FMO DATABASE

FMODB ID: 4JL9N

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8859073.987107
FMO2-HF: Nuclear repulsion	8679220.438529
FMO2-HF: Total energy	-179853.548577
FMO2-MP2: Total energy	-180381.413724

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.
-31.214	-23.309	13.602	-9.203	-12.302	-0.016

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 : -0.018 / q_NPA : 0.003

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	-0.015	-0.032	2.735	0.038	3.636	1.047	-1.710	-2.935	-0.006
4	A	3	LEU	0	0.020	0.011	6.188	-0.195	-0.195	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.008	0.008	9.864	-0.069	-0.069	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.050	-0.033	12.908	0.034	0.034	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.839	-0.912	16.339	0.105	0.105	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.018	-0.003	19.437	0.023	0.023	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.087	0.030	22.570	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.058	-0.031	25.286	0.007	0.007	0.000	0.000	0.000	0.000
11	A	10	SER	0	0.025	-0.003	28.395	0.007	0.007	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.012	-0.001	25.974	0.008	0.008	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.028	0.000	20.178	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.865	0.926	18.303	-0.200	-0.200	0.000	0.000	0.000	0.000
15	A	14	ALA	0	0.011	0.009	15.659	0.011	0.011	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.032	-0.017	13.016	0.003	0.003	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.011	0.016	7.724	0.045	0.045	0.000	0.000	0.000	0.000
18	A	17	ILE	0	0.012	0.006	7.370	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.739	-0.875	5.015	-0.744	-0.744	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.839	-0.924	2.487	-19.356	-14.637	2.019	-2.782	-3.956	-0.038
21	A	20	ALA	0	-0.065	-0.029	4.576	0.338	0.455	-0.001	-0.009	-0.107	0.000
22	A	21	GLN	0	-0.020	0.002	7.898	0.562	0.562	0.000	0.000	0.000	0.000
23	A	22	ASN	0	-0.020	-0.005	9.190	0.274	0.274	0.000	0.000	0.000	0.000
24	A	23	PRO	0	-0.028	-0.023	10.106	0.071	0.071	0.000	0.000	0.000	0.000
25	A	24	VAL	0	-0.009	-0.006	8.072	0.048	0.048	0.000	0.000	0.000	0.000
26	A	25	GLY	0	-0.035	-0.034	11.537	0.074	0.074	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.008	-0.015	14.027	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.030	0.005	16.687	0.000	0.000	0.000	0.000	0.000	0.000
29	A	28	HIS	0	0.019	-0.001	19.364	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.014	0.019	22.431	0.021	0.021	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.966	-0.984	24.506	0.210	0.210	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.066	-0.029	26.237	0.014	0.014	0.000	0.000	0.000	0.000
33	A	32	ASP	-1	-0.862	-0.919	29.715	0.147	0.147	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.079	-0.039	32.933	0.002	0.002	0.000	0.000	0.000	0.000
35	A	34	SER	0	0.005	0.025	35.248	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.969	0.971	36.205	-0.101	-0.101	0.000	0.000	0.000	0.000
37	A	36	PRO	0	-0.015	0.006	40.830	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	37	HIS	1	0.870	0.938	44.056	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	38	PRO	0	0.062	0.023	44.694	0.002	0.002	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.042	0.021	43.520	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	40	TRP	0	-0.017	-0.008	41.366	0.001	0.001	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.042	-0.051	36.146	0.004	0.004	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.760	-0.874	35.835	0.101	0.101	0.000	0.000	0.000	0.000
44	A	43	GLN	0	0.032	0.006	30.113	0.005	0.005	0.000	0.000	0.000	0.000
45	A	44	ASP	-1	-0.884	-0.933	33.153	0.171	0.171	0.000	0.000	0.000	0.000
46	A	45	PRO	0	0.030	0.015	29.053	0.015	0.015	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.005	0.000	28.157	0.025	0.025	0.000	0.000	0.000	0.000
48	A	47	GLN	0	0.030	0.011	28.406	0.033	0.033	0.000	0.000	0.000	0.000
49	A	48	TRP	0	0.056	0.012	25.094	0.024	0.024	0.000	0.000	0.000	0.000
50	A	49	ILE	0	0.043	0.034	23.431	0.030	0.030	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.879	0.941	23.760	-0.225	-0.225	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.013	0.029	24.786	0.030	0.030	0.000	0.000	0.000	0.000
53	A	52	CYS	0	0.022	0.006	18.953	0.029	0.029	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.817	0.865	19.757	-0.517	-0.517	0.000	0.000	0.000	0.000
55	A	54	THR	0	-0.056	-0.026	20.753	0.040	0.040	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.008	0.001	19.274	0.033	0.033	0.000	0.000	0.000	0.000
57	A	56	ILE	0	0.018	0.007	15.051	0.058	0.058	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.831	-0.886	16.194	0.821	0.821	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.024	-0.004	18.117	0.044	0.044	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.012	-0.001	13.245	0.012	0.012	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.809	0.884	13.519	-0.902	-0.902	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.062	-0.046	14.595	0.078	0.078	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.031	-0.006	16.633	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	63	HIS	1	0.812	0.898	11.419	-1.163	-1.163	0.000	0.000	0.000	0.000
65	A	64	PRO	0	0.062	0.041	11.513	0.282	0.282	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.949	0.968	8.890	-2.324	-2.324	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.817	-0.905	7.117	2.639	2.639	0.000	0.000	0.000	0.000
68	A	67	PHE	0	0.039	0.007	6.664	0.561	0.561	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.023	-0.030	8.147	0.349	0.349	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.045	-0.026	3.366	-0.212	0.080	0.016	-0.064	-0.244	0.000
71	A	70	ILE	0	-0.037	-0.008	3.059	1.800	3.017	0.162	-0.573	-0.805	-0.005
72	A	71	THR	0	-0.007	-0.015	1.930	-11.727	-13.836	10.360	-4.051	-4.200	0.033
73	A	72	GLY	0	0.015	0.011	5.081	-1.952	-1.881	-0.001	-0.014	-0.055	0.000
74	A	73	ILE	0	-0.036	-0.023	7.546	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	74	GLY	0	0.042	0.024	10.515	-0.166	-0.166	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.055	-0.025	12.803	0.040	0.040	0.000	0.000	0.000	0.000
77	A	76	SER	0	0.009	-0.025	16.488	-0.088	-0.088	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.016	0.015	19.300	0.047	0.047	0.000	0.000	0.000	0.000
79	A	78	GLN	0	-0.036	-0.009	22.932	-0.046	-0.046	0.000	0.000	0.000	0.000
80	A	79	MET	0	0.034	0.027	26.351	0.005	0.005	0.000	0.000	0.000	0.000
81	A	80	HIS	0	-0.003	0.001	28.088	0.015	0.015	0.000	0.000	0.000	0.000
82	A	81	GLY	0	-0.029	-0.002	30.114	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	ALA	0	0.019	-0.003	30.885	0.002	0.002	0.000	0.000	0.000	0.000
84	A	83	THR	0	-0.003	-0.012	29.789	0.008	0.008	0.000	0.000	0.000	0.000
85	A	84	LEU	0	0.011	0.009	32.244	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.006	0.019	29.304	0.010	0.010	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.766	-0.885	34.042	0.130	0.130	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.039	-0.040	34.833	0.002	0.002	0.000	0.000	0.000	0.000
89	A	88	GLU	-1	-0.895	-0.925	33.771	0.160	0.160	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.819	-0.881	29.088	0.207	0.207	0.000	0.000	0.000	0.000
91	A	90	ARG	1	0.764	0.861	31.666	-0.136	-0.136	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.010	-0.011	31.815	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	92	LEU	0	-0.060	-0.020	34.394	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.709	0.801	36.697	-0.106	-0.106	0.000	0.000	0.000	0.000
95	A	94	PRO	0	-0.018	0.000	35.234	0.007	0.007	0.000	0.000	0.000	0.000
96	A	95	CYS	0	-0.018	0.011	31.354	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	96	ILE	0	-0.035	0.000	33.825	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	97	LEU	0	0.039	0.005	31.126	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	98	TRP	0	0.108	0.044	30.749	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	99	ASN	0	-0.053	-0.004	33.833	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.798	-0.869	36.473	0.073	0.073	0.000	0.000	0.000	0.000
102	A	101	THR	0	-0.014	-0.028	38.890	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	102	ARG	1	0.756	0.856	39.872	-0.085	-0.085	0.000	0.000	0.000	0.000
104	A	103	SER	0	0.004	0.003	41.541	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	104	TYR	0	-0.007	-0.003	43.893	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.949	0.973	45.662	-0.037	-0.037	0.000	0.000	0.000	0.000
107	A	106	GLU	-1	-0.791	-0.890	44.549	0.032	0.032	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.002	-0.011	42.530	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.006	0.009	43.991	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	109	GLU	-1	-0.836	-0.881	47.252	0.016	0.016	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.031	-0.022	41.835	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	111	ASP	-1	-0.794	-0.881	43.361	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	112	ALA	0	-0.022	-0.001	44.956	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.803	-0.875	46.178	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	114	PRO	0	-0.009	-0.023	45.656	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.009	0.003	43.827	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	116	PHE	0	0.040	0.019	39.888	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	117	ARG	1	0.857	0.929	40.024	0.020	0.020	0.000	0.000	0.000	0.000
119	A	118	ALA	0	-0.031	0.004	40.477	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	119	ILE	0	-0.029	-0.009	37.466	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	120	THR	0	0.016	-0.011	35.821	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	121	GLY	0	-0.019	-0.002	35.587	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	122	ASN	0	-0.071	-0.046	34.020	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	123	ILE	0	0.017	0.015	38.024	0.002	0.002	0.000	0.000	0.000	0.000
125	A	124	VAL	0	-0.024	-0.008	38.795	0.003	0.003	0.000	0.000	0.000	0.000
126	A	125	PHE	0	0.021	0.013	38.253	0.004	0.004	0.000	0.000	0.000	0.000
127	A	126	PRO	0	0.002	-0.019	39.369	0.003	0.003	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.005	0.001	36.905	0.007	0.007	0.000	0.000	0.000	0.000
129	A	128	PHE	0	0.016	-0.001	34.254	0.006	0.006	0.000	0.000	0.000	0.000
130	A	129	THR	0	0.009	-0.011	32.811	0.001	0.001	0.000	0.000	0.000	0.000
131	A	130	ALA	0	0.021	0.023	35.310	0.004	0.004	0.000	0.000	0.000	0.000
132	A	131	PRO	0	0.006	-0.003	38.195	0.003	0.003	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.820	0.940	35.074	-0.060	-0.060	0.000	0.000	0.000	0.000
134	A	133	LEU	0	0.001	-0.004	36.294	0.005	0.005	0.000	0.000	0.000	0.000
135	A	134	VAL	0	0.030	0.025	40.297	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	TRP	0	-0.004	-0.003	42.740	0.003	0.003	0.000	0.000	0.000	0.000
137	A	136	VAL	0	0.016	0.001	40.047	0.001	0.001	0.000	0.000	0.000	0.000
138	A	137	ALA	0	-0.006	0.010	43.348	0.001	0.001	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.705	0.808	45.504	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	139	ASN	0	-0.110	-0.061	46.625	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.826	-0.875	42.764	0.090	0.090	0.000	0.000	0.000	0.000
142	A	141	ALA	0	0.079	0.038	44.917	0.003	0.003	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.853	-0.935	45.748	0.086	0.086	0.000	0.000	0.000	0.000
144	A	143	ILE	0	-0.009	-0.001	40.310	0.004	0.004	0.000	0.000	0.000	0.000
145	A	144	PHE	0	0.007	-0.003	41.371	0.004	0.004	0.000	0.000	0.000	0.000
146	A	145	ALA	0	-0.033	-0.011	42.169	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	146	ARG	1	0.828	0.907	40.897	-0.102	-0.102	0.000	0.000	0.000	0.000
148	A	147	ILE	0	0.011	0.033	36.496	0.009	0.009	0.000	0.000	0.000	0.000
149	A	148	ARG	1	0.891	0.935	35.025	-0.087	-0.087	0.000	0.000	0.000	0.000
150	A	149	LYS	1	0.809	0.911	29.846	-0.100	-0.100	0.000	0.000	0.000	0.000
151	A	150	VAL	0	0.001	0.010	32.640	0.006	0.006	0.000	0.000	0.000	0.000
152	A	151	LEU	0	-0.004	-0.003	26.406	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.026	0.034	26.386	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	PRO	0	0.012	-0.003	25.890	0.021	0.021	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.804	0.881	20.306	-0.073	-0.073	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.752	-0.844	21.433	0.175	0.175	0.000	0.000	0.000	0.000
157	A	156	TYR	0	0.009	0.003	23.374	0.020	0.020	0.000	0.000	0.000	0.000
158	A	157	LEU	0	0.000	-0.005	19.408	0.026	0.026	0.000	0.000	0.000	0.000
159	A	158	ARG	1	0.787	0.859	17.695	-0.167	-0.167	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.000	0.038	20.303	0.036	0.036	0.000	0.000	0.000	0.000
161	A	160	TRP	0	0.006	-0.004	19.440	0.025	0.025	0.000	0.000	0.000	0.000
162	A	161	LEU	0	0.003	0.000	16.168	0.046	0.046	0.000	0.000	0.000	0.000
163	A	162	THR	0	-0.025	-0.037	16.437	0.049	0.049	0.000	0.000	0.000	0.000
164	A	163	GLY	0	-0.032	-0.003	18.811	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.937	-0.961	19.232	0.173	0.173	0.000	0.000	0.000	0.000
166	A	165	TYR	0	-0.094	-0.082	22.786	0.004	0.004	0.000	0.000	0.000	0.000
167	A	166	ILE	0	-0.017	-0.017	20.040	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	167	SER	0	-0.037	-0.041	22.947	0.020	0.020	0.000	0.000	0.000	0.000
169	A	168	ASP	-1	-0.708	-0.829	20.502	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	169	MET	0	-0.001	0.003	22.482	0.013	0.013	0.000	0.000	0.000	0.000
171	A	170	SER	0	-0.095	-0.068	22.631	0.008	0.008	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.802	-0.912	23.837	0.085	0.085	0.000	0.000	0.000	0.000
173	A	172	SER	0	0.034	0.020	25.781	0.009	0.009	0.000	0.000	0.000	0.000
174	A	173	ALA	0	-0.021	0.000	28.146	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	GLY	0	-0.014	0.005	29.474	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.006	-0.029	30.446	0.007	0.007	0.000	0.000	0.000	0.000
177	A	176	SER	0	-0.046	-0.035	32.951	0.006	0.006	0.000	0.000	0.000	0.000
178	A	177	TRP	0	0.076	-0.003	33.523	0.002	0.002	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.036	-0.004	29.258	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	179	ASP	-1	-0.793	-0.895	33.319	-0.072	-0.072	0.000	0.000	0.000	0.000
181	A	180	THR	0	-0.031	-0.031	30.891	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	181	GLY	0	0.033	0.015	31.346	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	182	ALA	0	-0.061	-0.034	32.622	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.718	0.821	24.049	0.156	0.156	0.000	0.000	0.000	0.000
185	A	184	ARG	1	0.897	0.954	29.027	0.059	0.059	0.000	0.000	0.000	0.000
186	A	185	TRP	0	0.043	0.006	28.906	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	186	SER	0	0.012	0.003	33.335	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	187	ALA	0	0.049	0.008	37.032	0.007	0.007	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.884	-0.941	39.313	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	189	LEU	0	-0.006	-0.006	37.806	0.004	0.004	0.000	0.000	0.000	0.000
191	A	190	LEU	0	0.003	0.008	35.182	0.005	0.005	0.000	0.000	0.000	0.000
192	A	191	ALA	0	0.023	0.013	39.490	0.006	0.006	0.000	0.000	0.000	0.000
193	A	192	LYS	1	0.760	0.874	43.034	0.016	0.016	0.000	0.000	0.000	0.000
194	A	193	THR	0	-0.059	-0.018	40.390	0.002	0.002	0.000	0.000	0.000	0.000
195	A	194	GLY	0	-0.023	0.000	42.626	0.006	0.006	0.000	0.000	0.000	0.000
196	A	195	LEU	0	-0.039	-0.016	37.206	0.007	0.007	0.000	0.000	0.000	0.000
197	A	196	GLY	0	0.031	0.003	38.817	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	197	GLU	-1	-0.858	-0.950	33.269	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	198	GLY	0	0.003	0.006	33.556	0.005	0.005	0.000	0.000	0.000	0.000
200	A	199	GLN	0	-0.075	-0.038	33.668	0.005	0.005	0.000	0.000	0.000	0.000
201	A	200	MET	0	0.008	0.026	31.092	0.011	0.011	0.000	0.000	0.000	0.000
202	A	201	PRO	0	-0.017	0.004	26.071	0.003	0.003	0.000	0.000	0.000	0.000
203	A	202	GLN	0	0.018	0.002	24.726	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	203	LEU	0	0.004	-0.003	25.014	0.015	0.015	0.000	0.000	0.000	0.000
205	A	204	VAL	0	0.006	0.009	19.690	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	205	GLU	-1	-0.772	-0.882	19.919	-0.166	-0.166	0.000	0.000	0.000	0.000
207	A	206	GLY	0	0.052	0.023	18.572	0.021	0.021	0.000	0.000	0.000	0.000
208	A	207	SER	0	-0.006	-0.012	14.782	0.051	0.051	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.898	-0.934	14.254	-0.261	-0.261	0.000	0.000	0.000	0.000
210	A	209	ALA	0	-0.013	-0.018	13.004	0.082	0.082	0.000	0.000	0.000	0.000
211	A	210	ALA	0	-0.025	-0.008	14.734	-0.048	-0.048	0.000	0.000	0.000	0.000
212	A	211	GLY	0	0.103	0.053	16.301	0.037	0.037	0.000	0.000	0.000	0.000
213	A	212	CYS	0	-0.077	-0.043	13.052	0.054	0.054	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.007	-0.001	12.803	-0.077	-0.077	0.000	0.000	0.000	0.000
215	A	214	ARG	1	0.826	0.899	14.665	-0.495	-0.495	0.000	0.000	0.000	0.000
216	A	215	ALA	0	0.035	0.017	16.060	0.101	0.101	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-0.843	-0.922	17.133	0.606	0.606	0.000	0.000	0.000	0.000
218	A	217	LEU	0	-0.021	-0.011	17.092	0.019	0.019	0.000	0.000	0.000	0.000
219	A	218	ALA	0	-0.002	0.001	13.040	0.111	0.111	0.000	0.000	0.000	0.000
220	A	219	ALA	0	0.022	0.007	14.131	0.186	0.186	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.810	-0.846	16.773	0.703	0.703	0.000	0.000	0.000	0.000
222	A	221	TRP	0	-0.056	-0.064	13.711	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	222	SER	0	-0.053	-0.012	13.177	0.148	0.148	0.000	0.000	0.000	0.000
224	A	223	LEU	0	-0.019	0.018	8.683	0.281	0.281	0.000	0.000	0.000	0.000
225	A	224	THR	0	-0.051	-0.010	7.321	-0.469	-0.469	0.000	0.000	0.000	0.000
226	A	225	ALA	0	-0.016	-0.013	5.438	-0.612	-0.612	0.000	0.000	0.000	0.000
227	A	226	SER	0	-0.003	-0.009	7.310	-0.115	-0.115	0.000	0.000	0.000	0.000
228	A	227	VAL	0	-0.012	0.010	7.360	0.192	0.192	0.000	0.000	0.000	0.000
229	A	228	ILE	0	0.016	0.015	8.209	-0.440	-0.440	0.000	0.000	0.000	0.000
230	A	229	VAL	0	-0.019	-0.019	10.609	0.218	0.218	0.000	0.000	0.000	0.000
231	A	230	ALA	0	0.032	0.019	12.176	-0.130	-0.130	0.000	0.000	0.000	0.000
232	A	231	GLY	0	0.048	0.038	13.927	0.040	0.040	0.000	0.000	0.000	0.000
233	A	232	GLY	0	-0.036	-0.015	16.431	0.040	0.040	0.000	0.000	0.000	0.000
234	A	233	ALA	0	0.027	-0.005	17.404	-0.055	-0.055	0.000	0.000	0.000	0.000
235	A	234	GLY	0	0.026	0.017	20.439	0.039	0.039	0.000	0.000	0.000	0.000
236	A	235	ASP	-1	-0.787	-0.895	22.321	0.025	0.025	0.000	0.000	0.000	0.000
237	A	236	ASN	0	-0.057	-0.045	22.959	-0.031	-0.031	0.000	0.000	0.000	0.000
238	A	237	ALA	0	0.042	0.020	22.437	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	238	ALA	0	0.029	0.018	18.707	-0.037	-0.037	0.000	0.000	0.000	0.000
240	A	239	SER	0	-0.018	-0.027	18.943	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	240	ALA	0	-0.015	0.008	20.772	-0.027	-0.027	0.000	0.000	0.000	0.000
242	A	241	CYS	0	-0.040	-0.022	16.604	-0.046	-0.046	0.000	0.000	0.000	0.000
243	A	242	GLY	0	-0.005	0.002	16.521	-0.070	-0.070	0.000	0.000	0.000	0.000
244	A	243	MET	0	-0.003	-0.001	17.588	-0.031	-0.031	0.000	0.000	0.000	0.000
245	A	244	GLY	0	0.030	0.025	19.335	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	245	THR	0	-0.093	-0.033	20.154	0.000	0.000	0.000	0.000	0.000	0.000
247	A	246	VAL	0	0.074	0.018	19.343	0.027	0.027	0.000	0.000	0.000	0.000
248	A	247	LYS	1	0.922	0.976	22.648	0.382	0.382	0.000	0.000	0.000	0.000
249	A	248	PRO	0	0.012	-0.021	25.055	0.021	0.021	0.000	0.000	0.000	0.000
250	A	249	GLY	0	0.041	0.032	28.750	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	250	HIS	0	-0.066	-0.019	25.046	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	251	ALA	0	0.056	0.006	28.170	0.007	0.007	0.000	0.000	0.000	0.000
253	A	252	PHE	0	-0.009	0.001	24.748	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	253	VAL	0	0.030	0.012	28.613	0.010	0.010	0.000	0.000	0.000	0.000
255	A	254	SER	0	-0.014	-0.007	29.039	0.002	0.002	0.000	0.000	0.000	0.000
256	A	255	LEU	0	0.012	0.003	30.766	0.007	0.007	0.000	0.000	0.000	0.000
257	A	256	GLY	0	0.017	0.001	32.207	0.009	0.009	0.000	0.000	0.000	0.000
258	A	257	THR	0	0.004	-0.008	32.984	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	258	SER	0	-0.027	-0.015	34.550	0.001	0.001	0.000	0.000	0.000	0.000
260	A	259	GLY	0	0.013	0.001	34.043	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	260	VAL	0	-0.036	-0.011	30.152	0.002	0.002	0.000	0.000	0.000	0.000
262	A	261	LEU	0	0.008	0.017	31.920	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	262	PHE	0	-0.002	0.001	24.921	0.002	0.002	0.000	0.000	0.000	0.000
264	A	263	ALA	0	0.052	0.021	29.149	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	264	ALA	0	0.018	0.027	25.503	0.008	0.008	0.000	0.000	0.000	0.000
266	A	265	ASN	0	-0.018	-0.024	27.500	0.005	0.005	0.000	0.000	0.000	0.000
267	A	266	GLY	0	0.023	0.012	28.029	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	267	ALA	0	-0.016	-0.016	29.432	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	268	TYR	0	0.048	0.030	31.668	0.002	0.002	0.000	0.000	0.000	0.000
270	A	269	GLN	0	-0.066	-0.033	33.102	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	270	PRO	0	0.022	0.018	35.633	0.004	0.004	0.000	0.000	0.000	0.000
272	A	271	LYS	1	0.919	0.943	37.467	0.065	0.065	0.000	0.000	0.000	0.000
273	A	272	PRO	0	0.005	0.007	39.707	0.004	0.004	0.000	0.000	0.000	0.000
274	A	273	GLU	-1	-0.852	-0.921	41.241	-0.053	-0.053	0.000	0.000	0.000	0.000
275	A	274	SER	0	-0.014	0.003	42.006	0.003	0.003	0.000	0.000	0.000	0.000
276	A	275	ALA	0	0.002	-0.006	41.134	0.000	0.000	0.000	0.000	0.000	0.000
277	A	276	VAL	0	-0.016	0.020	36.447	0.002	0.002	0.000	0.000	0.000	0.000
278	A	277	HIS	0	-0.067	-0.044	33.405	0.010	0.010	0.000	0.000	0.000	0.000
279	A	278	ALA	0	0.032	0.016	32.623	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	279	PHE	0	0.003	0.008	28.755	0.011	0.011	0.000	0.000	0.000	0.000
281	A	280	CYS	0	-0.018	0.001	26.055	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	281	HIS	0	-0.037	-0.017	21.632	0.025	0.025	0.000	0.000	0.000	0.000
283	A	282	ALA	0	0.044	0.011	18.831	0.012	0.012	0.000	0.000	0.000	0.000
284	A	283	LEU	0	-0.004	0.006	17.209	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	284	PRO	0	0.075	0.039	19.369	0.031	0.031	0.000	0.000	0.000	0.000
286	A	285	ARG	1	0.831	0.913	22.305	0.224	0.224	0.000	0.000	0.000	0.000
287	A	286	THR	0	-0.007	0.008	23.447	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	287	TRP	0	-0.046	-0.029	25.575	0.012	0.012	0.000	0.000	0.000	0.000
289	A	288	HIS	0	-0.009	-0.010	26.417	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	289	GLN	0	0.053	0.051	28.809	0.008	0.008	0.000	0.000	0.000	0.000
291	A	290	MET	0	-0.040	-0.023	28.850	0.001	0.001	0.000	0.000	0.000	0.000
292	A	291	GLY	0	0.015	0.031	32.531	0.005	0.005	0.000	0.000	0.000	0.000
293	A	292	VAL	0	-0.019	-0.024	34.159	0.002	0.002	0.000	0.000	0.000	0.000
294	A	293	ILE	0	0.038	0.028	36.408	0.001	0.001	0.000	0.000	0.000	0.000
295	A	294	LEU	0	-0.024	-0.019	37.927	0.006	0.006	0.000	0.000	0.000	0.000
296	A	295	SER	0	-0.071	-0.042	39.606	0.009	0.009	0.000	0.000	0.000	0.000
297	A	296	ALA	0	0.079	0.049	36.941	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	297	ALA	0	0.010	0.001	36.185	0.001	0.001	0.000	0.000	0.000	0.000
299	A	298	SER	0	-0.015	-0.008	38.217	0.002	0.002	0.000	0.000	0.000	0.000
300	A	299	ALA	0	0.044	0.027	40.327	0.003	0.003	0.000	0.000	0.000	0.000
301	A	300	LEU	0	0.025	0.019	40.345	0.002	0.002	0.000	0.000	0.000	0.000
302	A	301	GLU	-1	-0.936	-0.979	38.559	0.052	0.052	0.000	0.000	0.000	0.000
303	A	302	TRP	0	-0.034	-0.005	42.608	0.002	0.002	0.000	0.000	0.000	0.000
304	A	303	TYR	0	0.040	0.004	45.678	0.002	0.002	0.000	0.000	0.000	0.000
305	A	304	SER	0	-0.072	-0.042	44.524	0.002	0.002	0.000	0.000	0.000	0.000
306	A	305	LYS	1	0.907	0.939	42.025	-0.046	-0.046	0.000	0.000	0.000	0.000
307	A	306	ILE	0	-0.056	-0.004	47.975	0.001	0.001	0.000	0.000	0.000	0.000
308	A	307	VAL	0	-0.031	-0.020	49.510	0.001	0.001	0.000	0.000	0.000	0.000
309	A	308	GLY	0	-0.001	0.015	50.106	0.000	0.000	0.000	0.000	0.000	0.000
310	A	309	ALA	0	-0.036	-0.013	47.553	0.001	0.001	0.000	0.000	0.000	0.000
311	A	310	THR	0	0.037	0.019	42.192	0.000	0.000	0.000	0.000	0.000	0.000
312	A	311	PRO	0	0.058	0.014	39.902	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	312	GLN	0	0.057	0.029	36.988	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	313	SER	0	-0.049	-0.021	41.009	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	314	LEU	0	0.018	0.011	44.668	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	315	ASP	-1	-0.828	-0.886	39.790	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	316	ARG	1	0.932	0.958	42.992	-0.022	-0.022	0.000	0.000	0.000	0.000
318	A	317	GLU	-1	-0.910	-0.917	44.187	0.010	0.010	0.000	0.000	0.000	0.000
319	A	318	LEU	0	-0.055	-0.012	44.804	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	319	GLY	0	0.021	0.006	45.230	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	320	GLU	-1	-0.811	-0.904	39.526	-0.029	-0.029	0.000	0.000	0.000	0.000
322	A	321	THR	0	-0.087	-0.046	42.948	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	322	LEU	0	-0.006	0.009	43.311	0.004	0.004	0.000	0.000	0.000	0.000
324	A	323	LYS	1	0.920	0.968	46.045	0.014	0.014	0.000	0.000	0.000	0.000
325	A	324	ALA	0	0.019	0.005	49.054	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	325	PRO	0	0.008	0.010	49.359	0.003	0.003	0.000	0.000	0.000	0.000
327	A	326	GLY	0	0.018	0.015	51.729	0.000	0.000	0.000	0.000	0.000	0.000
328	A	327	SER	0	-0.062	-0.062	54.704	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	328	VAL	0	-0.031	-0.014	53.094	0.001	0.001	0.000	0.000	0.000	0.000
330	A	329	THR	0	-0.017	-0.006	51.261	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	330	PHE	0	0.010	0.000	45.885	0.004	0.004	0.000	0.000	0.000	0.000
332	A	331	LEU	0	0.002	0.010	48.477	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	332	PRO	0	0.013	-0.003	43.771	0.004	0.004	0.000	0.000	0.000	0.000
334	A	333	TYR	0	0.010	-0.010	44.770	0.003	0.003	0.000	0.000	0.000	0.000
335	A	334	LEU	0	-0.025	-0.021	44.962	0.002	0.002	0.000	0.000	0.000	0.000
336	A	335	SER	0	-0.066	-0.030	43.419	0.006	0.006	0.000	0.000	0.000	0.000
337	A	336	GLY	0	0.008	0.026	45.066	0.001	0.001	0.000	0.000	0.000	0.000
338	A	337	GLU	-1	-0.787	-0.906	41.870	-0.013	-0.013	0.000	0.000	0.000	0.000
339	A	338	ARG	1	0.866	0.940	36.724	0.001	0.001	0.000	0.000	0.000	0.000
340	A	339	THR	0	-0.039	-0.001	38.750	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	340	PRO	0	0.015	-0.008	41.093	0.001	0.001	0.000	0.000	0.000	0.000
342	A	341	TYR	0	-0.023	-0.028	43.471	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	342	ASN	0	-0.046	-0.031	43.859	0.004	0.004	0.000	0.000	0.000	0.000
344	A	343	ASP	-1	-0.732	-0.818	45.204	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	344	ALA	0	0.019	-0.002	47.436	0.002	0.002	0.000	0.000	0.000	0.000
346	A	345	LYS	1	0.734	0.836	48.357	0.008	0.008	0.000	0.000	0.000	0.000
347	A	346	ILE	0	0.011	0.038	48.935	0.002	0.002	0.000	0.000	0.000	0.000
348	A	347	ARG	1	0.861	0.906	49.596	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	348	GLY	0	0.005	0.013	49.867	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	349	SER	0	-0.009	-0.011	50.418	0.002	0.002	0.000	0.000	0.000	0.000
351	A	350	PHE	0	0.024	0.023	50.312	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	351	CYS	0	-0.052	-0.028	54.115	0.000	0.000	0.000	0.000	0.000	0.000
353	A	352	GLY	0	0.069	0.023	56.145	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	353	LEU	0	-0.062	-0.016	55.992	0.000	0.000	0.000	0.000	0.000	0.000
355	A	354	GLU	-1	-0.848	-0.888	59.348	-0.012	-0.012	0.000	0.000	0.000	0.000
356	A	355	HIS	0	-0.026	-0.021	61.073	0.002	0.002	0.000	0.000	0.000	0.000
357	A	356	GLU	-1	-0.910	-0.960	61.123	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	357	ALA	0	-0.051	-0.010	56.607	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	358	ASP	-1	-0.823	-0.909	54.611	0.001	0.001	0.000	0.000	0.000	0.000
360	A	359	ARG	1	0.822	0.863	50.947	-0.018	-0.018	0.000	0.000	0.000	0.000
361	A	360	SER	0	0.019	0.012	49.825	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	361	ALA	0	0.049	0.023	50.343	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	362	LEU	0	0.003	0.002	51.552	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	363	THR	0	-0.033	-0.028	45.855	0.001	0.001	0.000	0.000	0.000	0.000
365	A	364	GLN	0	-0.059	-0.038	46.666	0.001	0.001	0.000	0.000	0.000	0.000
366	A	365	ALA	0	0.039	0.027	47.156	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	366	VAL	0	-0.024	-0.014	44.156	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	367	LEU	0	-0.042	-0.019	41.508	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	368	GLU	-1	-0.773	-0.884	43.125	-0.032	-0.032	0.000	0.000	0.000	0.000
370	A	369	GLY	0	0.035	0.027	45.007	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	370	VAL	0	-0.052	-0.025	39.571	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	371	ALA	0	-0.011	0.001	40.589	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	372	PHE	0	0.027	0.003	41.659	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	373	ALA	0	0.033	0.034	41.888	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	374	ILE	0	-0.006	-0.016	36.795	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	375	ARG	1	0.802	0.885	39.406	0.056	0.056	0.000	0.000	0.000	0.000
377	A	376	ASP	-1	-0.761	-0.867	41.642	-0.043	-0.043	0.000	0.000	0.000	0.000
378	A	377	ASN	0	-0.061	-0.045	37.573	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	378	LEU	0	0.011	0.002	36.553	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	379	LEU	0	0.019	0.013	38.760	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	380	ALA	0	0.000	0.010	40.081	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	381	LEU	0	0.003	0.000	34.015	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	382	GLN	0	0.032	0.016	37.865	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	383	SER	0	-0.150	-0.068	39.785	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	384	ALA	0	-0.014	-0.014	37.902	0.002	0.002	0.000	0.000	0.000	0.000
386	A	385	GLY	0	0.010	0.007	37.510	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	386	THR	0	-0.080	-0.059	33.273	-0.016	-0.016	0.000	0.000	0.000	0.000
388	A	387	GLU	-1	-0.915	-0.957	35.361	-0.135	-0.135	0.000	0.000	0.000	0.000
389	A	388	ILE	0	-0.037	-0.027	32.808	-0.011	-0.011	0.000	0.000	0.000	0.000
390	A	389	THR	0	0.016	0.017	32.461	0.002	0.002	0.000	0.000	0.000	0.000
391	A	390	SER	0	-0.005	-0.003	30.003	0.002	0.002	0.000	0.000	0.000	0.000
392	A	391	LEU	0	-0.005	0.005	30.749	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	392	THR	0	-0.002	0.003	25.349	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	393	ALA	0	-0.001	0.012	28.754	0.010	0.010	0.000	0.000	0.000	0.000
395	A	394	VAL	0	0.044	0.021	24.922	0.001	0.001	0.000	0.000	0.000	0.000
396	A	395	GLY	0	0.051	0.030	28.052	0.006	0.006	0.000	0.000	0.000	0.000
397	A	396	GLY	0	-0.024	-0.003	29.780	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	397	GLY	0	0.045	0.008	32.285	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	398	SER	0	-0.048	-0.034	30.601	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	399	ARG	1	0.929	0.950	28.071	-0.038	-0.038	0.000	0.000	0.000	0.000
401	A	400	SER	0	-0.037	-0.023	33.789	0.000	0.000	0.000	0.000	0.000	0.000
402	A	401	THR	0	0.003	-0.033	37.224	-0.009	-0.009	0.000	0.000	0.000	0.000
403	A	402	TYR	0	0.034	0.033	38.114	-0.006	-0.006	0.000	0.000	0.000	0.000
404	A	403	TRP	0	0.003	-0.013	37.736	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	404	LEU	0	0.014	0.008	33.339	-0.005	-0.005	0.000	0.000	0.000	0.000
406	A	405	LYS	1	0.895	0.939	37.198	0.047	0.047	0.000	0.000	0.000	0.000
407	A	406	ALA	0	0.010	0.017	40.155	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	407	ILE	0	-0.005	-0.010	36.567	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	408	ALA	0	0.023	0.019	37.541	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	409	THR	0	-0.020	-0.025	39.038	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	410	ALA	0	-0.010	0.003	41.995	0.000	0.000	0.000	0.000	0.000	0.000
412	A	411	LEU	0	-0.046	-0.014	37.115	0.000	0.000	0.000	0.000	0.000	0.000
413	A	412	ASN	0	-0.005	-0.005	40.923	-0.006	-0.006	0.000	0.000	0.000	0.000
414	A	413	VAL	0	-0.004	0.015	35.666	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	414	PRO	0	0.009	0.002	34.152	0.008	0.008	0.000	0.000	0.000	0.000
416	A	415	ILE	0	-0.046	-0.026	32.221	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	416	ALA	0	-0.023	-0.005	28.042	0.005	0.005	0.000	0.000	0.000	0.000
418	A	417	LEU	0	0.011	-0.003	28.977	0.005	0.005	0.000	0.000	0.000	0.000
419	A	418	PRO	0	-0.003	-0.008	23.433	-0.011	-0.011	0.000	0.000	0.000	0.000
420	A	419	GLU	-1	-0.884	-0.941	22.266	-0.109	-0.109	0.000	0.000	0.000	0.000
421	A	420	GLU	-1	-0.990	-0.993	23.005	0.010	0.010	0.000	0.000	0.000	0.000
422	A	421	GLY	0	0.002	-0.011	19.984	-0.014	-0.014	0.000	0.000	0.000	0.000
423	A	422	ASP	-1	-0.925	-0.943	18.007	0.113	0.113	0.000	0.000	0.000	0.000
424	A	423	PHE	0	0.023	-0.006	16.969	-0.017	-0.017	0.000	0.000	0.000	0.000
425	A	424	GLY	0	0.036	0.024	18.969	-0.018	-0.018	0.000	0.000	0.000	0.000
426	A	425	ALA	0	0.016	0.004	18.440	-0.023	-0.023	0.000	0.000	0.000	0.000
427	A	426	ALA	0	0.018	0.004	16.575	0.002	0.002	0.000	0.000	0.000	0.000
428	A	427	PHE	0	0.029	0.026	12.437	0.049	0.049	0.000	0.000	0.000	0.000
429	A	428	GLY	0	0.048	0.021	13.586	-0.073	-0.073	0.000	0.000	0.000	0.000
430	A	429	ALA	0	-0.040	-0.013	14.286	-0.036	-0.036	0.000	0.000	0.000	0.000
431	A	430	ALA	0	-0.001	0.003	10.030	0.041	0.041	0.000	0.000	0.000	0.000
432	A	431	ARG	1	0.825	0.899	9.536	0.471	0.471	0.000	0.000	0.000	0.000
433	A	432	LEU	0	-0.032	-0.016	10.662	-0.106	-0.106	0.000	0.000	0.000	0.000
434	A	433	GLY	0	0.002	-0.005	9.571	-0.011	-0.011	0.000	0.000	0.000	0.000
435	A	434	LEU	0	-0.021	-0.008	5.606	0.261	0.261	0.000	0.000	0.000	0.000
436	A	435	ILE	0	-0.058	-0.013	7.341	-0.241	-0.241	0.000	0.000	0.000	0.000
437	A	436	ALA	0	0.004	0.002	10.314	-0.110	-0.110	0.000	0.000	0.000	0.000
438	A	437	ALA	0	-0.055	-0.023	6.220	-0.008	-0.008	0.000	0.000	0.000	0.000
439	A	438	THR	0	-0.033	-0.030	5.135	-0.279	-0.279	0.000	0.000	0.000	0.000
440	A	439	GLY	0	-0.024	-0.001	7.678	-0.281	-0.281	0.000	0.000	0.000	0.000
441	A	440	ALA	0	-0.040	-0.007	9.642	-0.011	-0.011	0.000	0.000	0.000	0.000
442	A	441	ASP	-1	-0.805	-0.916	11.499	-0.507	-0.507	0.000	0.000	0.000	0.000
443	A	442	PRO	0	0.055	0.016	14.247	-0.053	-0.053	0.000	0.000	0.000	0.000
444	A	443	PHE	0	-0.053	-0.039	15.284	0.036	0.036	0.000	0.000	0.000	0.000
445	A	444	THR	0	-0.121	-0.057	14.067	-0.043	-0.043	0.000	0.000	0.000	0.000
446	A	445	ILE	0	-0.006	0.009	10.069	-0.069	-0.069	0.000	0.000	0.000	0.000
447	A	446	CYS	0	-0.025	0.002	13.182	0.063	0.063	0.000	0.000	0.000	0.000
448	A	447	THR	0	0.007	0.003	15.465	0.081	0.081	0.000	0.000	0.000	0.000
449	A	448	PRO	0	0.001	0.003	17.614	0.033	0.033	0.000	0.000	0.000	0.000
450	A	449	PRO	0	0.005	0.014	19.191	-0.045	-0.045	0.000	0.000	0.000	0.000
451	A	450	GLN	0	0.002	-0.004	19.917	0.011	0.011	0.000	0.000	0.000	0.000
452	A	451	THR	0	-0.021	-0.016	22.148	0.021	0.021	0.000	0.000	0.000	0.000
453	A	452	ALA	0	0.022	0.030	25.830	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	453	ARG	1	0.837	0.906	27.768	0.060	0.060	0.000	0.000	0.000	0.000
455	A	454	THR	0	0.015	-0.007	30.951	-0.005	-0.005	0.000	0.000	0.000	0.000
456	A	455	ILE	0	-0.072	-0.023	32.832	0.008	0.008	0.000	0.000	0.000	0.000
457	A	456	GLU	-1	-0.866	-0.943	35.840	-0.132	-0.132	0.000	0.000	0.000	0.000
458	A	457	PRO	0	-0.030	-0.003	38.332	0.009	0.009	0.000	0.000	0.000	0.000
459	A	458	GLU	-1	-0.823	-0.906	41.269	-0.061	-0.061	0.000	0.000	0.000	0.000
460	A	459	GLN	0	0.005	-0.018	43.389	0.002	0.002	0.000	0.000	0.000	0.000
461	A	460	ALA	0	-0.036	-0.015	46.657	0.002	0.002	0.000	0.000	0.000	0.000
462	A	461	LEU	0	-0.020	-0.012	47.417	0.003	0.003	0.000	0.000	0.000	0.000
463	A	462	LEU	0	0.020	0.024	44.120	0.003	0.003	0.000	0.000	0.000	0.000
464	A	463	SER	0	0.012	0.008	48.010	0.001	0.001	0.000	0.000	0.000	0.000
465	A	464	ALA	0	0.003	0.001	51.456	0.002	0.002	0.000	0.000	0.000	0.000
466	A	465	TYR	0	0.007	-0.026	44.951	0.002	0.002	0.000	0.000	0.000	0.000
467	A	466	ASP	-1	-0.821	-0.889	48.385	-0.060	-0.060	0.000	0.000	0.000	0.000
468	A	467	GLU	-1	-0.943	-0.940	50.139	-0.031	-0.031	0.000	0.000	0.000	0.000
469	A	468	ALA	0	-0.003	-0.016	50.446	0.003	0.003	0.000	0.000	0.000	0.000
470	A	469	TYR	0	-0.030	-0.038	46.277	0.001	0.001	0.000	0.000	0.000	0.000
471	A	470	GLN	0	-0.005	-0.016	49.512	0.004	0.004	0.000	0.000	0.000	0.000
472	A	471	ARG	1	0.815	0.905	52.505	0.029	0.029	0.000	0.000	0.000	0.000
473	A	472	TYR	0	-0.014	-0.016	45.739	0.004	0.004	0.000	0.000	0.000	0.000
474	A	473	HIS	0	-0.031	-0.011	48.442	0.002	0.002	0.000	0.000	0.000	0.000
475	A	474	ALA	0	-0.005	-0.006	51.118	0.001	0.001	0.000	0.000	0.000	0.000
476	A	475	LEU	0	-0.010	-0.014	53.265	0.002	0.002	0.000	0.000	0.000	0.000
477	A	476	TYR	0	-0.005	-0.004	50.548	0.002	0.002	0.000	0.000	0.000	0.000
478	A	477	PRO	0	0.001	-0.006	52.880	0.002	0.002	0.000	0.000	0.000	0.000
479	A	478	ALA	0	-0.029	-0.008	55.425	0.002	0.002	0.000	0.000	0.000	0.000
480	A	479	LEU	0	0.002	-0.018	54.267	0.002	0.002	0.000	0.000	0.000	0.000
481	A	480	HIS	0	-0.030	-0.009	52.685	0.002	0.002	0.000	0.000	0.000	0.000
482	A	481	ALA	0	-0.035	-0.014	55.614	0.001	0.001	0.000	0.000	0.000	0.000
483	A	482	LEU	0	-0.074	-0.033	58.754	0.001	0.001	0.000	0.000	0.000	0.000
484	A	483	ASP	-1	-0.911	-0.924	54.483	0.001	0.001	0.000	0.000	0.000	0.000

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