FMO DATABASE

FMODB ID: 167MZ

Calculation Name: 5HXK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HXK

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SIU9

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	404
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6576504.702351
FMO2-HF: Nuclear repulsion	6424081.199966
FMO2-HF: Total energy	-152423.502385
FMO2-MP2: Total energy	-152875.094365

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.
-15.282	-5.607	4.795	-4.604	-9.864	-0.013

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 : -0.006 / q_NPA : -0.005

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2	SER	0	-0.013	-0.026	3.861	-0.622	1.036	-0.022	-0.765	-0.870	0.002
4	A	3	ARG	1	0.802	0.901	6.453	-1.167	-1.167	0.000	0.000	0.000	0.000
5	A	4	VAL	0	0.006	-0.020	9.849	-0.138	-0.138	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.800	-0.882	13.082	0.738	0.738	0.000	0.000	0.000	0.000
7	A	6	ARG	1	0.947	0.974	16.785	-0.243	-0.243	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.008	0.007	19.874	0.023	0.023	0.000	0.000	0.000	0.000
9	A	8	PRO	0	-0.010	-0.026	22.409	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	9	ASN	0	0.023	0.013	24.912	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	10	GLY	0	-0.002	-0.013	25.007	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.008	0.017	20.094	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.008	-0.001	16.161	0.052	0.052	0.000	0.000	0.000	0.000
14	A	13	VAL	0	0.003	0.001	15.925	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	14	ALA	0	0.012	-0.004	10.780	0.055	0.055	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.017	-0.003	8.533	-0.146	-0.146	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.753	-0.825	3.042	-3.073	-1.612	0.308	-0.653	-1.116	-0.007
18	A	17	GLU	-1	-0.845	-0.919	5.609	2.597	2.597	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.731	0.830	2.559	3.400	7.169	4.150	-1.926	-5.994	0.006
20	A	19	ASP	-1	-0.920	-0.951	4.065	-0.486	-0.405	-0.001	-0.019	-0.061	0.000
21	A	20	PHE	0	0.002	-0.005	5.876	-1.241	-1.241	0.000	0.000	0.000	0.000
22	A	21	PRO	0	0.005	0.017	8.005	0.327	0.327	0.000	0.000	0.000	0.000
23	A	22	GLY	0	-0.003	-0.026	11.081	-0.121	-0.121	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.035	-0.004	10.814	0.151	0.151	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.003	-0.010	12.214	-0.158	-0.158	0.000	0.000	0.000	0.000
26	A	25	PHE	0	-0.013	-0.004	12.373	0.131	0.131	0.000	0.000	0.000	0.000
27	A	26	GLN	0	0.006	0.001	14.276	-0.059	-0.059	0.000	0.000	0.000	0.000
28	A	27	LEU	0	0.002	0.010	15.855	0.062	0.062	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.034	-0.015	18.074	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	29	VAL	0	0.057	0.020	20.831	0.039	0.039	0.000	0.000	0.000	0.000
31	A	30	PRO	0	0.023	0.030	24.341	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	31	ALA	0	0.016	0.013	26.524	0.006	0.006	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.029	0.013	28.512	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.035	0.020	29.943	0.012	0.012	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.029	-0.015	29.365	0.010	0.010	0.000	0.000	0.000	0.000
36	A	35	ASN	0	0.001	-0.022	30.233	0.002	0.002	0.000	0.000	0.000	0.000
37	A	36	ASP	-1	-0.753	-0.858	33.752	-0.096	-0.096	0.000	0.000	0.000	0.000
38	A	37	PRO	0	-0.020	-0.016	35.804	0.001	0.001	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.863	-0.938	39.323	-0.085	-0.085	0.000	0.000	0.000	0.000
40	A	39	GLY	0	-0.011	0.011	41.941	0.005	0.005	0.000	0.000	0.000	0.000
41	A	40	MET	0	-0.109	-0.056	40.140	0.005	0.005	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.814	-0.903	37.700	-0.099	-0.099	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.058	0.016	35.671	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.065	-0.014	35.861	0.000	0.000	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.033	0.017	30.655	0.005	0.005	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.005	-0.005	31.857	0.000	0.000	0.000	0.000	0.000	0.000
47	A	46	LEU	0	-0.042	-0.027	32.924	0.002	0.002	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.016	-0.012	32.916	0.007	0.007	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.812	-0.869	27.982	-0.137	-0.137	0.000	0.000	0.000	0.000
50	A	49	GLY	0	0.038	0.015	30.875	0.005	0.005	0.000	0.000	0.000	0.000
51	A	50	TRP	0	-0.076	-0.068	33.174	0.006	0.006	0.000	0.000	0.000	0.000
52	A	51	LEU	0	0.043	0.024	28.914	0.011	0.011	0.000	0.000	0.000	0.000
53	A	52	TRP	0	-0.051	-0.034	25.840	0.021	0.021	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.830	0.918	32.532	0.082	0.082	0.000	0.000	0.000	0.000
55	A	54	GLY	0	-0.006	-0.011	34.694	0.004	0.004	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.018	0.020	31.832	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	56	GLY	0	0.037	0.029	33.817	0.006	0.006	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.894	-0.942	35.702	0.044	0.044	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.048	-0.007	32.219	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.819	-0.921	36.335	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.034	0.010	35.377	0.000	0.000	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.877	0.940	34.629	0.051	0.051	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.020	-0.015	34.867	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	63	LEU	0	0.006	0.010	29.835	0.004	0.004	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.012	-0.001	30.514	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	65	GLN	0	0.059	0.020	29.907	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	66	ALA	0	0.010	0.021	30.226	0.001	0.001	0.000	0.000	0.000	0.000
68	A	67	LEU	0	0.033	0.012	24.744	0.007	0.007	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.857	-0.905	25.483	-0.136	-0.136	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.047	-0.016	26.734	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.033	-0.006	23.851	0.009	0.009	0.000	0.000	0.000	0.000
72	A	71	GLY	0	0.006	0.004	22.625	0.004	0.004	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.038	-0.020	20.806	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.901	0.958	19.222	0.240	0.240	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.815	0.871	19.833	0.107	0.107	0.000	0.000	0.000	0.000
76	A	75	SER	0	-0.041	-0.018	21.276	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.035	-0.039	22.200	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.034	0.026	24.545	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.011	0.007	25.878	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.041	0.016	26.301	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.049	-0.020	27.344	0.019	0.019	0.000	0.000	0.000	0.000
82	A	81	GLU	-1	-0.804	-0.893	25.076	-0.222	-0.222	0.000	0.000	0.000	0.000
83	A	82	TYR	0	-0.028	0.002	21.388	0.003	0.003	0.000	0.000	0.000	0.000
84	A	83	THR	0	-0.023	-0.018	25.660	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	84	ALA	0	-0.035	-0.011	20.842	0.013	0.013	0.000	0.000	0.000	0.000
86	A	85	PHE	0	-0.002	-0.018	20.853	0.000	0.000	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.018	0.014	17.624	0.018	0.018	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.004	-0.004	17.423	0.010	0.010	0.000	0.000	0.000	0.000
89	A	88	ALA	0	-0.017	-0.015	15.398	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	89	PHE	0	-0.023	-0.007	15.966	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	90	LEU	0	0.043	0.029	15.451	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	91	PRO	0	0.041	0.012	13.410	0.009	0.009	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.912	-0.964	16.179	0.282	0.282	0.000	0.000	0.000	0.000
94	A	93	VAL	0	-0.018	-0.002	19.640	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.034	-0.005	15.836	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.766	-0.884	19.507	0.402	0.402	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.766	-0.833	21.961	0.101	0.101	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.007	-0.006	20.679	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	98	PHE	0	0.031	-0.001	15.989	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.837	0.888	21.970	-0.138	-0.138	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.035	-0.018	25.665	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	101	TYR	0	0.024	-0.002	22.683	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	102	ALA	0	0.029	0.023	24.741	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	103	LEU	0	-0.027	-0.001	26.011	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.037	-0.018	26.031	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	105	LEU	0	0.011	0.017	23.632	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	106	THR	0	-0.036	-0.009	28.290	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.886	0.943	30.887	-0.064	-0.064	0.000	0.000	0.000	0.000
109	A	108	PRO	0	0.045	0.040	32.041	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	109	ARG	1	0.793	0.871	34.119	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.034	-0.006	34.844	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	PRO	0	0.028	0.029	38.406	0.001	0.001	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.765	-0.905	41.715	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.934	-0.955	44.294	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	114	GLY	0	-0.045	-0.019	40.702	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	115	LEU	0	0.002	0.005	39.758	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.751	-0.849	41.166	-0.070	-0.070	0.000	0.000	0.000	0.000
118	A	117	ALA	0	-0.020	-0.007	40.760	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	118	VAL	0	-0.045	-0.014	36.057	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.756	0.826	38.564	0.058	0.058	0.000	0.000	0.000	0.000
121	A	120	SER	0	-0.021	-0.005	41.006	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	121	VAL	0	0.012	0.001	35.604	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	122	ALA	0	0.020	0.009	36.634	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	123	LEU	0	-0.022	-0.012	37.634	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	124	GLN	0	-0.006	-0.002	39.247	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	125	ALA	0	-0.003	0.004	34.423	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.011	0.004	36.293	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	127	LEU	0	0.003	0.009	37.864	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	128	SER	0	-0.033	-0.025	36.186	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.021	-0.006	34.432	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.774	-0.885	37.153	-0.160	-0.160	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.920	-0.945	38.856	-0.169	-0.169	0.000	0.000	0.000	0.000
133	A	132	GLN	0	-0.064	-0.034	32.994	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	133	PRO	0	0.032	0.007	35.922	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	134	ALA	0	0.028	0.021	33.152	0.004	0.004	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.915	0.950	30.124	0.255	0.255	0.000	0.000	0.000	0.000
137	A	136	LYS	1	0.820	0.925	33.301	0.163	0.163	0.000	0.000	0.000	0.000
138	A	137	LEU	0	-0.018	-0.009	36.623	0.008	0.008	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.018	0.001	30.353	0.006	0.006	0.000	0.000	0.000	0.000
140	A	139	SER	0	-0.052	-0.044	33.573	0.005	0.005	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.842	-0.929	34.402	-0.140	-0.140	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.019	0.000	33.944	0.011	0.011	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.922	0.959	27.362	0.263	0.263	0.000	0.000	0.000	0.000
144	A	143	ARG	1	0.807	0.892	34.584	0.140	0.140	0.000	0.000	0.000	0.000
145	A	144	LYS	1	0.833	0.925	37.701	0.162	0.162	0.000	0.000	0.000	0.000
146	A	145	VAL	0	0.001	0.025	33.808	0.007	0.007	0.000	0.000	0.000	0.000
147	A	146	PHE	0	0.008	0.003	31.260	0.004	0.004	0.000	0.000	0.000	0.000
148	A	147	ARG	1	0.812	0.901	37.047	0.104	0.104	0.000	0.000	0.000	0.000
149	A	148	SER	0	0.015	-0.008	34.782	0.003	0.003	0.000	0.000	0.000	0.000
150	A	149	PRO	0	0.016	-0.005	34.799	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	150	HIS	0	0.065	0.057	30.235	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	151	GLY	0	0.017	0.026	32.750	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.713	0.834	34.816	0.100	0.100	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.798	-0.868	33.102	-0.223	-0.223	0.000	0.000	0.000	0.000
155	A	154	PRO	0	-0.034	-0.028	29.551	0.012	0.012	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.030	-0.015	31.913	0.009	0.009	0.000	0.000	0.000	0.000
157	A	156	GLY	0	0.012	-0.001	34.297	0.011	0.011	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.817	0.879	37.045	0.105	0.105	0.000	0.000	0.000	0.000
159	A	158	GLU	-1	-0.818	-0.887	40.784	-0.100	-0.100	0.000	0.000	0.000	0.000
160	A	159	GLU	-1	-0.778	-0.882	43.393	-0.094	-0.094	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.026	0.027	42.148	0.006	0.006	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.013	-0.012	37.854	0.007	0.007	0.000	0.000	0.000	0.000
163	A	162	LYS	1	0.811	0.895	41.846	0.097	0.097	0.000	0.000	0.000	0.000
164	A	163	GLY	0	0.009	0.018	45.444	0.005	0.005	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.003	-0.002	41.308	0.007	0.007	0.000	0.000	0.000	0.000
166	A	165	ARG	1	0.976	0.988	43.391	0.040	0.040	0.000	0.000	0.000	0.000
167	A	166	ALA	0	0.088	0.041	42.649	0.001	0.001	0.000	0.000	0.000	0.000
168	A	167	GLU	-1	-0.776	-0.874	42.179	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	168	ALA	0	-0.039	-0.017	42.903	0.004	0.004	0.000	0.000	0.000	0.000
170	A	169	LEU	0	0.035	0.026	37.810	0.000	0.000	0.000	0.000	0.000	0.000
171	A	170	LYS	1	0.833	0.906	38.083	0.020	0.020	0.000	0.000	0.000	0.000
172	A	171	ALA	0	-0.049	-0.038	38.597	0.006	0.006	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.782	-0.862	35.752	-0.048	-0.048	0.000	0.000	0.000	0.000
174	A	173	TYR	0	-0.011	-0.033	31.439	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	ARG	1	0.803	0.878	33.724	0.003	0.003	0.000	0.000	0.000	0.000
176	A	175	ARG	1	0.836	0.927	35.296	0.035	0.035	0.000	0.000	0.000	0.000
177	A	176	ARG	1	0.765	0.851	31.355	0.077	0.077	0.000	0.000	0.000	0.000
178	A	177	TYR	0	0.017	0.010	27.882	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	178	THR	0	-0.019	-0.009	28.019	0.020	0.020	0.000	0.000	0.000	0.000
180	A	179	PRO	0	-0.009	0.001	25.063	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	180	LYS	1	0.850	0.934	24.346	-0.078	-0.078	0.000	0.000	0.000	0.000
182	A	181	GLY	0	0.072	0.032	23.784	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	182	ALA	0	-0.065	-0.009	22.519	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	183	ILE	0	-0.025	-0.018	16.274	0.029	0.029	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.016	0.005	15.557	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	185	ALA	0	-0.015	-0.007	11.273	0.068	0.068	0.000	0.000	0.000	0.000
187	A	186	VAL	0	0.016	0.000	11.120	-0.132	-0.132	0.000	0.000	0.000	0.000
188	A	187	ALA	0	0.021	0.001	7.052	0.150	0.150	0.000	0.000	0.000	0.000
189	A	188	GLY	0	0.006	0.001	7.803	-0.508	-0.508	0.000	0.000	0.000	0.000
190	A	189	GLY	0	0.071	0.052	8.576	0.719	0.719	0.000	0.000	0.000	0.000
191	A	190	VAL	0	-0.071	-0.051	9.965	-0.270	-0.270	0.000	0.000	0.000	0.000
192	A	191	SER	0	0.050	0.035	10.028	0.230	0.230	0.000	0.000	0.000	0.000
193	A	192	TRP	0	-0.029	-0.028	10.985	-0.288	-0.288	0.000	0.000	0.000	0.000
194	A	193	GLU	-1	-0.832	-0.916	12.558	1.081	1.081	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.836	0.906	15.160	-0.707	-0.707	0.000	0.000	0.000	0.000
196	A	195	LEU	0	0.018	0.016	12.977	-0.121	-0.121	0.000	0.000	0.000	0.000
197	A	196	ARG	1	0.823	0.895	15.872	-0.644	-0.644	0.000	0.000	0.000	0.000
198	A	197	ALA	0	-0.002	0.006	17.960	-0.069	-0.069	0.000	0.000	0.000	0.000
199	A	198	ALA	0	-0.005	-0.001	18.537	-0.064	-0.064	0.000	0.000	0.000	0.000
200	A	199	LEU	0	-0.026	-0.016	16.811	-0.062	-0.062	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-0.930	-0.960	20.980	0.215	0.215	0.000	0.000	0.000	0.000
202	A	201	PRO	0	0.022	0.004	23.862	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	202	PHE	0	-0.030	-0.026	21.730	-0.029	-0.029	0.000	0.000	0.000	0.000
204	A	203	LEU	0	-0.056	-0.031	23.556	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	204	ALA	0	-0.007	0.006	26.441	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	205	TRP	0	-0.054	-0.025	23.201	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	206	GLU	-1	-0.911	-0.964	28.694	0.124	0.124	0.000	0.000	0.000	0.000
208	A	207	GLY	0	0.009	-0.006	30.831	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.910	-0.952	31.354	0.065	0.065	0.000	0.000	0.000	0.000
210	A	209	GLU	-1	-0.867	-0.931	27.617	0.032	0.032	0.000	0.000	0.000	0.000
211	A	210	ALA	0	-0.007	-0.004	27.427	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.038	-0.014	29.428	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	212	TYR	0	-0.003	-0.021	28.208	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	213	PRO	0	-0.021	0.001	31.111	0.006	0.006	0.000	0.000	0.000	0.000
215	A	214	ALA	0	0.034	0.003	32.350	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	215	PRO	0	-0.047	-0.020	30.543	0.002	0.002	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-0.865	-0.928	33.549	-0.089	-0.089	0.000	0.000	0.000	0.000
218	A	217	LEU	0	0.009	0.009	34.026	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	218	SER	0	-0.043	-0.039	37.681	0.010	0.010	0.000	0.000	0.000	0.000
220	A	219	GLU	-1	-0.814	-0.900	40.662	-0.108	-0.108	0.000	0.000	0.000	0.000
221	A	220	PRO	0	0.007	0.013	39.718	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	221	HIS	0	-0.082	-0.043	41.696	0.006	0.006	0.000	0.000	0.000	0.000
223	A	222	ARG	1	0.860	0.912	42.210	0.126	0.126	0.000	0.000	0.000	0.000
224	A	223	PHE	0	-0.005	0.002	39.016	0.007	0.007	0.000	0.000	0.000	0.000
225	A	224	VAL	0	-0.002	-0.002	43.688	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	225	LEU	0	-0.015	-0.006	40.923	0.006	0.006	0.000	0.000	0.000	0.000
227	A	226	ARG	1	0.838	0.888	44.806	0.115	0.115	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.835	0.896	43.449	0.148	0.148	0.000	0.000	0.000	0.000
229	A	228	PRO	0	0.021	0.023	46.601	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	229	THR	0	-0.010	-0.017	41.984	0.000	0.000	0.000	0.000	0.000	0.000
231	A	230	ALA	0	-0.011	-0.013	43.456	0.001	0.001	0.000	0.000	0.000	0.000
232	A	231	GLN	0	-0.034	-0.018	38.193	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	232	VAL	0	-0.017	0.013	41.947	0.002	0.002	0.000	0.000	0.000	0.000
234	A	233	GLN	0	-0.026	-0.004	36.938	-0.025	-0.025	0.000	0.000	0.000	0.000
235	A	234	ILE	0	0.011	-0.005	37.487	0.014	0.014	0.000	0.000	0.000	0.000
236	A	235	GLY	0	0.018	0.002	35.264	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	236	LEU	0	-0.021	0.005	34.641	0.017	0.017	0.000	0.000	0.000	0.000
238	A	237	ALA	0	0.008	-0.005	33.042	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	238	TYR	0	-0.009	-0.017	32.157	0.014	0.014	0.000	0.000	0.000	0.000
240	A	239	PRO	0	0.038	0.011	31.749	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	240	ASP	-1	-0.828	-0.897	26.363	-0.338	-0.338	0.000	0.000	0.000	0.000
242	A	241	VAL	0	0.020	0.029	24.701	0.014	0.014	0.000	0.000	0.000	0.000
243	A	242	GLY	0	0.034	-0.004	23.276	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	243	PRO	0	-0.074	-0.053	18.222	0.001	0.001	0.000	0.000	0.000	0.000
245	A	244	GLU	-1	-0.856	-0.926	20.180	-0.189	-0.189	0.000	0.000	0.000	0.000
246	A	245	ASP	-1	-0.799	-0.898	22.433	-0.201	-0.201	0.000	0.000	0.000	0.000
247	A	246	PRO	0	-0.044	-0.023	22.202	-0.035	-0.035	0.000	0.000	0.000	0.000
248	A	247	GLY	0	0.018	0.015	22.706	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	248	PHE	0	-0.010	-0.001	16.398	-0.060	-0.060	0.000	0.000	0.000	0.000
250	A	249	TYR	0	0.033	-0.002	14.913	-0.079	-0.079	0.000	0.000	0.000	0.000
251	A	250	ALA	0	0.048	0.029	19.927	-0.031	-0.031	0.000	0.000	0.000	0.000
252	A	251	ALA	0	0.045	0.025	23.365	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	252	ARG	1	0.926	0.967	13.325	0.991	0.991	0.000	0.000	0.000	0.000
254	A	253	LEU	0	-0.011	-0.007	19.597	-0.031	-0.031	0.000	0.000	0.000	0.000
255	A	254	ALA	0	0.025	0.017	21.908	0.005	0.005	0.000	0.000	0.000	0.000
256	A	255	LEU	0	0.014	0.004	22.148	0.011	0.011	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.892	-0.948	19.205	-0.778	-0.778	0.000	0.000	0.000	0.000
258	A	257	VAL	0	-0.028	-0.013	22.730	0.009	0.009	0.000	0.000	0.000	0.000
259	A	258	LEU	0	-0.006	0.013	26.079	0.021	0.021	0.000	0.000	0.000	0.000
260	A	259	SER	0	-0.041	-0.049	25.890	0.034	0.034	0.000	0.000	0.000	0.000
261	A	260	GLY	0	0.046	0.045	22.458	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	261	GLY	0	-0.015	-0.005	22.123	-0.057	-0.057	0.000	0.000	0.000	0.000
263	A	262	MET	0	-0.029	-0.012	24.483	0.038	0.038	0.000	0.000	0.000	0.000
264	A	263	SER	0	0.008	0.025	26.624	0.020	0.020	0.000	0.000	0.000	0.000
265	A	264	SER	0	-0.012	0.000	26.152	0.011	0.011	0.000	0.000	0.000	0.000
266	A	265	ARG	1	0.839	0.890	28.222	0.311	0.311	0.000	0.000	0.000	0.000
267	A	266	LEU	0	0.048	0.019	29.775	0.018	0.018	0.000	0.000	0.000	0.000
268	A	267	PHE	0	0.000	-0.003	29.161	0.013	0.013	0.000	0.000	0.000	0.000
269	A	268	THR	0	-0.037	-0.035	31.278	0.014	0.014	0.000	0.000	0.000	0.000
270	A	269	GLU	-1	-0.811	-0.896	33.467	-0.225	-0.225	0.000	0.000	0.000	0.000
271	A	270	VAL	0	0.012	0.016	34.876	0.015	0.015	0.000	0.000	0.000	0.000
272	A	271	ARG	1	0.834	0.912	32.090	0.357	0.357	0.000	0.000	0.000	0.000
273	A	272	GLU	-1	-0.862	-0.931	33.788	-0.280	-0.280	0.000	0.000	0.000	0.000
274	A	273	LYS	1	0.811	0.899	35.727	0.282	0.282	0.000	0.000	0.000	0.000
275	A	274	ARG	1	0.813	0.885	38.814	0.227	0.227	0.000	0.000	0.000	0.000
276	A	275	GLY	0	-0.005	0.022	38.482	0.008	0.008	0.000	0.000	0.000	0.000
277	A	276	LEU	0	0.005	0.012	39.240	0.005	0.005	0.000	0.000	0.000	0.000
278	A	277	VAL	0	-0.014	0.011	34.854	0.009	0.009	0.000	0.000	0.000	0.000
279	A	278	TYR	0	0.014	0.014	30.493	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	279	ALA	0	-0.012	-0.013	31.803	-0.024	-0.024	0.000	0.000	0.000	0.000
281	A	280	VAL	0	0.031	0.004	31.227	0.022	0.022	0.000	0.000	0.000	0.000
282	A	281	SER	0	-0.051	-0.012	27.073	-0.029	-0.029	0.000	0.000	0.000	0.000
283	A	282	ALA	0	0.069	0.021	27.328	0.033	0.033	0.000	0.000	0.000	0.000
284	A	283	PHE	0	-0.018	-0.004	24.253	-0.039	-0.039	0.000	0.000	0.000	0.000
285	A	284	PRO	0	0.019	0.020	21.409	0.034	0.034	0.000	0.000	0.000	0.000
286	A	285	ALA	0	-0.012	-0.027	24.559	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	286	GLY	0	-0.009	0.011	26.100	0.028	0.028	0.000	0.000	0.000	0.000
288	A	287	VAL	0	-0.059	-0.027	26.050	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	288	LYS	1	0.852	0.923	21.705	0.140	0.140	0.000	0.000	0.000	0.000
290	A	289	GLY	0	0.000	0.007	25.556	0.022	0.022	0.000	0.000	0.000	0.000
291	A	290	GLN	0	-0.089	-0.054	27.757	0.024	0.024	0.000	0.000	0.000	0.000
292	A	291	GLY	0	0.037	0.034	26.701	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	292	LEU	0	0.006	-0.003	27.210	0.024	0.024	0.000	0.000	0.000	0.000
294	A	293	LEU	0	-0.004	0.027	26.773	-0.029	-0.029	0.000	0.000	0.000	0.000
295	A	294	MET	0	-0.033	-0.017	28.375	0.023	0.023	0.000	0.000	0.000	0.000
296	A	295	ALA	0	0.034	0.013	29.145	-0.027	-0.027	0.000	0.000	0.000	0.000
297	A	296	TYR	0	-0.052	-0.039	31.101	0.015	0.015	0.000	0.000	0.000	0.000
298	A	297	ALA	0	0.020	0.003	32.733	-0.015	-0.015	0.000	0.000	0.000	0.000
299	A	298	GLY	0	0.001	0.017	35.092	0.011	0.011	0.000	0.000	0.000	0.000
300	A	299	THR	0	-0.017	-0.027	37.256	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	300	THR	0	-0.009	-0.025	40.550	0.003	0.003	0.000	0.000	0.000	0.000
302	A	301	LYS	1	0.911	0.938	44.369	0.139	0.139	0.000	0.000	0.000	0.000
303	A	302	GLU	-1	-0.841	-0.897	46.604	-0.152	-0.152	0.000	0.000	0.000	0.000
304	A	303	ARG	1	0.887	0.948	41.527	0.206	0.206	0.000	0.000	0.000	0.000
305	A	304	ALA	0	-0.015	0.005	42.628	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	305	GLY	0	0.020	0.017	43.104	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	306	GLU	-1	-0.790	-0.903	42.918	-0.189	-0.189	0.000	0.000	0.000	0.000
308	A	307	THR	0	-0.037	-0.033	38.451	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	308	LEU	0	-0.015	-0.014	39.145	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	309	GLU	-1	-0.963	-0.968	40.138	-0.167	-0.167	0.000	0.000	0.000	0.000
311	A	310	VAL	0	0.019	-0.005	37.503	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	311	LEU	0	-0.040	-0.014	33.362	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	312	ARG	1	0.802	0.855	35.740	0.163	0.163	0.000	0.000	0.000	0.000
314	A	313	ALA	0	-0.013	-0.002	37.424	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	314	GLU	-1	-0.815	-0.908	33.979	-0.243	-0.243	0.000	0.000	0.000	0.000
316	A	315	VAL	0	-0.024	-0.007	31.829	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	316	GLU	-1	-0.757	-0.839	33.462	-0.188	-0.188	0.000	0.000	0.000	0.000
318	A	317	ARG	1	0.828	0.906	35.489	0.221	0.221	0.000	0.000	0.000	0.000
319	A	318	LEU	0	-0.034	-0.006	28.253	0.002	0.002	0.000	0.000	0.000	0.000
320	A	319	ALA	0	-0.001	-0.003	32.511	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	320	GLU	-1	-0.959	-0.981	34.681	-0.186	-0.186	0.000	0.000	0.000	0.000
322	A	321	GLY	0	-0.026	0.001	32.213	0.008	0.008	0.000	0.000	0.000	0.000
323	A	322	VAL	0	-0.032	-0.022	27.215	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	323	THR	0	-0.007	-0.037	30.558	0.008	0.008	0.000	0.000	0.000	0.000
325	A	324	GLU	-1	-0.880	-0.943	28.535	-0.283	-0.283	0.000	0.000	0.000	0.000
326	A	325	GLU	-1	-0.817	-0.885	27.122	-0.318	-0.318	0.000	0.000	0.000	0.000
327	A	326	GLU	-1	-0.839	-0.894	26.666	-0.358	-0.358	0.000	0.000	0.000	0.000
328	A	327	LEU	0	0.039	0.021	23.495	-0.043	-0.043	0.000	0.000	0.000	0.000
329	A	328	SER	0	-0.025	-0.025	22.678	-0.049	-0.049	0.000	0.000	0.000	0.000
330	A	329	ARG	1	0.825	0.906	21.850	0.364	0.364	0.000	0.000	0.000	0.000
331	A	330	ALA	0	0.015	0.008	21.109	-0.065	-0.065	0.000	0.000	0.000	0.000
332	A	331	LYS	1	0.828	0.910	18.411	0.391	0.391	0.000	0.000	0.000	0.000
333	A	332	VAL	0	-0.003	0.001	16.780	-0.119	-0.119	0.000	0.000	0.000	0.000
334	A	333	GLY	0	0.006	0.032	16.399	-0.134	-0.134	0.000	0.000	0.000	0.000
335	A	334	LEU	0	0.037	0.010	15.570	-0.154	-0.154	0.000	0.000	0.000	0.000
336	A	335	LYS	1	0.817	0.899	10.335	1.497	1.497	0.000	0.000	0.000	0.000
337	A	336	THR	0	-0.021	-0.024	11.395	-0.341	-0.341	0.000	0.000	0.000	0.000
338	A	337	ALA	0	-0.007	-0.009	12.029	-0.255	-0.255	0.000	0.000	0.000	0.000
339	A	338	LEU	0	-0.046	-0.027	9.285	-0.125	-0.125	0.000	0.000	0.000	0.000
340	A	339	VAL	0	0.011	0.006	7.132	-0.530	-0.530	0.000	0.000	0.000	0.000
341	A	340	MET	0	-0.008	-0.006	7.374	-0.845	-0.845	0.000	0.000	0.000	0.000
342	A	341	ALA	0	-0.027	-0.007	9.582	0.001	0.001	0.000	0.000	0.000	0.000
343	A	342	ASP	-1	-0.863	-0.904	2.840	-14.065	-11.823	0.363	-1.223	-1.382	-0.014
344	A	343	GLU	-1	-0.937	-0.957	4.670	-3.708	-3.615	-0.001	-0.002	-0.090	0.000
345	A	344	SER	0	0.002	0.003	5.667	0.372	0.372	0.000	0.000	0.000	0.000
346	A	345	ILE	0	0.050	0.010	6.694	0.111	0.111	0.000	0.000	0.000	0.000
347	A	346	ARG	1	0.950	0.981	8.433	1.143	1.143	0.000	0.000	0.000	0.000
348	A	347	SER	0	-0.008	-0.018	9.515	0.248	0.248	0.000	0.000	0.000	0.000
349	A	348	ARG	1	0.815	0.903	4.489	2.064	2.229	-0.001	-0.005	-0.158	0.000
350	A	349	ALA	0	0.059	0.021	8.382	0.233	0.233	0.000	0.000	0.000	0.000
351	A	350	ALA	0	0.008	-0.009	10.425	0.109	0.109	0.000	0.000	0.000	0.000
352	A	351	SER	0	-0.079	-0.044	10.100	0.115	0.115	0.000	0.000	0.000	0.000
353	A	352	MET	0	-0.039	0.001	7.533	0.028	0.028	0.000	0.000	0.000	0.000
354	A	353	ALA	0	0.047	0.023	10.733	0.105	0.105	0.000	0.000	0.000	0.000
355	A	354	ARG	1	0.924	0.945	13.398	0.860	0.860	0.000	0.000	0.000	0.000
356	A	355	ASP	-1	-0.767	-0.859	12.257	-0.661	-0.661	0.000	0.000	0.000	0.000
357	A	356	LEU	0	-0.034	-0.008	12.526	0.077	0.077	0.000	0.000	0.000	0.000
358	A	357	TYR	0	-0.033	-0.042	15.507	0.048	0.048	0.000	0.000	0.000	0.000
359	A	358	MET	0	-0.015	0.001	18.091	0.036	0.036	0.000	0.000	0.000	0.000
360	A	359	LEU	0	-0.016	-0.024	14.959	0.030	0.030	0.000	0.000	0.000	0.000
361	A	360	GLY	0	-0.011	0.013	18.114	0.038	0.038	0.000	0.000	0.000	0.000
362	A	361	ARG	1	0.758	0.844	11.632	0.297	0.297	0.000	0.000	0.000	0.000
363	A	362	VAL	0	0.029	0.017	7.839	-0.085	-0.085	0.000	0.000	0.000	0.000
364	A	363	ARG	1	0.787	0.881	10.148	0.753	0.753	0.000	0.000	0.000	0.000
365	A	364	SER	0	0.009	0.002	5.399	-0.269	-0.269	0.000	0.000	0.000	0.000
366	A	365	LEU	0	0.073	0.027	4.420	0.142	0.348	-0.001	-0.011	-0.193	0.000
367	A	366	SER	0	0.039	0.007	5.982	0.526	0.526	0.000	0.000	0.000	0.000
368	A	367	GLU	-1	-0.803	-0.869	7.969	-0.189	-0.189	0.000	0.000	0.000	0.000
369	A	368	ILE	0	-0.007	-0.002	9.715	0.152	0.152	0.000	0.000	0.000	0.000
370	A	369	GLU	-1	-0.805	-0.900	9.356	-1.973	-1.973	0.000	0.000	0.000	0.000
371	A	370	ALA	0	-0.004	0.003	11.861	0.136	0.136	0.000	0.000	0.000	0.000
372	A	371	ALA	0	-0.021	0.001	13.849	0.097	0.097	0.000	0.000	0.000	0.000
373	A	372	ILE	0	-0.011	-0.001	14.066	0.064	0.064	0.000	0.000	0.000	0.000
374	A	373	GLU	-1	-0.837	-0.916	16.104	-0.529	-0.529	0.000	0.000	0.000	0.000
375	A	374	GLY	0	-0.014	-0.008	17.543	0.068	0.068	0.000	0.000	0.000	0.000
376	A	375	THR	0	-0.072	-0.035	19.453	0.062	0.062	0.000	0.000	0.000	0.000
377	A	376	SER	0	-0.041	-0.049	21.654	-0.025	-0.025	0.000	0.000	0.000	0.000
378	A	377	LEU	0	0.046	0.015	25.073	-0.012	-0.012	0.000	0.000	0.000	0.000
379	A	378	GLU	-1	-0.838	-0.913	27.861	-0.219	-0.219	0.000	0.000	0.000	0.000
380	A	379	ALA	0	-0.013	0.005	25.691	0.011	0.011	0.000	0.000	0.000	0.000
381	A	380	VAL	0	0.020	0.011	24.769	0.004	0.004	0.000	0.000	0.000	0.000
382	A	381	ASN	0	0.049	0.018	27.421	0.000	0.000	0.000	0.000	0.000	0.000
383	A	382	ALA	0	-0.068	-0.027	30.596	0.017	0.017	0.000	0.000	0.000	0.000
384	A	383	PHE	0	0.019	0.003	27.620	0.010	0.010	0.000	0.000	0.000	0.000
385	A	384	LEU	0	0.001	-0.006	28.624	0.006	0.006	0.000	0.000	0.000	0.000
386	A	385	ARG	1	0.912	0.960	31.516	0.180	0.180	0.000	0.000	0.000	0.000
387	A	386	ALA	0	-0.045	-0.013	32.373	0.013	0.013	0.000	0.000	0.000	0.000
388	A	387	HIS	0	-0.055	-0.015	30.779	0.014	0.014	0.000	0.000	0.000	0.000
389	A	388	PRO	0	-0.013	0.003	32.347	-0.017	-0.017	0.000	0.000	0.000	0.000
390	A	389	TYR	0	-0.043	-0.046	27.781	0.007	0.007	0.000	0.000	0.000	0.000
391	A	390	ARG	1	0.827	0.893	34.379	0.189	0.189	0.000	0.000	0.000	0.000
392	A	391	ASP	-1	-0.863	-0.930	37.639	-0.151	-0.151	0.000	0.000	0.000	0.000
393	A	392	PRO	0	0.001	0.024	36.544	0.003	0.003	0.000	0.000	0.000	0.000
394	A	393	TRP	0	-0.035	-0.020	35.474	0.003	0.003	0.000	0.000	0.000	0.000
395	A	394	VAL	0	-0.021	-0.024	37.966	-0.013	-0.013	0.000	0.000	0.000	0.000
396	A	395	GLY	0	0.044	0.011	39.194	0.010	0.010	0.000	0.000	0.000	0.000
397	A	396	LEU	0	-0.021	-0.010	39.779	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	397	LEU	0	0.003	0.002	39.513	0.007	0.007	0.000	0.000	0.000	0.000
399	A	398	GLY	0	0.034	0.022	42.079	-0.010	-0.010	0.000	0.000	0.000	0.000
400	A	399	GLU	-1	-0.932	-0.977	44.825	-0.127	-0.127	0.000	0.000	0.000	0.000
401	A	400	VAL	0	0.002	-0.007	45.195	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	401	GLU	-1	-0.809	-0.868	48.614	-0.112	-0.112	0.000	0.000	0.000	0.000
403	A	402	ASP	-1	-0.808	-0.914	48.570	-0.130	-0.130	0.000	0.000	0.000	0.000
404	A	403	VAL	0	-0.034	0.008	51.277	0.004	0.004	0.000	0.000	0.000	0.000

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