FMO DATABASE

FMODB ID: VK2V1

Calculation Name: 1J6U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J6U

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WY73

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	430
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8060760.771097
FMO2-HF: Nuclear repulsion	7891081.588265
FMO2-HF: Total energy	-169679.182832
FMO2-MP2: Total energy	-170181.914911

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-23.534	-17.079	10.576	-6.225	-10.807	-0.037

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.017

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2	LYS	1	0.803	0.912	3.765	-3.425	-0.721	0.008	-1.131	-1.581	0.005
4	A	3	ILE	0	-0.045	-0.029	5.341	-1.368	-1.282	-0.001	-0.004	-0.082	0.000
5	A	4	HIS	0	0.038	0.032	8.623	0.072	0.072	0.000	0.000	0.000	0.000
6	A	5	PHE	0	0.010	-0.017	10.112	-0.114	-0.114	0.000	0.000	0.000	0.000
7	A	6	VAL	0	0.001	0.005	14.346	0.019	0.019	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.014	-0.014	17.859	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	8	ILE	0	-0.026	-0.013	12.965	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.023	0.007	17.211	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.018	0.021	20.160	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	11	ILE	0	0.004	0.008	20.243	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.037	0.024	20.937	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	13	MET	0	-0.049	-0.017	17.001	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	14	SER	0	0.045	0.013	15.824	-0.053	-0.053	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.004	0.021	15.350	-0.066	-0.066	0.000	0.000	0.000	0.000
17	A	16	VAL	0	0.002	-0.002	12.818	-0.075	-0.075	0.000	0.000	0.000	0.000
18	A	17	ALA	0	0.011	0.004	11.480	-0.125	-0.125	0.000	0.000	0.000	0.000
19	A	18	LEU	0	0.005	0.001	10.574	-0.199	-0.199	0.000	0.000	0.000	0.000
20	A	19	HIS	0	0.002	0.044	10.659	-0.154	-0.154	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.735	-0.836	7.119	-1.674	-1.674	0.000	0.000	0.000	0.000
22	A	21	PHE	0	-0.009	-0.003	6.667	-0.867	-0.867	0.000	0.000	0.000	0.000
23	A	22	SER	0	-0.019	-0.024	7.410	-0.556	-0.556	0.000	0.000	0.000	0.000
24	A	23	ASN	0	-0.077	-0.036	6.287	0.438	0.438	0.000	0.000	0.000	0.000
25	A	24	GLY	0	-0.007	0.006	4.073	-0.145	0.192	-0.001	-0.124	-0.212	0.000
26	A	25	ASN	0	-0.007	-0.010	2.067	-18.806	-16.614	8.141	-4.470	-5.863	-0.047
27	A	26	ASP	-1	-0.841	-0.904	2.736	1.483	2.393	2.409	-0.495	-2.824	0.005
28	A	27	VAL	0	-0.030	-0.012	3.627	0.312	0.492	0.021	0.001	-0.202	0.000
29	A	28	TYR	0	0.041	-0.008	7.122	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.004	-0.010	10.234	-0.069	-0.069	0.000	0.000	0.000	0.000
31	A	30	SER	0	-0.036	-0.050	13.863	0.008	0.008	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.031	-0.048	17.588	-0.054	-0.054	0.000	0.000	0.000	0.000
33	A	32	ILE	0	0.045	0.023	20.978	0.018	0.018	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.934	-0.960	24.335	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	34	GLH	0	-0.062	-0.034	21.414	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.001	-0.022	22.299	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.854	-0.927	22.881	-0.156	-0.156	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.846	0.924	19.213	0.227	0.227	0.000	0.000	0.000	0.000
39	A	38	THR	0	0.034	0.006	18.267	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.012	0.008	18.283	0.003	0.003	0.000	0.000	0.000	0.000
41	A	40	TYR	0	-0.047	-0.047	16.843	0.029	0.029	0.000	0.000	0.000	0.000
42	A	41	LEU	0	0.038	0.006	13.636	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	42	ARG	0	0.102	0.072	14.224	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.882	0.952	15.821	0.163	0.163	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.029	-0.006	12.730	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	45	GLY	0	-0.030	-0.009	12.099	-0.102	-0.102	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.032	-0.001	9.683	0.089	0.089	0.000	0.000	0.000	0.000
48	A	47	PRO	0	-0.014	-0.011	9.704	0.027	0.027	0.000	0.000	0.000	0.000
49	A	48	ILE	0	-0.047	-0.021	12.574	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	49	PHE	0	-0.001	0.008	13.437	0.003	0.003	0.000	0.000	0.000	0.000
51	A	50	VAL	0	-0.004	0.007	18.353	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	51	PRO	0	-0.019	-0.001	22.007	0.003	0.003	0.000	0.000	0.000	0.000
53	A	52	HIS	0	-0.070	-0.053	20.150	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	53	SER	0	-0.005	-0.044	21.388	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	54	ALA	0	-0.008	-0.004	20.412	0.022	0.022	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.859	-0.898	19.454	0.268	0.268	0.000	0.000	0.000	0.000
57	A	56	ASN	0	-0.112	-0.052	17.256	0.062	0.062	0.000	0.000	0.000	0.000
58	A	57	TRP	0	-0.080	-0.059	14.416	0.000	0.000	0.000	0.000	0.000	0.000
59	A	58	TYR	0	-0.059	-0.042	11.117	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.887	-0.940	10.047	1.156	1.156	0.000	0.000	0.000	0.000
61	A	60	PRO	0	-0.012	0.004	8.366	0.377	0.377	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.818	-0.901	5.144	0.323	0.369	-0.001	-0.002	-0.043	0.000
63	A	62	LEU	0	-0.063	-0.035	8.544	-0.299	-0.299	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.013	0.015	10.997	0.168	0.168	0.000	0.000	0.000	0.000
65	A	64	ILE	0	-0.011	0.001	11.339	-0.086	-0.086	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.924	0.979	15.452	0.098	0.098	0.000	0.000	0.000	0.000
67	A	66	THR	0	0.032	0.002	19.168	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	67	PRO	0	-0.002	-0.015	21.975	0.016	0.016	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.008	0.005	25.126	0.010	0.010	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.062	-0.009	21.391	0.013	0.013	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.843	0.874	24.690	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.791	-0.898	25.021	0.008	0.008	0.000	0.000	0.000	0.000
73	A	72	ASP	-1	-0.823	-0.858	25.947	0.035	0.035	0.000	0.000	0.000	0.000
74	A	73	ASN	0	0.012	0.008	22.429	0.029	0.029	0.000	0.000	0.000	0.000
75	A	74	PRO	0	0.046	0.018	23.480	0.005	0.005	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.664	-0.782	18.055	0.198	0.198	0.000	0.000	0.000	0.000
77	A	76	ILE	0	-0.006	0.003	19.053	0.017	0.017	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.012	-0.004	20.987	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	78	ARG	1	0.891	0.940	17.366	-0.409	-0.409	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.046	0.025	17.049	0.010	0.010	0.000	0.000	0.000	0.000
81	A	80	ARG	1	0.828	0.888	18.038	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	81	MET	0	-0.094	-0.041	20.923	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.818	-0.905	16.012	0.288	0.288	0.000	0.000	0.000	0.000
84	A	83	ARG	1	0.758	0.883	16.714	-0.084	-0.084	0.000	0.000	0.000	0.000
85	A	84	VAL	0	0.049	0.047	12.345	-0.057	-0.057	0.000	0.000	0.000	0.000
86	A	85	PRO	0	-0.017	0.003	12.610	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	86	ILE	0	0.010	-0.008	14.695	0.030	0.030	0.000	0.000	0.000	0.000
88	A	87	GLU	-1	-0.844	-0.910	14.118	-0.393	-0.393	0.000	0.000	0.000	0.000
89	A	88	ASN	0	-0.022	-0.021	17.013	0.045	0.045	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.892	0.913	17.881	0.133	0.133	0.000	0.000	0.000	0.000
91	A	90	LEU	0	0.020	0.016	17.831	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	91	HIS	0	-0.048	-0.027	16.673	0.014	0.014	0.000	0.000	0.000	0.000
93	A	92	TYR	0	0.045	-0.003	8.555	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	93	PHE	0	-0.025	0.009	14.174	-0.062	-0.062	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.893	0.937	16.129	0.222	0.222	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.758	-0.865	13.606	-0.331	-0.331	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.046	-0.033	11.351	-0.096	-0.096	0.000	0.000	0.000	0.000
98	A	97	LEU	0	0.002	0.017	13.129	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	98	LYS	1	0.800	0.890	14.589	0.317	0.317	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.757	0.866	7.805	0.949	0.949	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.789	-0.899	12.075	-0.614	-0.614	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.818	0.924	14.107	0.311	0.311	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.831	0.922	15.380	0.464	0.464	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.765	-0.866	19.688	-0.170	-0.170	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.859	-0.907	20.226	-0.273	-0.273	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.014	-0.013	23.539	0.020	0.020	0.000	0.000	0.000	0.000
107	A	106	ALA	0	0.028	0.029	25.320	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	107	VAL	0	-0.013	-0.010	26.334	0.016	0.016	0.000	0.000	0.000	0.000
109	A	108	THR	0	-0.022	-0.031	28.104	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.063	0.024	30.423	0.005	0.005	0.000	0.000	0.000	0.000
111	A	110	THR	0	-0.058	-0.024	32.854	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	111	ASP	-1	-0.845	-0.916	34.542	-0.082	-0.082	0.000	0.000	0.000	0.000
113	A	112	GLY	0	-0.019	-0.005	35.465	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	113	LYS	1	0.809	0.908	29.051	0.114	0.114	0.000	0.000	0.000	0.000
115	A	114	THR	0	0.001	-0.016	28.125	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	115	THR	0	-0.025	-0.016	29.855	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	116	THR	0	0.026	0.012	31.994	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	117	THR	0	0.001	-0.002	25.482	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	118	ALA	0	-0.011	-0.009	27.841	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	119	MET	0	-0.050	-0.009	28.876	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	120	VAL	0	0.026	0.015	27.650	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	ALA	0	0.019	0.010	25.182	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	122	HIS	0	-0.023	-0.013	26.856	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	123	VAL	0	0.017	0.010	29.136	0.002	0.002	0.000	0.000	0.000	0.000
125	A	124	LEU	0	-0.009	-0.006	25.462	0.002	0.002	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.784	0.873	23.463	0.263	0.263	0.000	0.000	0.000	0.000
127	A	126	HIS	0	-0.049	-0.031	27.181	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	127	LEU	0	-0.061	-0.038	30.387	0.006	0.006	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.895	0.951	27.475	0.151	0.151	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.876	0.938	25.823	0.172	0.172	0.000	0.000	0.000	0.000
131	A	130	SER	0	-0.002	-0.002	20.945	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	131	PRO	0	0.025	0.021	21.280	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	132	THR	0	-0.008	0.001	15.833	-0.048	-0.048	0.000	0.000	0.000	0.000
134	A	133	VAL	0	-0.024	-0.015	18.913	0.043	0.043	0.000	0.000	0.000	0.000
135	A	134	PHE	0	0.012	-0.002	14.837	-0.039	-0.039	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.017	0.012	20.541	0.031	0.031	0.000	0.000	0.000	0.000
137	A	136	GLY	0	0.004	0.004	23.244	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	137	GLY	0	-0.038	-0.057	25.082	0.025	0.025	0.000	0.000	0.000	0.000
139	A	138	ILE	0	-0.002	0.015	23.062	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	139	MET	0	0.020	0.016	25.469	0.025	0.025	0.000	0.000	0.000	0.000
141	A	140	ASP	-1	-0.866	-0.921	25.748	-0.173	-0.173	0.000	0.000	0.000	0.000
142	A	141	SER	0	-0.017	0.000	26.499	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	142	LEU	0	-0.060	-0.023	21.763	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-0.881	-0.940	16.301	-0.587	-0.587	0.000	0.000	0.000	0.000
145	A	144	HIS	0	0.025	0.018	15.034	0.043	0.043	0.000	0.000	0.000	0.000
146	A	145	GLY	0	-0.008	0.000	19.166	0.020	0.020	0.000	0.000	0.000	0.000
147	A	146	ASN	0	-0.016	-0.021	19.141	0.001	0.001	0.000	0.000	0.000	0.000
148	A	147	TYR	0	-0.010	-0.030	13.991	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	148	GLU	-1	-0.763	-0.860	17.887	-0.296	-0.296	0.000	0.000	0.000	0.000
150	A	149	LYS	1	0.851	0.928	10.972	0.921	0.921	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.059	0.039	16.160	0.022	0.022	0.000	0.000	0.000	0.000
152	A	151	ASN	0	-0.076	-0.044	17.137	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	152	GLY	0	0.011	0.020	18.712	0.025	0.025	0.000	0.000	0.000	0.000
154	A	153	PRO	0	-0.024	-0.019	20.274	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	154	VAL	0	-0.018	-0.005	17.885	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	155	VAL	0	0.000	0.004	20.716	0.023	0.023	0.000	0.000	0.000	0.000
157	A	156	TYR	0	-0.067	-0.081	20.941	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.715	-0.828	22.993	-0.153	-0.153	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.020	-0.012	23.615	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.840	-0.897	25.673	-0.111	-0.111	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.758	-0.839	27.608	-0.102	-0.102	0.000	0.000	0.000	0.000
162	A	161	SER	0	0.000	-0.003	29.120	0.013	0.013	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.882	-0.935	24.092	-0.145	-0.145	0.000	0.000	0.000	0.000
164	A	163	GLU	-1	-0.715	-0.842	28.169	-0.095	-0.095	0.000	0.000	0.000	0.000
165	A	164	PHE	0	-0.014	-0.006	20.711	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	165	PHE	0	0.020	0.005	25.156	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	166	SER	0	-0.044	-0.017	26.518	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	167	GLU	-1	-0.869	-0.916	23.766	-0.134	-0.134	0.000	0.000	0.000	0.000
169	A	168	PHE	0	-0.040	-0.028	20.175	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	169	SER	0	-0.026	-0.017	23.505	0.013	0.013	0.000	0.000	0.000	0.000
171	A	170	PRO	0	0.005	0.024	24.287	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	171	ASN	0	0.016	-0.003	24.782	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	172	TYR	0	-0.043	-0.061	27.293	0.016	0.016	0.000	0.000	0.000	0.000
174	A	173	LEU	0	0.009	0.010	28.261	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	174	ILE	0	-0.022	-0.003	30.548	0.010	0.010	0.000	0.000	0.000	0.000
176	A	175	ILE	0	0.014	0.000	31.886	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	176	THR	0	-0.034	-0.049	33.635	0.005	0.005	0.000	0.000	0.000	0.000
178	A	177	ASN	0	-0.044	-0.032	36.184	0.007	0.007	0.000	0.000	0.000	0.000
179	A	178	ALA	0	0.002	0.011	36.403	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.915	0.935	38.015	0.076	0.076	0.000	0.000	0.000	0.000
181	A	180	GLY	0	0.008	0.001	38.124	0.004	0.004	0.000	0.000	0.000	0.000
182	A	181	ASP	-1	-0.869	-0.938	37.697	-0.068	-0.068	0.000	0.000	0.000	0.000
183	A	182	HIS	1	0.765	0.857	34.693	0.070	0.070	0.000	0.000	0.000	0.000
184	A	183	LEU	0	0.024	0.025	35.207	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	184	GLU	-1	-0.844	-0.900	35.128	-0.060	-0.060	0.000	0.000	0.000	0.000
186	A	185	ASN	0	-0.009	0.003	29.258	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	186	TYR	0	0.007	-0.014	31.781	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	187	GLY	0	-0.020	-0.019	35.230	0.003	0.003	0.000	0.000	0.000	0.000
189	A	188	ASN	0	-0.046	-0.039	37.646	0.004	0.004	0.000	0.000	0.000	0.000
190	A	189	SER	0	0.008	0.020	39.062	0.001	0.001	0.000	0.000	0.000	0.000
191	A	190	LEU	0	0.081	0.026	39.123	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	191	THR	0	-0.001	0.000	40.274	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	192	ARG	1	0.761	0.883	32.968	0.072	0.072	0.000	0.000	0.000	0.000
194	A	193	TYR	0	-0.008	-0.009	34.574	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.932	0.965	35.914	0.058	0.058	0.000	0.000	0.000	0.000
196	A	195	SER	0	-0.003	-0.019	36.005	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	196	ALA	0	-0.008	0.005	31.761	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	197	PHE	0	0.067	0.021	32.222	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	198	GLU	-1	-0.816	-0.911	34.151	-0.079	-0.079	0.000	0.000	0.000	0.000
200	A	199	LYS	1	0.727	0.864	27.628	0.128	0.128	0.000	0.000	0.000	0.000
201	A	200	ILE	0	0.043	0.032	27.329	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	201	SER	0	-0.005	-0.008	30.339	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	202	ARG	1	0.841	0.911	33.251	0.092	0.092	0.000	0.000	0.000	0.000
204	A	203	ASN	0	-0.138	-0.070	27.971	0.001	0.001	0.000	0.000	0.000	0.000
205	A	204	THR	0	0.000	-0.003	28.138	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	205	ASP	-1	-0.878	-0.920	28.722	-0.131	-0.131	0.000	0.000	0.000	0.000
207	A	206	LEU	0	-0.050	-0.021	31.626	0.007	0.007	0.000	0.000	0.000	0.000
208	A	207	VAL	0	0.000	0.004	32.575	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	208	VAL	0	-0.019	-0.004	34.690	0.007	0.007	0.000	0.000	0.000	0.000
210	A	209	THR	0	-0.034	-0.020	35.893	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	210	PHE	0	0.028	0.016	38.443	0.004	0.004	0.000	0.000	0.000	0.000
212	A	211	ALA	0	0.038	0.004	40.969	0.003	0.003	0.000	0.000	0.000	0.000
213	A	212	GLU	-1	-0.852	-0.939	44.324	-0.059	-0.059	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.750	-0.848	40.987	-0.074	-0.074	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.940	-0.961	43.723	-0.060	-0.060	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.097	-0.057	39.677	0.003	0.003	0.000	0.000	0.000	0.000
217	A	216	THR	0	0.043	0.003	37.802	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	217	SER	0	-0.064	-0.014	39.929	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	218	HIS	0	-0.100	-0.058	41.201	0.001	0.001	0.000	0.000	0.000	0.000
220	A	219	LEU	0	-0.050	-0.026	36.751	0.000	0.000	0.000	0.000	0.000	0.000
221	A	220	GLY	0	0.001	0.002	37.637	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.848	-0.911	36.654	-0.091	-0.091	0.000	0.000	0.000	0.000
223	A	222	VAL	0	-0.069	-0.021	38.499	0.005	0.005	0.000	0.000	0.000	0.000
224	A	223	THR	0	0.043	0.010	39.926	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	224	PHE	0	0.007	-0.003	37.816	0.002	0.002	0.000	0.000	0.000	0.000
226	A	225	GLY	0	0.045	0.021	42.766	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	226	VAL	0	-0.051	-0.038	45.383	0.000	0.000	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.914	0.937	48.280	0.050	0.050	0.000	0.000	0.000	0.000
229	A	228	LYS	1	0.873	0.946	47.737	0.062	0.062	0.000	0.000	0.000	0.000
230	A	229	GLY	0	0.052	0.017	46.045	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	230	THR	0	-0.028	0.007	43.546	0.002	0.002	0.000	0.000	0.000	0.000
232	A	231	TYR	0	-0.042	-0.044	41.282	0.001	0.001	0.000	0.000	0.000	0.000
233	A	232	THR	0	-0.055	-0.023	45.420	0.001	0.001	0.000	0.000	0.000	0.000
234	A	233	LEU	0	-0.009	-0.001	45.510	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	234	GLU	-1	-0.808	-0.883	49.291	-0.049	-0.049	0.000	0.000	0.000	0.000
236	A	235	MET	0	-0.053	-0.036	51.727	0.003	0.003	0.000	0.000	0.000	0.000
237	A	236	ARG	1	0.752	0.837	46.211	0.061	0.061	0.000	0.000	0.000	0.000
238	A	237	SER	0	-0.004	0.007	50.162	0.004	0.004	0.000	0.000	0.000	0.000
239	A	238	ALA	0	-0.015	-0.008	48.195	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	239	SER	0	0.000	-0.022	48.262	0.003	0.003	0.000	0.000	0.000	0.000
241	A	240	ARG	1	0.821	0.886	47.566	0.048	0.048	0.000	0.000	0.000	0.000
242	A	241	ALA	0	-0.026	-0.005	45.347	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	242	GLU	-1	-0.834	-0.916	44.281	-0.075	-0.075	0.000	0.000	0.000	0.000
244	A	243	GLN	0	-0.022	0.004	42.198	0.009	0.009	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.804	0.896	45.245	0.059	0.059	0.000	0.000	0.000	0.000
246	A	245	ALA	0	0.021	-0.003	46.357	0.003	0.003	0.000	0.000	0.000	0.000
247	A	246	MET	0	-0.037	0.015	47.694	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	247	VAL	0	0.020	0.001	44.467	0.001	0.001	0.000	0.000	0.000	0.000
249	A	248	GLU	-1	-0.886	-0.961	47.780	-0.053	-0.053	0.000	0.000	0.000	0.000
250	A	249	LYS	1	0.838	0.891	43.599	0.074	0.074	0.000	0.000	0.000	0.000
251	A	250	ASN	0	-0.026	-0.031	47.344	0.002	0.002	0.000	0.000	0.000	0.000
252	A	251	GLY	0	-0.006	0.017	49.918	0.002	0.002	0.000	0.000	0.000	0.000
253	A	252	LYS	1	0.923	0.950	51.612	0.052	0.052	0.000	0.000	0.000	0.000
254	A	253	ARG	1	0.841	0.917	50.902	0.049	0.049	0.000	0.000	0.000	0.000
255	A	254	TYR	0	-0.083	-0.052	43.654	0.003	0.003	0.000	0.000	0.000	0.000
256	A	255	LEU	0	0.002	0.008	43.222	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.791	-0.888	47.275	-0.062	-0.062	0.000	0.000	0.000	0.000
258	A	257	LEU	0	-0.002	0.006	40.908	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	258	LYS	1	0.829	0.905	43.179	0.080	0.080	0.000	0.000	0.000	0.000
260	A	259	LEU	0	-0.015	-0.003	38.564	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	260	LYS	1	0.863	0.907	39.321	0.085	0.085	0.000	0.000	0.000	0.000
262	A	261	VAL	0	-0.012	0.021	36.118	0.003	0.003	0.000	0.000	0.000	0.000
263	A	262	PRO	0	0.048	0.042	39.514	0.002	0.002	0.000	0.000	0.000	0.000
264	A	263	GLY	0	0.072	0.012	41.581	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	264	PHE	0	0.013	0.001	43.154	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	265	HIS	0	0.036	0.002	40.615	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	266	ASN	0	-0.004	-0.004	37.985	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	267	VAL	0	0.021	0.022	39.601	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	268	LEU	0	-0.008	-0.003	41.082	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	269	ASN	0	-0.009	-0.007	35.848	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	270	ALA	0	0.063	0.016	36.578	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.029	-0.016	38.067	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	272	ALA	0	-0.002	0.015	36.112	0.000	0.000	0.000	0.000	0.000	0.000
274	A	273	VAL	0	0.018	0.004	33.187	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	274	ILE	0	-0.013	-0.011	35.321	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	275	ALA	0	-0.009	-0.004	38.361	0.001	0.001	0.000	0.000	0.000	0.000
277	A	276	LEU	0	0.003	0.014	30.745	0.001	0.001	0.000	0.000	0.000	0.000
278	A	277	PHE	0	0.015	-0.006	30.116	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	278	ASP	-1	-0.761	-0.819	35.516	-0.081	-0.081	0.000	0.000	0.000	0.000
280	A	279	SER	0	-0.021	-0.019	37.165	0.005	0.005	0.000	0.000	0.000	0.000
281	A	280	LEU	0	-0.037	-0.006	31.651	0.000	0.000	0.000	0.000	0.000	0.000
282	A	281	GLY	0	-0.050	-0.016	35.599	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	282	TYR	0	-0.026	-0.017	30.207	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	283	ASP	-1	-0.857	-0.935	36.654	-0.089	-0.089	0.000	0.000	0.000	0.000
285	A	284	LEU	0	0.026	-0.005	38.011	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	285	ALA	0	-0.017	0.002	40.080	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	286	PRO	0	0.022	0.008	35.710	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	287	VAL	0	0.000	0.003	35.025	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	288	LEU	0	-0.007	-0.012	36.883	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	289	GLU	-1	-0.895	-0.919	37.706	-0.105	-0.105	0.000	0.000	0.000	0.000
291	A	290	ALA	0	-0.001	0.004	33.541	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	291	LEU	0	-0.020	-0.029	35.311	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.805	-0.882	37.133	-0.079	-0.079	0.000	0.000	0.000	0.000
294	A	293	GLU	-1	-0.831	-0.905	34.924	-0.115	-0.115	0.000	0.000	0.000	0.000
295	A	294	PHE	0	-0.038	-0.010	31.071	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	295	ARG	1	0.821	0.872	32.845	0.129	0.129	0.000	0.000	0.000	0.000
297	A	296	GLY	0	0.012	0.015	33.385	0.006	0.006	0.000	0.000	0.000	0.000
298	A	297	VAL	0	-0.035	-0.023	28.887	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	298	HIS	0	-0.029	-0.041	28.493	0.016	0.016	0.000	0.000	0.000	0.000
300	A	299	ARG	1	0.815	0.890	30.038	0.078	0.078	0.000	0.000	0.000	0.000
301	A	300	ARG	1	0.822	0.908	28.941	0.130	0.130	0.000	0.000	0.000	0.000
302	A	301	PHE	0	0.043	0.013	35.301	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	302	SER	0	0.009	0.027	33.820	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	303	ILE	0	0.018	-0.014	35.816	0.005	0.005	0.000	0.000	0.000	0.000
305	A	304	ALA	0	0.010	0.025	35.245	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	305	PHE	0	-0.005	-0.018	36.283	0.000	0.000	0.000	0.000	0.000	0.000
307	A	306	HIS	0	-0.027	-0.029	39.078	0.001	0.001	0.000	0.000	0.000	0.000
308	A	307	ASP	-1	-0.738	-0.800	42.400	-0.043	-0.043	0.000	0.000	0.000	0.000
309	A	308	PRO	0	0.002	-0.012	44.538	0.002	0.002	0.000	0.000	0.000	0.000
310	A	309	GLU	-1	-0.918	-0.940	47.525	-0.038	-0.038	0.000	0.000	0.000	0.000
311	A	310	THR	0	-0.017	-0.034	48.968	0.003	0.003	0.000	0.000	0.000	0.000
312	A	311	ASN	0	-0.048	-0.051	49.166	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	312	ILE	0	0.008	0.024	45.110	0.001	0.001	0.000	0.000	0.000	0.000
314	A	313	TYR	0	-0.014	-0.002	43.272	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	314	VAL	0	-0.012	-0.002	39.404	0.004	0.004	0.000	0.000	0.000	0.000
316	A	315	ILE	0	-0.032	-0.006	38.730	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	316	ASP	-1	-0.838	-0.884	34.085	-0.074	-0.074	0.000	0.000	0.000	0.000
318	A	317	ASP	-1	-0.840	-0.943	36.551	-0.083	-0.083	0.000	0.000	0.000	0.000
319	A	318	TYR	0	0.059	0.013	29.991	0.004	0.004	0.000	0.000	0.000	0.000
320	A	319	ALA	0	-0.064	-0.014	35.747	0.003	0.003	0.000	0.000	0.000	0.000
321	A	320	HIS	1	0.872	0.916	36.860	0.071	0.071	0.000	0.000	0.000	0.000
322	A	321	THR	0	-0.036	-0.039	39.893	0.004	0.004	0.000	0.000	0.000	0.000
323	A	322	PRO	0	-0.014	-0.017	42.777	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	323	ASP	-1	-0.781	-0.880	44.830	-0.052	-0.052	0.000	0.000	0.000	0.000
325	A	324	GLU	-1	-0.793	-0.861	38.401	-0.070	-0.070	0.000	0.000	0.000	0.000
326	A	325	ILE	0	0.018	0.009	42.719	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	326	ARG	1	0.833	0.901	44.600	0.052	0.052	0.000	0.000	0.000	0.000
328	A	327	ASN	0	0.005	0.004	44.063	0.002	0.002	0.000	0.000	0.000	0.000
329	A	328	LEU	0	0.014	0.024	41.196	0.000	0.000	0.000	0.000	0.000	0.000
330	A	329	LEU	0	0.016	0.011	44.057	0.000	0.000	0.000	0.000	0.000	0.000
331	A	330	GLN	0	-0.014	-0.007	47.489	0.001	0.001	0.000	0.000	0.000	0.000
332	A	331	THR	0	-0.050	-0.029	43.334	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	332	ALA	0	0.005	0.000	45.889	0.000	0.000	0.000	0.000	0.000	0.000
334	A	333	LYS	1	0.874	0.921	46.842	0.040	0.040	0.000	0.000	0.000	0.000
335	A	334	GLU	-1	-0.838	-0.883	47.379	-0.060	-0.060	0.000	0.000	0.000	0.000
336	A	335	VAL	0	-0.064	-0.005	44.676	0.000	0.000	0.000	0.000	0.000	0.000
337	A	336	PHE	0	-0.041	-0.048	44.120	0.000	0.000	0.000	0.000	0.000	0.000
338	A	337	GLU	-1	-0.906	-0.937	49.823	-0.040	-0.040	0.000	0.000	0.000	0.000
339	A	338	ASN	0	-0.070	-0.051	53.390	0.003	0.003	0.000	0.000	0.000	0.000
340	A	339	GLU	-1	-0.762	-0.830	49.821	-0.044	-0.044	0.000	0.000	0.000	0.000
341	A	340	LYS	1	0.849	0.928	51.771	0.032	0.032	0.000	0.000	0.000	0.000
342	A	341	ILE	0	-0.010	-0.022	47.474	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	342	VAL	0	-0.016	-0.004	47.450	0.002	0.002	0.000	0.000	0.000	0.000
344	A	343	VAL	0	0.012	-0.004	44.812	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	344	ILE	0	-0.001	0.014	42.476	0.003	0.003	0.000	0.000	0.000	0.000
346	A	345	PHE	0	0.036	0.000	41.651	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	346	GLN	0	-0.001	0.012	37.173	0.001	0.001	0.000	0.000	0.000	0.000
348	A	347	PRO	0	-0.005	0.005	39.938	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	348	HIS	0	-0.002	-0.023	34.406	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	349	ARG	1	0.819	0.918	31.754	0.043	0.043	0.000	0.000	0.000	0.000
351	A	358	GLY	0	0.062	0.024	51.774	0.000	0.000	0.000	0.000	0.000	0.000
352	A	359	ASN	0	0.013	-0.013	49.907	0.001	0.001	0.000	0.000	0.000	0.000
353	A	360	PHE	0	0.051	0.023	43.643	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	361	ALA	0	0.036	0.025	48.904	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	362	LYS	1	0.869	0.924	51.963	0.030	0.030	0.000	0.000	0.000	0.000
356	A	363	ALA	0	-0.042	-0.008	48.198	0.000	0.000	0.000	0.000	0.000	0.000
357	A	364	LEU	0	0.014	-0.007	46.511	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	365	GLN	0	0.030	0.020	50.232	0.001	0.001	0.000	0.000	0.000	0.000
359	A	366	LEU	0	-0.011	0.003	51.155	0.001	0.001	0.000	0.000	0.000	0.000
360	A	367	ALA	0	-0.018	0.011	49.783	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	368	ASP	-1	-0.788	-0.869	51.579	-0.034	-0.034	0.000	0.000	0.000	0.000
362	A	369	GLU	-1	-0.853	-0.912	51.549	-0.025	-0.025	0.000	0.000	0.000	0.000
363	A	370	VAL	0	0.000	0.002	48.249	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	371	VAL	0	-0.008	-0.003	46.507	0.003	0.003	0.000	0.000	0.000	0.000
365	A	372	VAL	0	-0.012	0.005	45.888	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	373	THR	0	0.015	-0.004	41.088	0.002	0.002	0.000	0.000	0.000	0.000
367	A	374	GLU	-1	-0.750	-0.880	42.887	-0.019	-0.019	0.000	0.000	0.000	0.000
368	A	375	VAL	0	-0.033	-0.024	40.699	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	376	TYR	0	0.020	0.024	30.698	0.001	0.001	0.000	0.000	0.000	0.000
370	A	377	ASP	-1	-0.844	-0.905	34.099	-0.030	-0.030	0.000	0.000	0.000	0.000
371	A	387	SER	0	-0.026	-0.023	45.242	0.000	0.000	0.000	0.000	0.000	0.000
372	A	388	GLY	0	0.028	0.001	45.984	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	389	LYS	1	0.813	0.905	46.869	0.013	0.013	0.000	0.000	0.000	0.000
374	A	390	MET	0	0.070	0.040	50.339	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	391	ILE	0	-0.032	0.000	46.468	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	392	TRP	0	-0.005	-0.004	50.556	0.000	0.000	0.000	0.000	0.000	0.000
377	A	393	ASP	-1	-0.850	-0.941	52.312	-0.018	-0.018	0.000	0.000	0.000	0.000
378	A	394	SER	0	-0.071	-0.041	53.195	0.000	0.000	0.000	0.000	0.000	0.000
379	A	395	LEU	0	0.009	-0.012	50.774	0.000	0.000	0.000	0.000	0.000	0.000
380	A	396	LYS	1	0.877	0.960	55.075	0.020	0.020	0.000	0.000	0.000	0.000
381	A	397	SER	0	-0.059	-0.037	58.052	0.001	0.001	0.000	0.000	0.000	0.000
382	A	398	LEU	0	-0.108	-0.057	55.581	0.000	0.000	0.000	0.000	0.000	0.000
383	A	399	GLY	0	-0.020	0.008	59.277	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	400	LYS	1	0.818	0.910	55.706	0.028	0.028	0.000	0.000	0.000	0.000
385	A	401	GLU	-1	-0.866	-0.924	56.378	-0.024	-0.024	0.000	0.000	0.000	0.000
386	A	402	ALA	0	0.026	0.010	52.424	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	403	TYR	0	-0.071	-0.057	50.732	0.003	0.003	0.000	0.000	0.000	0.000
388	A	404	PHE	0	-0.007	-0.010	46.853	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	405	VAL	0	0.012	0.008	45.261	0.002	0.002	0.000	0.000	0.000	0.000
390	A	406	GLU	-1	-0.813	-0.897	44.935	-0.011	-0.011	0.000	0.000	0.000	0.000
391	A	407	LYS	1	0.840	0.910	42.879	0.006	0.006	0.000	0.000	0.000	0.000
392	A	408	LEU	0	0.068	0.042	36.742	0.000	0.000	0.000	0.000	0.000	0.000
393	A	409	PRO	0	0.043	0.015	38.586	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	410	GLU	-1	-0.834	-0.901	40.564	-0.010	-0.010	0.000	0.000	0.000	0.000
395	A	411	LEU	0	-0.032	-0.002	40.606	0.000	0.000	0.000	0.000	0.000	0.000
396	A	412	GLU	-1	-0.748	-0.837	39.473	-0.028	-0.028	0.000	0.000	0.000	0.000
397	A	413	LYS	1	0.767	0.863	42.827	0.012	0.012	0.000	0.000	0.000	0.000
398	A	414	VAL	0	-0.014	-0.010	45.955	0.000	0.000	0.000	0.000	0.000	0.000
399	A	415	ILE	0	-0.020	0.023	43.958	0.000	0.000	0.000	0.000	0.000	0.000
400	A	416	SER	0	0.027	0.017	48.155	0.001	0.001	0.000	0.000	0.000	0.000
401	A	417	VAL	0	0.001	-0.009	47.264	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	418	SER	0	-0.019	-0.015	49.848	0.001	0.001	0.000	0.000	0.000	0.000
403	A	419	GLU	-1	-0.864	-0.948	50.735	-0.033	-0.033	0.000	0.000	0.000	0.000
404	A	420	ASN	0	-0.025	0.026	51.815	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	421	THR	0	-0.014	-0.008	48.380	0.001	0.001	0.000	0.000	0.000	0.000
406	A	422	VAL	0	-0.003	-0.001	44.671	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	423	PHE	0	0.007	-0.004	43.629	0.002	0.002	0.000	0.000	0.000	0.000
408	A	424	LEU	0	0.016	0.008	42.096	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	425	PHE	0	0.014	0.002	38.510	0.005	0.005	0.000	0.000	0.000	0.000
410	A	426	VAL	0	-0.021	-0.009	38.564	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	427	GLY	0	0.063	0.021	37.740	0.006	0.006	0.000	0.000	0.000	0.000
412	A	428	ALA	0	-0.029	-0.012	32.925	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	429	GLY	0	0.006	0.005	32.414	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	430	ASP	-1	-0.853	-0.945	32.906	-0.035	-0.035	0.000	0.000	0.000	0.000
415	A	431	ILE	0	-0.012	0.006	33.946	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	432	ILE	0	0.006	0.015	30.740	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	433	TYR	0	-0.026	-0.028	27.565	-0.007	-0.007	0.000	0.000	0.000	0.000
418	A	434	SER	0	-0.028	-0.030	33.604	0.002	0.002	0.000	0.000	0.000	0.000
419	A	435	SER	0	-0.027	-0.035	35.833	0.003	0.003	0.000	0.000	0.000	0.000
420	A	436	ARG	1	0.923	0.964	27.951	0.089	0.089	0.000	0.000	0.000	0.000
421	A	437	ARG	1	0.929	0.942	34.556	0.031	0.031	0.000	0.000	0.000	0.000
422	A	438	PHE	0	-0.042	-0.014	37.290	0.004	0.004	0.000	0.000	0.000	0.000
423	A	439	VAL	0	0.013	0.013	37.157	0.002	0.002	0.000	0.000	0.000	0.000
424	A	440	GLU	-1	-0.900	-0.953	34.639	-0.042	-0.042	0.000	0.000	0.000	0.000
425	A	441	ARG	1	0.822	0.913	38.498	0.029	0.029	0.000	0.000	0.000	0.000
426	A	442	TYR	0	-0.056	-0.054	42.013	0.003	0.003	0.000	0.000	0.000	0.000
427	A	443	GLN	0	-0.008	-0.013	37.030	0.002	0.002	0.000	0.000	0.000	0.000
428	A	444	SER	0	-0.073	-0.049	41.293	0.002	0.002	0.000	0.000	0.000	0.000
429	A	445	SER	0	-0.063	-0.021	42.907	0.003	0.003	0.000	0.000	0.000	0.000
430	A	446	LYS	1	0.731	0.846	44.727	0.040	0.040	0.000	0.000	0.000	0.000

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