE	0	0.032	0.026	38.030	0.003	0.003	0.000	0.000	0.000	0.000
125	A	124	VAL	0	-0.014	-0.017	38.958	0.001	0.001	0.000	0.000	0.000	0.000
126	A	125	PHE	0	0.033	0.016	38.240	0.008	0.008	0.000	0.000	0.000	0.000
127	A	126	PRO	0	-0.012	-0.016	39.054	0.002	0.002	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.006	0.017	36.760	0.008	0.008	0.000	0.000	0.000	0.000
129	A	128	PHE	0	0.001	-0.007	33.928	0.004	0.004	0.000	0.000	0.000	0.000
130	A	129	THR	0	0.002	-0.020	32.512	0.002	0.002	0.000	0.000	0.000	0.000
131	A	130	ALA	0	0.016	0.020	35.069	0.007	0.007	0.000	0.000	0.000	0.000
132	A	131	PRO	0	0.005	-0.007	38.043	0.005	0.005	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.809	0.922	35.151	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	133	LEU	0	0.022	0.012	35.808	0.007	0.007	0.000	0.000	0.000	0.000
135	A	134	VAL	0	0.039	0.030	39.960	0.003	0.003	0.000	0.000	0.000	0.000
136	A	135	TRP	0	-0.005	-0.003	42.513	0.004	0.004	0.000	0.000	0.000	0.000
137	A	136	VAL	0	0.015	0.006	39.727	0.003	0.003	0.000	0.000	0.000	0.000
138	A	137	ALA	0	-0.022	-0.008	43.018	0.003	0.003	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.701	0.800	45.255	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	139	ASN	0	-0.107	-0.055	46.133	0.000	0.000	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.791	-0.859	42.159	0.067	0.067	0.000	0.000	0.000	0.000
142	A	141	ALA	0	0.066	0.034	44.563	0.003	0.003	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.842	-0.917	45.497	0.065	0.065	0.000	0.000	0.000	0.000
144	A	143	ILE	0	-0.002	0.014	39.851	0.004	0.004	0.000	0.000	0.000	0.000
145	A	144	PHE	0	0.004	-0.009	41.116	0.002	0.002	0.000	0.000	0.000	0.000
146	A	145	ALA	0	-0.033	-0.017	41.765	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	146	ARG	1	0.815	0.893	40.286	-0.081	-0.081	0.000	0.000	0.000	0.000
148	A	147	ILE	0	-0.008	0.017	36.156	0.007	0.007	0.000	0.000	0.000	0.000
149	A	148	ARG	1	0.884	0.939	35.273	-0.056	-0.056	0.000	0.000	0.000	0.000
150	A	149	LYS	1	0.786	0.900	29.364	-0.057	-0.057	0.000	0.000	0.000	0.000
151	A	150	VAL	0	0.014	0.015	32.054	0.007	0.007	0.000	0.000	0.000	0.000
152	A	151	LEU	0	-0.016	-0.012	26.028	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.036	0.049	26.055	0.004	0.004	0.000	0.000	0.000	0.000
154	A	153	PRO	0	0.026	-0.002	25.712	0.020	0.020	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.788	0.868	20.291	0.035	0.035	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.737	-0.824	21.027	0.079	0.079	0.000	0.000	0.000	0.000
157	A	156	TYR	0	0.014	0.011	23.037	0.024	0.024	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.010	-0.010	19.238	0.032	0.032	0.000	0.000	0.000	0.000
159	A	158	ARG	1	0.778	0.851	17.372	-0.033	-0.033	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.006	0.027	19.936	0.044	0.044	0.000	0.000	0.000	0.000
161	A	160	TRP	0	0.018	-0.007	18.970	0.034	0.034	0.000	0.000	0.000	0.000
162	A	161	LEU	0	0.016	0.003	15.698	0.054	0.054	0.000	0.000	0.000	0.000
163	A	162	THR	0	-0.031	-0.033	16.549	0.063	0.063	0.000	0.000	0.000	0.000
164	A	163	GLY	0	-0.015	-0.001	19.068	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.933	-0.969	19.350	0.113	0.113	0.000	0.000	0.000	0.000
166	A	165	TYR	0	-0.095	-0.082	22.836	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	166	ILE	0	-0.011	0.003	20.150	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	167	SER	0	-0.042	-0.049	22.426	0.021	0.021	0.000	0.000	0.000	0.000
169	A	168	ASP	-1	-0.720	-0.828	20.342	-0.133	-0.133	0.000	0.000	0.000	0.000
170	A	169	MET	0	-0.004	0.003	22.329	0.030	0.030	0.000	0.000	0.000	0.000
171	A	170	SER	0	-0.090	-0.064	22.664	0.012	0.012	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.785	-0.907	23.933	0.006	0.006	0.000	0.000	0.000	0.000
173	A	172	SER	0	0.023	0.004	25.796	0.018	0.018	0.000	0.000	0.000	0.000
174	A	173	ALA	0	-0.022	0.004	27.990	0.008	0.008	0.000	0.000	0.000	0.000
175	A	174	GLY	0	-0.005	0.001	29.478	0.002	0.002	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.019	-0.040	30.331	0.012	0.012	0.000	0.000	0.000	0.000
177	A	176	SER	0	-0.049	-0.029	32.851	0.010	0.010	0.000	0.000	0.000	0.000
178	A	177	TRP	0	0.078	-0.009	33.137	0.005	0.005	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.042	-0.008	29.183	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	179	ASP	-1	-0.792	-0.888	33.072	-0.125	-0.125	0.000	0.000	0.000	0.000
181	A	180	THR	0	-0.030	-0.042	30.911	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	181	GLY	0	0.030	0.017	31.602	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	182	ALA	0	-0.081	-0.056	32.579	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.747	0.842	24.184	0.267	0.267	0.000	0.000	0.000	0.000
185	A	184	ARG	1	0.890	0.950	28.854	0.106	0.106	0.000	0.000	0.000	0.000
186	A	185	TRP	0	0.061	0.015	28.466	0.003	0.003	0.000	0.000	0.000	0.000
187	A	186	SER	0	0.004	-0.008	33.089	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	187	ALA	0	0.055	0.015	36.870	0.008	0.008	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.876	-0.931	38.995	-0.052	-0.052	0.000	0.000	0.000	0.000
190	A	189	LEU	0	0.009	0.007	37.530	0.006	0.006	0.000	0.000	0.000	0.000
191	A	190	LEU	0	0.007	0.007	35.051	0.006	0.006	0.000	0.000	0.000	0.000
192	A	191	ALA	0	0.030	0.030	39.307	0.008	0.008	0.000	0.000	0.000	0.000
193	A	192	LYS	1	0.757	0.865	42.892	0.050	0.050	0.000	0.000	0.000	0.000
194	A	193	THR	0	-0.071	-0.034	40.117	0.003	0.003	0.000	0.000	0.000	0.000
195	A	194	GLY	0	-0.011	-0.002	42.430	0.006	0.006	0.000	0.000	0.000	0.000
196	A	195	LEU	0	-0.053	-0.022	37.205	0.007	0.007	0.000	0.000	0.000	0.000
197	A	196	GLY	0	0.031	0.001	38.783	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	197	GLU	-1	-0.873	-0.954	33.188	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	198	GLY	0	0.010	0.011	33.396	0.003	0.003	0.000	0.000	0.000	0.000
200	A	199	GLN	0	-0.068	-0.042	33.571	0.006	0.006	0.000	0.000	0.000	0.000
201	A	200	MET	0	0.015	0.030	30.734	0.010	0.010	0.000	0.000	0.000	0.000
202	A	201	PRO	0	-0.010	0.007	25.697	0.009	0.009	0.000	0.000	0.000	0.000
203	A	202	GLN	0	0.017	-0.003	24.717	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	203	LEU	0	0.001	-0.004	24.761	0.009	0.009	0.000	0.000	0.000	0.000
205	A	204	VAL	0	0.011	0.014	19.501	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	205	GLU	-1	-0.774	-0.878	20.075	-0.290	-0.290	0.000	0.000	0.000	0.000
207	A	206	GLY	0	0.038	0.005	18.528	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	207	SER	0	-0.014	-0.011	14.679	0.047	0.047	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.878	-0.925	14.069	-0.479	-0.479	0.000	0.000	0.000	0.000
210	A	209	ALA	0	0.001	-0.015	13.398	0.093	0.093	0.000	0.000	0.000	0.000
211	A	210	ALA	0	-0.025	-0.006	14.634	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	211	GLY	0	0.090	0.049	16.258	0.038	0.038	0.000	0.000	0.000	0.000
213	A	212	CYS	0	-0.068	-0.037	12.992	0.007	0.007	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.019	0.004	12.610	-0.077	-0.077	0.000	0.000	0.000	0.000
215	A	214	ARG	1	0.812	0.896	14.800	-0.453	-0.453	0.000	0.000	0.000	0.000
216	A	215	ALA	0	0.029	0.012	15.930	0.104	0.104	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-0.829	-0.912	17.008	0.640	0.640	0.000	0.000	0.000	0.000
218	A	217	LEU	0	-0.015	-0.006	17.218	0.021	0.021	0.000	0.000	0.000	0.000
219	A	218	ALA	0	0.010	0.005	13.131	0.109	0.109	0.000	0.000	0.000	0.000
220	A	219	ALA	0	0.003	0.008	14.239	0.182	0.182	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.806	-0.848	16.920	0.731	0.731	0.000	0.000	0.000	0.000
222	A	221	TRP	0	-0.057	-0.063	13.750	-0.030	-0.030	0.000	0.000	0.000	0.000
223	A	222	SER	0	-0.041	-0.012	12.977	0.169	0.169	0.000	0.000	0.000	0.000
224	A	223	LEU	0	-0.047	0.008	8.523	0.226	0.226	0.000	0.000	0.000	0.000
225	A	224	THR	0	-0.055	-0.031	6.799	-0.468	-0.468	0.000	0.000	0.000	0.000
226	A	225	ALA	0	-0.023	-0.012	5.295	-0.482	-0.482	0.000	0.000	0.000	0.000
227	A	226	SER	0	-0.023	-0.018	7.254	-0.294	-0.294	0.000	0.000	0.000	0.000
228	A	227	VAL	0	-0.018	0.002	8.119	-0.182	-0.182	0.000	0.000	0.000	0.000
229	A	228	ILE	0	0.043	0.033	8.502	-0.448	-0.448	0.000	0.000	0.000	0.000
230	A	229	VAL	0	-0.026	-0.024	10.196	0.166	0.166	0.000	0.000	0.000	0.000
231	A	230	ALA	0	0.040	0.024	12.087	-0.117	-0.117	0.000	0.000	0.000	0.000
232	A	231	GLY	0	0.024	0.019	13.718	0.075	0.075	0.000	0.000	0.000	0.000
233	A	232	GLY	0	-0.027	-0.002	16.247	0.062	0.062	0.000	0.000	0.000	0.000
234	A	233	ALA	0	0.016	-0.008	17.236	-0.055	-0.055	0.000	0.000	0.000	0.000
235	A	234	GLY	0	0.017	0.014	20.367	0.044	0.044	0.000	0.000	0.000	0.000
236	A	235	ASP	-1	-0.768	-0.886	22.670	-0.057	-0.057	0.000	0.000	0.000	0.000
237	A	236	ASN	0	-0.042	-0.045	22.930	-0.031	-0.031	0.000	0.000	0.000	0.000
238	A	237	ALA	0	0.027	0.022	22.629	-0.025	-0.025	0.000	0.000	0.000	0.000
239	A	238	ALA	0	0.050	0.029	18.709	-0.051	-0.051	0.000	0.000	0.000	0.000
240	A	239	SER	0	-0.005	-0.021	19.099	-0.046	-0.046	0.000	0.000	0.000	0.000
241	A	240	ALA	0	-0.034	0.003	21.168	-0.028	-0.028	0.000	0.000	0.000	0.000
242	A	241	CYS	0	-0.021	-0.013	16.806	-0.046	-0.046	0.000	0.000	0.000	0.000
243	A	242	GLY	0	-0.028	0.003	16.930	-0.088	-0.088	0.000	0.000	0.000	0.000
244	A	243	MET	0	0.002	-0.010	17.973	-0.034	-0.034	0.000	0.000	0.000	0.000
245	A	244	GLY	0	0.039	0.030	19.601	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	245	THR	0	-0.095	-0.030	20.378	0.014	0.014	0.000	0.000	0.000	0.000
247	A	246	VAL	0	0.039	0.002	19.519	0.027	0.027	0.000	0.000	0.000	0.000
248	A	247	LYS	1	0.901	0.956	22.374	0.461	0.461	0.000	0.000	0.000	0.000
249	A	248	PRO	0	0.011	-0.020	25.280	0.025	0.025	0.000	0.000	0.000	0.000
250	A	249	GLY	0	0.069	0.050	29.109	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	250	HIS	0	-0.047	-0.009	25.253	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	251	ALA	0	0.047	0.004	28.387	0.003	0.003	0.000	0.000	0.000	0.000
253	A	252	PHE	0	-0.028	-0.011	25.032	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	253	VAL	0	0.033	0.014	28.860	0.011	0.011	0.000	0.000	0.000	0.000
255	A	254	SER	0	-0.016	-0.009	29.199	0.003	0.003	0.000	0.000	0.000	0.000
256	A	255	LEU	0	0.023	0.017	31.024	0.009	0.009	0.000	0.000	0.000	0.000
257	A	256	GLY	0	0.013	-0.001	32.671	0.010	0.010	0.000	0.000	0.000	0.000
258	A	257	THR	0	0.010	-0.007	33.324	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	258	SER	0	-0.005	-0.002	35.259	0.002	0.002	0.000	0.000	0.000	0.000
260	A	259	GLY	0	-0.012	-0.006	34.506	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	260	VAL	0	-0.031	-0.012	30.519	0.001	0.001	0.000	0.000	0.000	0.000
262	A	261	LEU	0	0.002	0.004	32.577	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	262	PHE	0	0.002	0.011	25.113	0.000	0.000	0.000	0.000	0.000	0.000
264	A	263	ALA	0	0.044	0.012	29.387	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	264	ALA	0	0.027	0.023	25.782	0.005	0.005	0.000	0.000	0.000	0.000
266	A	265	ASN	0	-0.031	-0.030	27.778	0.005	0.005	0.000	0.000	0.000	0.000
267	A	266	GLY	0	0.022	0.012	28.108	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	267	ALA	0	-0.017	-0.018	29.433	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	268	TYR	0	0.044	0.033	31.633	0.004	0.004	0.000	0.000	0.000	0.000
270	A	269	GLN	0	-0.038	-0.013	33.118	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	270	PRO	0	0.009	0.015	35.416	0.005	0.005	0.000	0.000	0.000	0.000
272	A	271	LYS	1	0.864	0.918	37.352	0.103	0.103	0.000	0.000	0.000	0.000
273	A	272	PRO	0	0.021	0.020	39.567	0.004	0.004	0.000	0.000	0.000	0.000
274	A	273	GLU	-1	-0.841	-0.918	41.105	-0.089	-0.089	0.000	0.000	0.000	0.000
275	A	274	SER	0	-0.050	-0.021	41.873	0.006	0.006	0.000	0.000	0.000	0.000
276	A	275	ALA	0	0.031	0.009	41.404	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	276	VAL	0	-0.008	0.024	36.732	0.003	0.003	0.000	0.000	0.000	0.000
278	A	277	HIS	0	-0.057	-0.020	33.625	0.013	0.013	0.000	0.000	0.000	0.000
279	A	278	ALA	0	0.021	0.005	32.679	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	279	PHE	0	-0.010	0.009	28.857	0.013	0.013	0.000	0.000	0.000	0.000
281	A	280	CYS	0	-0.010	0.003	26.037	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	281	HIS	0	-0.042	-0.018	21.766	0.021	0.021	0.000	0.000	0.000	0.000
283	A	282	ALA	0	0.026	0.005	18.865	0.007	0.007	0.000	0.000	0.000	0.000
284	A	283	LEU	0	0.021	0.011	17.288	-0.033	-0.033	0.000	0.000	0.000	0.000
285	A	284	PRO	0	0.067	0.031	19.036	0.049	0.049	0.000	0.000	0.000	0.000
286	A	285	ARG	1	0.825	0.909	21.934	0.321	0.321	0.000	0.000	0.000	0.000
287	A	286	THR	0	-0.017	0.010	23.495	0.005	0.005	0.000	0.000	0.000	0.000
288	A	287	TRP	0	-0.046	-0.029	25.520	0.010	0.010	0.000	0.000	0.000	0.000
289	A	288	HIS	0	-0.019	-0.018	26.462	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	289	GLN	0	0.048	0.052	28.570	0.010	0.010	0.000	0.000	0.000	0.000
291	A	290	MET	0	-0.028	-0.015	29.097	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	291	GLY	0	0.041	0.039	32.563	0.010	0.010	0.000	0.000	0.000	0.000
293	A	292	VAL	0	-0.020	-0.030	34.274	0.000	0.000	0.000	0.000	0.000	0.000
294	A	293	ILE	0	0.041	0.033	36.653	0.003	0.003	0.000	0.000	0.000	0.000
295	A	294	LEU	0	-0.011	-0.021	38.276	0.004	0.004	0.000	0.000	0.000	0.000
296	A	295	SER	0	-0.076	-0.040	39.874	0.010	0.010	0.000	0.000	0.000	0.000
297	A	296	ALA	0	0.064	0.038	37.335	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	297	ALA	0	0.012	0.008	36.486	0.003	0.003	0.000	0.000	0.000	0.000
299	A	298	SER	0	-0.017	-0.012	38.509	0.004	0.004	0.000	0.000	0.000	0.000
300	A	299	ALA	0	0.038	0.027	40.680	0.004	0.004	0.000	0.000	0.000	0.000
301	A	300	LEU	0	0.037	0.020	40.387	0.003	0.003	0.000	0.000	0.000	0.000
302	A	301	GLU	-1	-0.919	-0.960	39.028	0.029	0.029	0.000	0.000	0.000	0.000
303	A	302	TRP	0	-0.039	-0.004	42.851	0.004	0.004	0.000	0.000	0.000	0.000
304	A	303	TYR	0	0.042	0.008	45.981	0.003	0.003	0.000	0.000	0.000	0.000
305	A	304	SER	0	-0.053	-0.042	44.652	0.003	0.003	0.000	0.000	0.000	0.000
306	A	305	LYS	1	0.868	0.919	42.090	-0.024	-0.024	0.000	0.000	0.000	0.000
307	A	306	ILE	0	-0.038	-0.001	48.054	0.002	0.002	0.000	0.000	0.000	0.000
308	A	307	VAL	0	-0.033	-0.013	49.704	0.001	0.001	0.000	0.000	0.000	0.000
309	A	308	GLY	0	-0.013	0.005	50.810	0.000	0.000	0.000	0.000	0.000	0.000
310	A	309	ALA	0	-0.031	-0.016	47.649	0.002	0.002	0.000	0.000	0.000	0.000
311	A	310	THR	0	0.044	0.029	42.220	0.000	0.000	0.000	0.000	0.000	0.000
312	A	311	PRO	0	0.048	0.005	40.065	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	312	GLN	0	0.057	0.019	36.984	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	313	SER	0	-0.070	-0.041	41.301	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	314	LEU	0	0.020	0.012	44.956	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	315	ASP	-1	-0.809	-0.874	40.271	-0.031	-0.031	0.000	0.000	0.000	0.000
317	A	316	ARG	1	0.928	0.965	43.461	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	317	GLU	-1	-0.866	-0.889	44.741	0.001	0.001	0.000	0.000	0.000	0.000
319	A	318	LEU	0	-0.044	0.017	44.804	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	319	GLY	0	0.025	-0.001	45.091	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	320	GLU	-1	-0.776	-0.865	39.655	-0.051	-0.051	0.000	0.000	0.000	0.000
322	A	321	THR	0	-0.065	-0.033	42.942	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	322	LEU	0	0.003	0.012	43.337	0.004	0.004	0.000	0.000	0.000	0.000
324	A	323	LYS	1	0.912	0.971	46.117	0.028	0.028	0.000	0.000	0.000	0.000
325	A	324	ALA	0	0.033	0.006	49.299	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	325	PRO	0	-0.002	0.005	49.349	0.004	0.004	0.000	0.000	0.000	0.000
327	A	326	GLY	0	0.010	0.018	51.821	0.000	0.000	0.000	0.000	0.000	0.000
328	A	327	SER	0	-0.033	-0.041	54.990	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	328	VAL	0	-0.034	-0.019	53.455	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	329	THR	0	-0.008	0.001	51.849	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	330	PHE	0	-0.013	-0.017	46.055	0.004	0.004	0.000	0.000	0.000	0.000
332	A	331	LEU	0	-0.011	0.011	48.572	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	332	PRO	0	0.033	0.007	43.653	0.005	0.005	0.000	0.000	0.000	0.000
334	A	333	TYR	0	0.026	0.014	44.994	0.004	0.004	0.000	0.000	0.000	0.000
335	A	334	LEU	0	-0.037	-0.036	45.040	0.003	0.003	0.000	0.000	0.000	0.000
336	A	335	SER	0	-0.062	-0.031	43.446	0.006	0.006	0.000	0.000	0.000	0.000
337	A	336	GLY	0	0.013	0.029	45.437	0.001	0.001	0.000	0.000	0.000	0.000
338	A	337	GLU	-1	-0.815	-0.926	41.925	-0.044	-0.044	0.000	0.000	0.000	0.000
339	A	338	ARG	1	0.837	0.928	36.543	0.042	0.042	0.000	0.000	0.000	0.000
340	A	339	THR	0	-0.028	-0.002	38.688	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	340	PRO	0	0.004	-0.010	41.138	0.001	0.001	0.000	0.000	0.000	0.000
342	A	341	TYR	0	-0.032	-0.051	43.393	0.000	0.000	0.000	0.000	0.000	0.000
343	A	342	ASN	0	-0.014	-0.013	43.915	0.004	0.004	0.000	0.000	0.000	0.000
344	A	343	ASP	-1	-0.747	-0.822	45.287	-0.027	-0.027	0.000	0.000	0.000	0.000
345	A	344	ALA	0	0.026	-0.003	47.178	0.002	0.002	0.000	0.000	0.000	0.000
346	A	345	LYS	1	0.735	0.843	48.268	0.032	0.032	0.000	0.000	0.000	0.000
347	A	346	ILE	0	0.026	0.035	49.261	0.003	0.003	0.000	0.000	0.000	0.000
348	A	347	ARG	1	0.830	0.896	49.478	0.012	0.012	0.000	0.000	0.000	0.000
349	A	348	GLY	0	0.017	0.019	49.497	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	349	SER	0	-0.008	-0.013	50.209	0.003	0.003	0.000	0.000	0.000	0.000
351	A	350	PHE	0	0.012	0.010	50.531	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	351	CYS	0	-0.034	-0.016	54.331	0.001	0.001	0.000	0.000	0.000	0.000
353	A	352	GLY	0	0.046	0.018	56.348	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	353	LEU	0	-0.030	-0.011	55.988	0.000	0.000	0.000	0.000	0.000	0.000
355	A	354	GLU	-1	-0.855	-0.893	59.360	-0.025	-0.025	0.000	0.000	0.000	0.000
356	A	355	HIS	0	-0.028	-0.019	61.242	0.002	0.002	0.000	0.000	0.000	0.000
357	A	356	GLU	-1	-0.893	-0.952	61.327	-0.015	-0.015	0.000	0.000	0.000	0.000
358	A	357	ALA	0	-0.042	-0.012	57.148	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	358	ASP	-1	-0.835	-0.909	54.611	-0.011	-0.011	0.000	0.000	0.000	0.000
360	A	359	ARG	1	0.808	0.860	51.214	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	360	SER	0	-0.007	-0.007	50.328	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	361	ALA	0	0.036	0.015	50.333	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	362	LEU	0	0.004	-0.004	51.647	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	363	THR	0	-0.053	-0.042	45.893	0.000	0.000	0.000	0.000	0.000	0.000
365	A	364	GLN	0	-0.059	-0.042	46.802	0.001	0.001	0.000	0.000	0.000	0.000
366	A	365	ALA	0	0.028	0.021	47.211	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	366	VAL	0	-0.018	-0.008	44.441	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	367	LEU	0	-0.036	-0.018	41.760	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	368	GLU	-1	-0.746	-0.855	43.173	-0.054	-0.054	0.000	0.000	0.000	0.000
370	A	369	GLY	0	0.035	0.020	45.360	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	370	VAL	0	-0.055	-0.028	39.811	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	371	ALA	0	0.001	0.002	40.977	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	372	PHE	0	0.013	0.001	42.050	-0.007	-0.007	0.000	0.000	0.000	0.000
374	A	373	ALA	0	0.040	0.032	42.385	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	374	ILE	0	-0.019	-0.017	37.274	-0.005	-0.005	0.000	0.000	0.000	0.000
376	A	375	ARG	1	0.773	0.858	39.745	0.083	0.083	0.000	0.000	0.000	0.000
377	A	376	ASP	-1	-0.736	-0.817	42.274	-0.073	-0.073	0.000	0.000	0.000	0.000
378	A	377	ASN	0	-0.038	-0.040	37.845	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	378	LEU	0	0.031	0.017	36.803	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	379	LEU	0	0.014	0.013	38.972	-0.007	-0.007	0.000	0.000	0.000	0.000
381	A	380	ALA	0	-0.013	0.004	40.223	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	381	LEU	0	0.004	0.013	34.182	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	382	GLN	0	0.028	0.014	38.003	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	383	SER	0	-0.094	-0.059	40.131	0.000	0.000	0.000	0.000	0.000	0.000
385	A	384	ALA	0	0.002	-0.001	37.658	0.004	0.004	0.000	0.000	0.000	0.000
386	A	385	GLY	0	-0.011	-0.003	37.710	-0.009	-0.009	0.000	0.000	0.000	0.000
387	A	386	THR	0	-0.079	-0.073	33.302	-0.017	-0.017	0.000	0.000	0.000	0.000
388	A	387	GLU	-1	-0.944	-0.964	36.229	-0.175	-0.175	0.000	0.000	0.000	0.000
389	A	388	ILE	0	-0.026	-0.021	32.609	-0.014	-0.014	0.000	0.000	0.000	0.000
390	A	389	THR	0	0.010	0.006	32.470	0.007	0.007	0.000	0.000	0.000	0.000
391	A	390	SER	0	-0.024	-0.008	30.523	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	391	LEU	0	-0.003	0.012	30.717	-0.006	-0.006	0.000	0.000	0.000	0.000
393	A	392	THR	0	0.009	0.018	25.498	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	393	ALA	0	0.001	0.003	28.854	0.010	0.010	0.000	0.000	0.000	0.000
395	A	394	VAL	0	0.048	0.013	25.399	0.002	0.002	0.000	0.000	0.000	0.000
396	A	395	GLY	0	0.037	0.026	28.450	0.007	0.007	0.000	0.000	0.000	0.000
397	A	396	GLY	0	-0.028	-0.009	30.252	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	397	GLY	0	0.023	-0.008	32.900	0.002	0.002	0.000	0.000	0.000	0.000
399	A	398	SER	0	-0.044	-0.029	30.975	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	399	ARG	1	0.952	0.962	28.339	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	400	SER	0	-0.033	-0.015	34.186	0.001	0.001	0.000	0.000	0.000	0.000
402	A	401	THR	0	-0.004	-0.046	37.569	-0.011	-0.011	0.000	0.000	0.000	0.000
403	A	402	TYR	0	0.009	0.012	38.472	-0.007	-0.007	0.000	0.000	0.000	0.000
404	A	403	TRP	0	0.018	-0.007	38.019	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	404	LEU	0	0.004	0.007	33.362	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	405	LYS	1	0.880	0.935	37.225	0.064	0.064	0.000	0.000	0.000	0.000
407	A	406	ALA	0	0.009	0.024	40.229	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	407	ILE	0	-0.002	-0.006	36.842	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	408	ALA	0	0.022	0.018	37.625	-0.005	-0.005	0.000	0.000	0.000	0.000
410	A	409	THR	0	-0.025	-0.037	39.078	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	410	ALA	0	-0.008	0.003	42.145	0.000	0.000	0.000	0.000	0.000	0.000
412	A	411	LEU	0	-0.046	-0.025	37.162	0.000	0.000	0.000	0.000	0.000	0.000
413	A	412	ASN	0	-0.012	-0.006	41.011	-0.006	-0.006	0.000	0.000	0.000	0.000
414	A	413	VAL	0	0.005	0.015	35.794	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	414	PRO	0	-0.004	0.003	34.032	0.008	0.008	0.000	0.000	0.000	0.000
416	A	415	ILE	0	-0.041	-0.021	32.465	-0.009	-0.009	0.000	0.000	0.000	0.000
417	A	416	ALA	0	0.003	0.004	27.961	0.008	0.008	0.000	0.000	0.000	0.000
418	A	417	LEU	0	-0.003	-0.006	29.217	0.006	0.006	0.000	0.000	0.000	0.000
419	A	418	PRO	0	-0.014	-0.026	23.621	-0.008	-0.008	0.000	0.000	0.000	0.000
420	A	419	GLU	-1	-0.887	-0.942	22.518	-0.132	-0.132	0.000	0.000	0.000	0.000
421	A	420	GLU	-1	-1.002	-0.994	23.550	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	421	GLY	0	0.010	-0.006	20.294	-0.010	-0.010	0.000	0.000	0.000	0.000
423	A	422	ASP	-1	-0.933	-0.953	17.879	0.024	0.024	0.000	0.000	0.000	0.000
424	A	423	PHE	0	0.045	0.009	17.021	-0.034	-0.034	0.000	0.000	0.000	0.000
425	A	424	GLY	0	0.032	0.021	19.123	-0.025	-0.025	0.000	0.000	0.000	0.000
426	A	425	ALA	0	-0.001	-0.009	18.379	-0.033	-0.033	0.000	0.000	0.000	0.000
427	A	426	ALA	0	0.021	0.008	16.402	-0.010	-0.010	0.000	0.000	0.000	0.000
428	A	427	PHE	0	0.030	0.028	12.731	0.024	0.024	0.000	0.000	0.000	0.000
429	A	428	GLY	0	0.040	0.019	13.656	-0.108	-0.108	0.000	0.000	0.000	0.000
430	A	429	ALA	0	-0.043	-0.019	14.400	-0.061	-0.061	0.000	0.000	0.000	0.000
431	A	430	ALA	0	-0.001	-0.002	10.132	0.013	0.013	0.000	0.000	0.000	0.000
432	A	431	ARG	1	0.799	0.886	9.485	0.578	0.578	0.000	0.000	0.000	0.000
433	A	432	LEU	0	-0.031	-0.014	10.829	-0.171	-0.171	0.000	0.000	0.000	0.000
434	A	433	GLY	0	0.012	0.000	9.546	-0.028	-0.028	0.000	0.000	0.000	0.000
435	A	434	LEU	0	-0.010	0.003	5.738	0.211	0.211	0.000	0.000	0.000	0.000
436	A	435	ILE	0	-0.054	-0.006	7.398	-0.313	-0.313	0.000	0.000	0.000	0.000
437	A	436	ALA	0	0.003	0.004	10.379	-0.144	-0.144	0.000	0.000	0.000	0.000
438	A	437	ALA	0	-0.037	-0.015	6.216	0.080	0.080	0.000	0.000	0.000	0.000
439	A	438	THR	0	-0.045	-0.036	4.583	-0.348	-0.221	-0.001	-0.008	-0.117	0.000
440	A	439	GLY	0	-0.038	-0.011	7.239	-0.260	-0.260	0.000	0.000	0.000	0.000
441	A	440	ALA	0	-0.021	-0.003	9.061	0.086	0.086	0.000	0.000	0.000	0.000
442	A	441	ASP	-1	-0.805	-0.913	10.922	-0.693	-0.693	0.000	0.000	0.000	0.000
443	A	442	PRO	0	0.049	0.020	14.000	-0.076	-0.076	0.000	0.000	0.000	0.000
444	A	443	PHE	0	-0.033	-0.026	15.493	0.041	0.041	0.000	0.000	0.000	0.000
445	A	444	THR	0	-0.117	-0.066	13.635	-0.046	-0.046	0.000	0.000	0.000	0.000
446	A	445	ILE	0	0.004	0.016	9.705	-0.067	-0.067	0.000	0.000	0.000	0.000
447	A	446	CYS	0	-0.037	-0.003	12.957	0.099	0.099	0.000	0.000	0.000	0.000
448	A	447	THR	0	0.013	0.006	15.469	0.111	0.111	0.000	0.000	0.000	0.000
449	A	448	PRO	0	0.000	0.006	17.520	0.025	0.025	0.000	0.000	0.000	0.000
450	A	449	PRO	0	0.025	0.023	19.353	-0.040	-0.040	0.000	0.000	0.000	0.000
451	A	450	GLN	0	-0.021	-0.014	20.098	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	451	THR	0	-0.019	-0.013	22.475	0.022	0.022	0.000	0.000	0.000	0.000
453	A	452	ALA	0	0.034	0.040	26.215	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	453	ARG	1	0.802	0.872	27.968	0.088	0.088	0.000	0.000	0.000	0.000
455	A	454	THR	0	0.013	0.005	31.392	-0.006	-0.006	0.000	0.000	0.000	0.000
456	A	455	ILE	0	-0.074	-0.030	32.791	0.014	0.014	0.000	0.000	0.000	0.000
457	A	456	GLU	-1	-0.850	-0.941	35.952	-0.164	-0.164	0.000	0.000	0.000	0.000
458	A	457	PRO	0	-0.026	0.001	38.378	0.010	0.010	0.000	0.000	0.000	0.000
459	A	458	GLU	-1	-0.811	-0.909	41.361	-0.078	-0.078	0.000	0.000	0.000	0.000
460	A	459	GLN	0	-0.021	-0.019	43.422	0.004	0.004	0.000	0.000	0.000	0.000
461	A	460	ALA	0	-0.038	-0.022	46.434	0.002	0.002	0.000	0.000	0.000	0.000
462	A	461	LEU	0	-0.015	-0.007	47.293	0.004	0.004	0.000	0.000	0.000	0.000
463	A	462	LEU	0	0.008	0.019	44.248	0.003	0.003	0.000	0.000	0.000	0.000
464	A	463	SER	0	0.000	-0.002	48.170	0.001	0.001	0.000	0.000	0.000	0.000
465	A	464	ALA	0	0.020	0.011	51.563	0.002	0.002	0.000	0.000	0.000	0.000
466	A	465	TYR	0	-0.001	-0.035	44.966	0.001	0.001	0.000	0.000	0.000	0.000
467	A	466	ASP	-1	-0.792	-0.868	48.186	-0.085	-0.085	0.000	0.000	0.000	0.000
468	A	467	GLU	-1	-0.914	-0.923	50.091	-0.048	-0.048	0.000	0.000	0.000	0.000
469	A	468	ALA	0	0.011	-0.002	50.600	0.003	0.003	0.000	0.000	0.000	0.000
470	A	469	TYR	0	-0.025	-0.024	46.553	0.001	0.001	0.000	0.000	0.000	0.000
471	A	470	GLN	0	-0.006	-0.015	49.698	0.004	0.004	0.000	0.000	0.000	0.000
472	A	471	ARG	1	0.776	0.873	52.787	0.047	0.047	0.000	0.000	0.000	0.000
473	A	472	TYR	0	-0.041	-0.043	46.153	0.005	0.005	0.000	0.000	0.000	0.000
474	A	473	HIS	0	-0.055	-0.030	48.297	0.003	0.003	0.000	0.000	0.000	0.000
475	A	474	ALA	0	-0.004	-0.008	51.253	0.001	0.001	0.000	0.000	0.000	0.000
476	A	475	LEU	0	-0.015	-0.015	53.574	0.003	0.003	0.000	0.000	0.000	0.000
477	A	476	TYR	0	0.002	-0.006	50.404	0.002	0.002	0.000	0.000	0.000	0.000
478	A	477	PRO	0	-0.010	-0.006	52.818	0.003	0.003	0.000	0.000	0.000	0.000
479	A	478	ALA	0	-0.026	-0.014	55.338	0.002	0.002	0.000	0.000	0.000	0.000
480	A	479	LEU	0	-0.003	-0.008	54.451	0.003	0.003	0.000	0.000	0.000	0.000
481	A	480	HIS	0	-0.028	-0.005	52.505	0.003	0.003	0.000	0.000	0.000	0.000
482	A	481	ALA	0	-0.050	-0.023	55.780	0.001	0.001	0.000	0.000	0.000	0.000
483	A	482	LEU	0	-0.038	-0.007	58.916	0.002	0.002	0.000	0.000	0.000	0.000
484	A	483	ASP	-1	-0.934	-0.946	54.518	-0.020	-0.020	0.000	0.000	0.000	0.000

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