FMO DATABASE

FMODB ID: YNZ42

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	404
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6556632.701419
FMO2-HF: Nuclear repulsion	6404210.873473
FMO2-HF: Total energy	-152421.827946
FMO2-MP2: Total energy	-152873.397487

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.
-13.672	-4.037	2.555	-4.156	-8.032	-0.004

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 : 0.007 / 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	0.022	-0.003	3.791	-1.559	0.469	-0.034	-0.935	-1.058	0.005
4	A	3	ARG	1	0.919	0.980	6.345	-0.879	-0.879	0.000	0.000	0.000	0.000
5	A	4	VAL	0	-0.006	-0.018	9.904	-0.173	-0.173	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.943	-0.965	12.816	0.624	0.624	0.000	0.000	0.000	0.000
7	A	6	ARG	1	0.935	0.982	16.405	-0.203	-0.203	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.011	-0.005	19.325	0.045	0.045	0.000	0.000	0.000	0.000
9	A	8	PRO	0	0.006	-0.011	21.794	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	9	ASN	0	0.020	0.018	24.258	0.000	0.000	0.000	0.000	0.000	0.000
11	A	10	GLY	0	-0.043	-0.033	24.093	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.003	0.017	19.621	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.013	-0.001	15.850	0.054	0.054	0.000	0.000	0.000	0.000
14	A	13	VAL	0	0.003	-0.001	14.733	-0.060	-0.060	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.007	-0.009	10.291	0.080	0.080	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.035	-0.009	8.274	-0.188	-0.188	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.813	-0.915	2.956	-6.872	-4.685	0.630	-1.002	-1.815	-0.008
18	A	17	GLU	-1	-0.890	-0.952	5.490	2.207	2.207	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.768	0.861	2.695	6.792	10.250	1.920	-1.336	-4.041	0.005
20	A	19	ASP	-1	-0.923	-0.943	3.302	-0.276	0.002	0.007	-0.068	-0.217	0.001
21	A	20	PHE	0	-0.006	-0.014	5.329	-1.043	-1.003	-0.001	0.000	-0.039	0.000
22	A	21	PRO	0	0.021	0.033	7.648	0.361	0.361	0.000	0.000	0.000	0.000
23	A	22	GLY	0	-0.007	-0.034	10.497	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.019	0.000	10.448	0.035	0.035	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.008	-0.009	11.680	-0.070	-0.070	0.000	0.000	0.000	0.000
26	A	25	PHE	0	0.002	0.000	12.366	0.061	0.061	0.000	0.000	0.000	0.000
27	A	26	GLN	0	0.009	-0.003	14.432	-0.049	-0.049	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.020	-0.005	16.047	0.045	0.045	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.049	-0.021	18.152	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	29	VAL	0	0.061	0.020	20.748	0.042	0.042	0.000	0.000	0.000	0.000
31	A	30	PRO	0	0.020	0.029	24.195	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	31	ALA	0	0.012	0.000	26.038	0.018	0.018	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.030	0.016	28.167	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.050	0.027	29.761	0.018	0.018	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.047	-0.015	29.499	0.017	0.017	0.000	0.000	0.000	0.000
36	A	35	ASN	0	0.009	0.001	29.818	0.005	0.005	0.000	0.000	0.000	0.000
37	A	36	ASP	-1	-0.757	-0.870	33.678	-0.157	-0.157	0.000	0.000	0.000	0.000
38	A	37	PRO	0	-0.044	-0.031	35.874	0.005	0.005	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.895	-0.948	39.285	-0.112	-0.112	0.000	0.000	0.000	0.000
40	A	39	GLY	0	-0.007	0.011	41.946	0.007	0.007	0.000	0.000	0.000	0.000
41	A	40	MET	0	-0.107	-0.058	40.107	0.004	0.004	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.870	-0.944	38.191	-0.136	-0.136	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.062	0.001	36.162	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.059	-0.009	36.266	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.022	0.002	30.830	0.001	0.001	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.006	0.004	31.888	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	46	LEU	0	-0.027	-0.014	33.251	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.025	-0.022	32.801	0.004	0.004	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.843	-0.888	28.064	-0.253	-0.253	0.000	0.000	0.000	0.000
50	A	49	GLY	0	0.053	0.025	30.880	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	50	TRP	0	-0.093	-0.079	33.234	0.009	0.009	0.000	0.000	0.000	0.000
52	A	51	LEU	0	0.017	0.008	28.901	0.012	0.012	0.000	0.000	0.000	0.000
53	A	52	TRP	0	-0.028	-0.003	25.824	0.019	0.019	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.820	0.912	32.266	0.152	0.152	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.012	-0.003	34.205	0.010	0.010	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.025	0.023	31.869	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	56	GLY	0	0.013	0.032	33.898	0.003	0.003	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.899	-0.958	35.307	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.074	-0.033	32.360	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.852	-0.928	36.265	-0.098	-0.098	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.047	0.016	35.372	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.947	0.977	34.355	0.118	0.118	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.005	-0.008	34.435	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	63	LEU	0	0.005	0.011	29.516	0.000	0.000	0.000	0.000	0.000	0.000
65	A	64	ALA	0	0.004	-0.002	29.952	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	65	GLN	0	-0.011	-0.018	29.552	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	66	ALA	0	0.010	0.020	29.972	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	67	LEU	0	0.015	0.002	24.433	0.000	0.000	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.862	-0.929	25.153	-0.274	-0.274	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.062	-0.028	26.425	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.038	-0.007	23.111	0.009	0.009	0.000	0.000	0.000	0.000
72	A	71	GLY	0	-0.011	0.000	22.239	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.037	-0.013	20.323	-0.057	-0.057	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.894	0.950	18.862	0.453	0.453	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.868	0.915	19.506	0.241	0.241	0.000	0.000	0.000	0.000
76	A	75	SER	0	-0.071	-0.027	20.951	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.013	-0.038	22.292	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.032	0.029	24.498	0.003	0.003	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.007	0.007	25.745	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.029	0.009	26.293	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.040	-0.025	27.321	0.023	0.023	0.000	0.000	0.000	0.000
82	A	81	GLU	-1	-0.802	-0.913	24.950	-0.283	-0.283	0.000	0.000	0.000	0.000
83	A	82	TYR	0	-0.016	0.007	20.730	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	83	THR	0	-0.017	-0.009	25.306	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	84	ALA	0	-0.030	0.001	20.509	0.009	0.009	0.000	0.000	0.000	0.000
86	A	85	PHE	0	0.000	-0.014	20.936	0.008	0.008	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.016	0.019	17.650	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.001	-0.006	17.517	0.043	0.043	0.000	0.000	0.000	0.000
89	A	88	ALA	0	-0.028	-0.020	14.965	-0.074	-0.074	0.000	0.000	0.000	0.000
90	A	89	PHE	0	0.007	0.001	15.508	0.040	0.040	0.000	0.000	0.000	0.000
91	A	90	LEU	0	0.053	0.029	15.181	-0.067	-0.067	0.000	0.000	0.000	0.000
92	A	91	PRO	0	0.043	0.007	12.846	0.037	0.037	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.924	-0.959	15.570	0.014	0.014	0.000	0.000	0.000	0.000
94	A	93	VAL	0	-0.038	-0.006	19.051	0.028	0.028	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.029	-0.006	15.787	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.860	-0.946	19.030	0.200	0.200	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.806	-0.876	22.134	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.012	-0.011	20.393	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	98	PHE	0	0.020	-0.006	16.066	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.850	0.910	22.021	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.024	-0.013	25.550	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	101	TYR	0	0.022	0.001	22.770	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	102	ALA	0	0.029	0.027	24.787	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	103	LEU	0	-0.012	-0.009	26.010	0.003	0.003	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.024	-0.008	26.408	0.000	0.000	0.000	0.000	0.000	0.000
106	A	105	LEU	0	0.023	0.024	23.777	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	106	THR	0	-0.020	0.048	27.999	0.006	0.006	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.880	0.938	30.615	0.014	0.014	0.000	0.000	0.000	0.000
109	A	108	PRO	0	0.055	0.042	32.234	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	109	ARG	1	0.859	0.920	34.091	0.072	0.072	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.033	-0.010	34.994	0.005	0.005	0.000	0.000	0.000	0.000
112	A	111	PRO	0	-0.019	-0.004	38.265	0.006	0.006	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.883	-0.965	41.455	-0.077	-0.077	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.920	-0.951	44.123	-0.087	-0.087	0.000	0.000	0.000	0.000
115	A	114	GLY	0	-0.040	-0.017	40.769	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	115	LEU	0	0.015	0.009	39.945	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.763	-0.889	41.564	-0.113	-0.113	0.000	0.000	0.000	0.000
118	A	117	ALA	0	-0.047	-0.022	40.652	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	118	VAL	0	-0.050	-0.017	36.353	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.807	0.888	38.340	0.102	0.102	0.000	0.000	0.000	0.000
121	A	120	SER	0	-0.016	-0.007	40.780	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	121	VAL	0	-0.003	-0.005	35.360	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	122	ALA	0	0.011	0.007	36.278	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	123	LEU	0	-0.009	-0.010	37.300	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	124	GLN	0	0.005	0.008	38.801	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	125	ALA	0	-0.005	0.005	34.124	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.011	0.003	36.104	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	127	LEU	0	0.023	0.013	37.749	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	128	SER	0	-0.022	-0.017	35.880	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.038	-0.017	34.101	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.884	-0.956	36.986	-0.191	-0.191	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.931	-0.944	39.156	-0.198	-0.198	0.000	0.000	0.000	0.000
133	A	132	GLN	0	-0.062	-0.032	32.953	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	133	PRO	0	0.030	0.010	36.465	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	134	ALA	0	0.024	0.019	33.416	0.003	0.003	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.911	0.936	30.312	0.323	0.323	0.000	0.000	0.000	0.000
137	A	136	LYS	1	0.895	0.966	33.460	0.198	0.198	0.000	0.000	0.000	0.000
138	A	137	LEU	0	-0.018	-0.010	36.457	0.008	0.008	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.004	-0.006	30.717	0.007	0.007	0.000	0.000	0.000	0.000
140	A	139	SER	0	-0.078	-0.081	33.839	0.005	0.005	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.911	-0.973	34.681	-0.172	-0.172	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.040	-0.023	34.144	0.010	0.010	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.947	0.976	27.690	0.317	0.317	0.000	0.000	0.000	0.000
144	A	143	ARG	1	0.842	0.906	34.691	0.175	0.175	0.000	0.000	0.000	0.000
145	A	144	LYS	1	0.916	0.979	37.637	0.168	0.168	0.000	0.000	0.000	0.000
146	A	145	VAL	0	0.020	0.041	34.396	0.008	0.008	0.000	0.000	0.000	0.000
147	A	146	PHE	0	0.003	0.004	31.487	0.006	0.006	0.000	0.000	0.000	0.000
148	A	147	ARG	1	0.905	0.956	37.291	0.117	0.117	0.000	0.000	0.000	0.000
149	A	148	SER	0	0.013	0.012	34.936	0.005	0.005	0.000	0.000	0.000	0.000
150	A	149	PRO	0	0.013	-0.015	34.886	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	150	HIS	0	0.075	0.059	30.197	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	151	GLY	0	-0.025	0.003	32.839	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.824	0.908	34.771	0.144	0.144	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.745	-0.817	33.222	-0.276	-0.276	0.000	0.000	0.000	0.000
155	A	154	PRO	0	-0.039	-0.029	29.715	0.011	0.011	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.042	-0.022	31.996	0.004	0.004	0.000	0.000	0.000	0.000
157	A	156	GLY	0	0.012	0.002	34.214	0.012	0.012	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.856	0.931	37.175	0.140	0.140	0.000	0.000	0.000	0.000
159	A	158	GLU	-1	-0.846	-0.923	40.730	-0.136	-0.136	0.000	0.000	0.000	0.000
160	A	159	GLU	-1	-0.838	-0.938	43.278	-0.127	-0.127	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.020	0.021	42.031	0.006	0.006	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.031	-0.018	37.700	0.006	0.006	0.000	0.000	0.000	0.000
163	A	162	LYS	1	0.873	0.941	41.749	0.131	0.131	0.000	0.000	0.000	0.000
164	A	163	GLY	0	0.007	0.022	45.389	0.006	0.006	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.018	0.009	41.643	0.007	0.007	0.000	0.000	0.000	0.000
166	A	165	ARG	1	1.001	0.993	43.675	0.074	0.074	0.000	0.000	0.000	0.000
167	A	166	ALA	0	0.102	0.048	42.781	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	167	GLU	-1	-0.882	-0.951	42.287	-0.055	-0.055	0.000	0.000	0.000	0.000
169	A	168	ALA	0	-0.053	-0.028	42.934	0.003	0.003	0.000	0.000	0.000	0.000
170	A	169	LEU	0	0.063	0.033	37.781	0.000	0.000	0.000	0.000	0.000	0.000
171	A	170	LYS	1	0.926	0.976	38.015	0.062	0.062	0.000	0.000	0.000	0.000
172	A	171	ALA	0	-0.060	-0.032	38.167	0.004	0.004	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.829	-0.902	36.244	-0.109	-0.109	0.000	0.000	0.000	0.000
174	A	173	TYR	0	-0.076	-0.105	31.177	0.003	0.003	0.000	0.000	0.000	0.000
175	A	174	ARG	1	0.936	0.956	33.574	0.048	0.048	0.000	0.000	0.000	0.000
176	A	175	ARG	1	0.914	0.980	34.762	0.077	0.077	0.000	0.000	0.000	0.000
177	A	176	ARG	1	0.768	0.837	31.355	0.141	0.141	0.000	0.000	0.000	0.000
178	A	177	TYR	0	0.004	0.007	27.790	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	178	THR	0	-0.023	-0.020	27.907	0.020	0.020	0.000	0.000	0.000	0.000
180	A	179	PRO	0	0.007	-0.005	24.817	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	180	LYS	1	0.922	0.972	24.066	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	181	GLY	0	0.080	0.038	23.563	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	182	ALA	0	-0.091	-0.025	22.259	-0.036	-0.036	0.000	0.000	0.000	0.000
184	A	183	ILE	0	-0.011	-0.011	15.993	0.027	0.027	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.013	-0.002	15.555	-0.047	-0.047	0.000	0.000	0.000	0.000
186	A	185	ALA	0	-0.010	0.011	11.331	0.081	0.081	0.000	0.000	0.000	0.000
187	A	186	VAL	0	0.018	-0.009	11.000	-0.116	-0.116	0.000	0.000	0.000	0.000
188	A	187	ALA	0	0.034	0.015	7.154	0.077	0.077	0.000	0.000	0.000	0.000
189	A	188	GLY	0	-0.002	-0.013	7.510	-0.365	-0.365	0.000	0.000	0.000	0.000
190	A	189	GLY	0	0.042	0.039	7.944	0.739	0.739	0.000	0.000	0.000	0.000
191	A	190	VAL	0	-0.073	-0.046	9.114	-0.136	-0.136	0.000	0.000	0.000	0.000
192	A	191	SER	0	0.071	0.043	10.395	0.175	0.175	0.000	0.000	0.000	0.000
193	A	192	TRP	0	0.069	0.011	11.139	-0.271	-0.271	0.000	0.000	0.000	0.000
194	A	193	GLU	-1	-0.918	-0.968	12.608	1.085	1.085	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.912	0.951	15.203	-0.559	-0.559	0.000	0.000	0.000	0.000
196	A	195	LEU	0	0.026	0.023	12.691	-0.119	-0.119	0.000	0.000	0.000	0.000
197	A	196	ARG	1	0.931	0.968	15.962	-0.463	-0.463	0.000	0.000	0.000	0.000
198	A	197	ALA	0	-0.014	-0.017	18.168	-0.063	-0.063	0.000	0.000	0.000	0.000
199	A	198	ALA	0	0.038	0.029	18.748	-0.051	-0.051	0.000	0.000	0.000	0.000
200	A	199	LEU	0	-0.047	-0.030	16.680	-0.057	-0.057	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-0.958	-0.958	20.926	0.119	0.119	0.000	0.000	0.000	0.000
202	A	201	PRO	0	0.053	0.012	23.851	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	202	PHE	0	-0.041	-0.040	21.689	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	203	LEU	0	-0.077	-0.035	23.310	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	204	ALA	0	0.003	0.010	26.113	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	205	TRP	0	-0.051	-0.014	23.191	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	206	GLU	-1	-0.903	-0.963	28.397	0.064	0.064	0.000	0.000	0.000	0.000
208	A	207	GLY	0	-0.010	-0.018	30.552	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.962	-0.976	31.126	0.012	0.012	0.000	0.000	0.000	0.000
210	A	209	GLU	-1	-0.927	-0.957	27.392	-0.044	-0.044	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.010	0.020	27.881	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.025	-0.013	29.899	0.000	0.000	0.000	0.000	0.000	0.000
213	A	212	TYR	0	-0.016	-0.054	28.069	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	213	PRO	0	-0.024	-0.003	31.321	0.011	0.011	0.000	0.000	0.000	0.000
215	A	214	ALA	0	0.039	0.012	32.645	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	215	PRO	0	-0.046	-0.028	30.966	0.001	0.001	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-0.861	-0.928	33.923	-0.101	-0.101	0.000	0.000	0.000	0.000
218	A	217	LEU	0	-0.005	-0.001	34.474	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	218	SER	0	-0.060	-0.049	38.019	0.012	0.012	0.000	0.000	0.000	0.000
220	A	219	GLU	-1	-0.883	-0.949	40.978	-0.120	-0.120	0.000	0.000	0.000	0.000
221	A	220	PRO	0	0.031	0.023	40.228	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	221	HIS	0	-0.075	-0.046	42.047	0.006	0.006	0.000	0.000	0.000	0.000
223	A	222	ARG	1	0.980	0.987	42.585	0.144	0.144	0.000	0.000	0.000	0.000
224	A	223	PHE	0	-0.020	-0.001	39.190	0.008	0.008	0.000	0.000	0.000	0.000
225	A	224	VAL	0	0.024	0.006	43.880	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	225	LEU	0	-0.038	-0.010	41.213	0.006	0.006	0.000	0.000	0.000	0.000
227	A	226	ARG	1	1.002	0.996	45.258	0.129	0.129	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.894	0.931	43.929	0.166	0.166	0.000	0.000	0.000	0.000
229	A	228	PRO	0	0.040	0.028	46.928	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	229	THR	0	-0.024	-0.024	42.226	0.000	0.000	0.000	0.000	0.000	0.000
231	A	230	ALA	0	0.019	0.009	43.093	0.004	0.004	0.000	0.000	0.000	0.000
232	A	231	GLN	0	-0.042	-0.023	37.941	0.001	0.001	0.000	0.000	0.000	0.000
233	A	232	VAL	0	-0.023	0.002	42.096	0.002	0.002	0.000	0.000	0.000	0.000
234	A	233	GLN	0	-0.004	0.030	37.179	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	234	ILE	0	0.018	0.000	38.048	0.014	0.014	0.000	0.000	0.000	0.000
236	A	235	GLY	0	0.019	0.001	35.591	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	236	LEU	0	-0.040	-0.011	34.984	0.018	0.018	0.000	0.000	0.000	0.000
238	A	237	ALA	0	0.019	0.006	33.458	-0.020	-0.020	0.000	0.000	0.000	0.000
239	A	238	TYR	0	-0.004	-0.011	32.762	0.016	0.016	0.000	0.000	0.000	0.000
240	A	239	PRO	0	0.021	0.015	32.067	-0.020	-0.020	0.000	0.000	0.000	0.000
241	A	240	ASP	-1	-0.806	-0.892	27.423	-0.322	-0.322	0.000	0.000	0.000	0.000
242	A	241	VAL	0	-0.003	0.020	25.031	0.008	0.008	0.000	0.000	0.000	0.000
243	A	242	GLY	0	0.023	-0.006	23.851	-0.030	-0.030	0.000	0.000	0.000	0.000
244	A	243	PRO	0	-0.056	-0.053	18.711	0.006	0.006	0.000	0.000	0.000	0.000
245	A	244	GLU	-1	-0.913	-0.950	20.519	-0.230	-0.230	0.000	0.000	0.000	0.000
246	A	245	ASP	-1	-0.803	-0.902	22.302	-0.176	-0.176	0.000	0.000	0.000	0.000
247	A	246	PRO	0	-0.038	-0.018	22.373	-0.030	-0.030	0.000	0.000	0.000	0.000
248	A	247	GLY	0	0.006	0.005	23.179	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	248	PHE	0	-0.016	0.003	17.011	-0.064	-0.064	0.000	0.000	0.000	0.000
250	A	249	TYR	0	0.033	-0.006	14.774	-0.101	-0.101	0.000	0.000	0.000	0.000
251	A	250	ALA	0	0.041	0.027	20.254	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	251	ALA	0	0.054	0.030	23.797	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	252	ARG	1	0.917	0.966	13.869	0.921	0.921	0.000	0.000	0.000	0.000
254	A	253	LEU	0	-0.014	-0.008	20.255	-0.032	-0.032	0.000	0.000	0.000	0.000
255	A	254	ALA	0	0.021	0.017	22.638	0.003	0.003	0.000	0.000	0.000	0.000
256	A	255	LEU	0	0.009	0.002	22.798	0.005	0.005	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.931	-0.965	20.706	-0.693	-0.693	0.000	0.000	0.000	0.000
258	A	257	VAL	0	-0.030	-0.013	23.388	0.008	0.008	0.000	0.000	0.000	0.000
259	A	258	LEU	0	0.004	0.006	26.694	0.016	0.016	0.000	0.000	0.000	0.000
260	A	259	SER	0	-0.033	-0.058	26.341	0.028	0.028	0.000	0.000	0.000	0.000
261	A	260	GLY	0	0.045	0.049	23.079	-0.017	-0.017	0.000	0.000	0.000	0.000
262	A	261	GLY	0	0.017	0.006	22.653	-0.054	-0.054	0.000	0.000	0.000	0.000
263	A	262	MET	0	-0.038	-0.015	24.999	0.034	0.034	0.000	0.000	0.000	0.000
264	A	263	SER	0	-0.023	-0.006	27.158	0.030	0.030	0.000	0.000	0.000	0.000
265	A	264	SER	0	-0.043	-0.008	26.987	0.025	0.025	0.000	0.000	0.000	0.000
266	A	265	ARG	1	0.861	0.900	28.949	0.279	0.279	0.000	0.000	0.000	0.000
267	A	266	LEU	0	0.036	0.011	30.031	0.019	0.019	0.000	0.000	0.000	0.000
268	A	267	PHE	0	0.001	-0.006	29.737	0.013	0.013	0.000	0.000	0.000	0.000
269	A	268	THR	0	-0.015	-0.007	32.009	0.019	0.019	0.000	0.000	0.000	0.000
270	A	269	GLU	-1	-0.860	-0.928	34.222	-0.213	-0.213	0.000	0.000	0.000	0.000
271	A	270	VAL	0	-0.001	0.000	35.442	0.015	0.015	0.000	0.000	0.000	0.000
272	A	271	ARG	1	0.845	0.932	32.423	0.355	0.355	0.000	0.000	0.000	0.000
273	A	272	GLU	-1	-0.976	-0.990	34.561	-0.275	-0.275	0.000	0.000	0.000	0.000
274	A	273	LYS	1	0.907	0.964	36.573	0.248	0.248	0.000	0.000	0.000	0.000
275	A	274	ARG	1	0.862	0.928	39.644	0.213	0.213	0.000	0.000	0.000	0.000
276	A	275	GLY	0	-0.019	0.015	39.476	0.007	0.007	0.000	0.000	0.000	0.000
277	A	276	LEU	0	-0.035	-0.012	39.666	0.004	0.004	0.000	0.000	0.000	0.000
278	A	277	VAL	0	-0.020	-0.003	35.047	0.004	0.004	0.000	0.000	0.000	0.000
279	A	278	TYR	0	0.004	0.007	30.938	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	279	ALA	0	-0.005	-0.013	31.982	-0.022	-0.022	0.000	0.000	0.000	0.000
281	A	280	VAL	0	0.024	-0.008	31.384	0.022	0.022	0.000	0.000	0.000	0.000
282	A	281	SER	0	-0.048	-0.011	27.288	-0.031	-0.031	0.000	0.000	0.000	0.000
283	A	282	ALA	0	0.064	0.027	27.748	0.032	0.032	0.000	0.000	0.000	0.000
284	A	283	PHE	0	-0.028	-0.005	24.367	-0.037	-0.037	0.000	0.000	0.000	0.000
285	A	284	PRO	0	0.029	0.009	21.847	0.034	0.034	0.000	0.000	0.000	0.000
286	A	285	ALA	0	-0.034	-0.024	24.833	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	286	GLY	0	-0.016	-0.010	26.006	0.027	0.027	0.000	0.000	0.000	0.000
288	A	287	VAL	0	-0.054	-0.020	26.039	-0.022	-0.022	0.000	0.000	0.000	0.000
289	A	288	LYS	1	0.941	0.979	22.640	0.192	0.192	0.000	0.000	0.000	0.000
290	A	289	GLY	0	-0.006	0.027	25.653	0.023	0.023	0.000	0.000	0.000	0.000
291	A	290	GLN	0	-0.061	-0.047	27.926	0.030	0.030	0.000	0.000	0.000	0.000
292	A	291	GLY	0	0.037	0.039	27.124	-0.021	-0.021	0.000	0.000	0.000	0.000
293	A	292	LEU	0	0.008	-0.004	27.576	0.025	0.025	0.000	0.000	0.000	0.000
294	A	293	LEU	0	0.002	0.019	27.400	-0.035	-0.035	0.000	0.000	0.000	0.000
295	A	294	MET	0	-0.026	-0.011	28.780	0.023	0.023	0.000	0.000	0.000	0.000
296	A	295	ALA	0	0.021	0.013	29.571	-0.026	-0.026	0.000	0.000	0.000	0.000
297	A	296	TYR	0	-0.060	-0.069	31.384	0.015	0.015	0.000	0.000	0.000	0.000
298	A	297	ALA	0	0.027	0.006	33.052	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	298	GLY	0	-0.009	0.019	35.461	0.010	0.010	0.000	0.000	0.000	0.000
300	A	299	THR	0	0.000	-0.010	37.633	0.000	0.000	0.000	0.000	0.000	0.000
301	A	300	THR	0	0.042	0.020	40.919	0.001	0.001	0.000	0.000	0.000	0.000
302	A	301	LYS	1	1.016	0.996	44.602	0.146	0.146	0.000	0.000	0.000	0.000
303	A	302	GLU	-1	-0.955	-0.989	47.010	-0.163	-0.163	0.000	0.000	0.000	0.000
304	A	303	ARG	1	0.981	0.996	43.318	0.200	0.200	0.000	0.000	0.000	0.000
305	A	304	ALA	0	0.004	0.014	43.312	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	305	GLY	0	-0.026	-0.011	43.655	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	306	GLU	-1	-0.816	-0.914	43.763	-0.180	-0.180	0.000	0.000	0.000	0.000
308	A	307	THR	0	-0.021	-0.021	38.951	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	308	LEU	0	-0.034	-0.017	39.945	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	309	GLU	-1	-0.948	-0.964	40.715	-0.165	-0.165	0.000	0.000	0.000	0.000
311	A	310	VAL	0	0.011	-0.002	38.307	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	311	LEU	0	-0.022	-0.012	33.871	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	312	ARG	1	0.901	0.936	36.461	0.166	0.166	0.000	0.000	0.000	0.000
314	A	313	ALA	0	-0.012	0.000	38.134	0.000	0.000	0.000	0.000	0.000	0.000
315	A	314	GLU	-1	-0.877	-0.961	34.540	-0.234	-0.234	0.000	0.000	0.000	0.000
316	A	315	VAL	0	-0.034	-0.014	32.703	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	316	GLU	-1	-0.832	-0.904	34.404	-0.181	-0.181	0.000	0.000	0.000	0.000
318	A	317	ARG	1	0.932	0.968	36.833	0.205	0.205	0.000	0.000	0.000	0.000
319	A	318	LEU	0	-0.002	0.017	29.304	0.003	0.003	0.000	0.000	0.000	0.000
320	A	319	ALA	0	-0.006	-0.005	33.508	0.000	0.000	0.000	0.000	0.000	0.000
321	A	320	GLU	-1	-1.004	-1.000	35.278	-0.158	-0.158	0.000	0.000	0.000	0.000
322	A	321	GLY	0	-0.036	-0.006	32.724	0.009	0.009	0.000	0.000	0.000	0.000
323	A	322	VAL	0	-0.031	-0.018	28.084	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	323	THR	0	0.016	0.005	31.557	0.009	0.009	0.000	0.000	0.000	0.000
325	A	324	GLU	-1	-0.892	-0.949	29.523	-0.204	-0.204	0.000	0.000	0.000	0.000
326	A	325	GLU	-1	-0.890	-0.955	28.442	-0.246	-0.246	0.000	0.000	0.000	0.000
327	A	326	GLU	-1	-0.830	-0.897	27.627	-0.310	-0.310	0.000	0.000	0.000	0.000
328	A	327	LEU	0	0.018	0.018	23.918	-0.039	-0.039	0.000	0.000	0.000	0.000
329	A	328	SER	0	-0.004	-0.007	23.882	-0.037	-0.037	0.000	0.000	0.000	0.000
330	A	329	ARG	1	0.913	0.953	22.851	0.305	0.305	0.000	0.000	0.000	0.000
331	A	330	ALA	0	0.026	0.020	22.036	-0.058	-0.058	0.000	0.000	0.000	0.000
332	A	331	LYS	1	0.867	0.933	19.324	0.262	0.262	0.000	0.000	0.000	0.000
333	A	332	VAL	0	-0.006	0.003	17.808	-0.097	-0.097	0.000	0.000	0.000	0.000
334	A	333	GLY	0	0.013	0.013	17.372	-0.112	-0.112	0.000	0.000	0.000	0.000
335	A	334	LEU	0	0.037	0.009	16.226	-0.137	-0.137	0.000	0.000	0.000	0.000
336	A	335	LYS	1	0.949	0.993	11.688	0.980	0.980	0.000	0.000	0.000	0.000
337	A	336	THR	0	-0.020	-0.009	12.332	-0.269	-0.269	0.000	0.000	0.000	0.000
338	A	337	ALA	0	0.006	-0.001	12.713	-0.229	-0.229	0.000	0.000	0.000	0.000
339	A	338	LEU	0	-0.054	-0.034	10.076	-0.193	-0.193	0.000	0.000	0.000	0.000
340	A	339	VAL	0	0.021	0.007	8.022	-0.483	-0.483	0.000	0.000	0.000	0.000
341	A	340	MET	0	-0.015	-0.007	8.105	-0.678	-0.678	0.000	0.000	0.000	0.000
342	A	341	ALA	0	-0.046	-0.019	9.999	-0.146	-0.146	0.000	0.000	0.000	0.000
343	A	342	ASP	-1	-0.909	-0.949	3.309	-11.871	-10.295	0.034	-0.815	-0.795	-0.007
344	A	343	GLU	-1	-0.890	-0.914	5.090	-4.830	-4.762	-0.001	0.000	-0.067	0.000
345	A	344	SER	0	-0.031	-0.015	6.078	-0.230	-0.230	0.000	0.000	0.000	0.000
346	A	345	ILE	0	0.073	0.021	6.393	-0.095	-0.095	0.000	0.000	0.000	0.000
347	A	346	ARG	1	0.949	0.974	8.321	1.597	1.597	0.000	0.000	0.000	0.000
348	A	347	SER	0	-0.038	-0.029	9.632	0.207	0.207	0.000	0.000	0.000	0.000
349	A	348	ARG	1	0.882	0.946	5.084	3.354	3.354	0.000	0.000	0.000	0.000
350	A	349	ALA	0	0.058	0.021	8.351	0.290	0.290	0.000	0.000	0.000	0.000
351	A	350	ALA	0	-0.023	-0.018	10.901	0.190	0.190	0.000	0.000	0.000	0.000
352	A	351	SER	0	-0.062	-0.046	9.972	0.194	0.194	0.000	0.000	0.000	0.000
353	A	352	MET	0	-0.029	0.002	7.842	0.046	0.046	0.000	0.000	0.000	0.000
354	A	353	ALA	0	0.039	0.021	10.785	0.176	0.176	0.000	0.000	0.000	0.000
355	A	354	ARG	1	0.953	0.978	14.006	1.074	1.074	0.000	0.000	0.000	0.000
356	A	355	ASP	-1	-0.757	-0.860	12.146	-0.810	-0.810	0.000	0.000	0.000	0.000
357	A	356	LEU	0	-0.032	-0.009	12.438	0.113	0.113	0.000	0.000	0.000	0.000
358	A	357	TYR	0	-0.046	-0.038	15.605	0.071	0.071	0.000	0.000	0.000	0.000
359	A	358	MET	0	-0.048	-0.036	18.102	0.052	0.052	0.000	0.000	0.000	0.000
360	A	359	LEU	0	-0.015	-0.022	15.283	0.036	0.036	0.000	0.000	0.000	0.000
361	A	360	GLY	0	-0.020	0.014	17.768	0.052	0.052	0.000	0.000	0.000	0.000
362	A	361	ARG	1	0.806	0.869	12.926	0.291	0.291	0.000	0.000	0.000	0.000
363	A	362	VAL	0	0.009	-0.001	7.810	-0.085	-0.085	0.000	0.000	0.000	0.000
364	A	363	ARG	1	0.791	0.900	10.243	0.898	0.898	0.000	0.000	0.000	0.000
365	A	364	SER	0	0.003	0.011	5.883	-0.366	-0.366	0.000	0.000	0.000	0.000
366	A	365	LEU	0	0.082	0.031	4.929	0.394	0.394	0.000	0.000	0.000	0.000
367	A	366	SER	0	0.020	0.007	6.026	0.417	0.417	0.000	0.000	0.000	0.000
368	A	367	GLU	-1	-0.817	-0.889	7.642	-0.155	-0.155	0.000	0.000	0.000	0.000
369	A	368	ILE	0	-0.032	-0.014	9.752	0.120	0.120	0.000	0.000	0.000	0.000
370	A	369	GLU	-1	-0.893	-0.965	9.214	-1.722	-1.722	0.000	0.000	0.000	0.000
371	A	370	ALA	0	0.002	0.007	11.811	0.124	0.124	0.000	0.000	0.000	0.000
372	A	371	ALA	0	-0.025	-0.006	13.667	0.074	0.074	0.000	0.000	0.000	0.000
373	A	372	ILE	0	-0.016	-0.007	14.658	0.044	0.044	0.000	0.000	0.000	0.000
374	A	373	GLU	-1	-0.894	-0.955	16.110	-0.402	-0.402	0.000	0.000	0.000	0.000
375	A	374	GLY	0	-0.052	-0.021	17.640	0.058	0.058	0.000	0.000	0.000	0.000
376	A	375	THR	0	-0.029	-0.011	19.516	0.039	0.039	0.000	0.000	0.000	0.000
377	A	376	SER	0	-0.014	-0.004	21.973	-0.024	-0.024	0.000	0.000	0.000	0.000
378	A	377	LEU	0	0.102	0.032	25.366	-0.016	-0.016	0.000	0.000	0.000	0.000
379	A	378	GLU	-1	-0.900	-0.959	28.286	-0.149	-0.149	0.000	0.000	0.000	0.000
380	A	379	ALA	0	-0.022	-0.004	25.923	0.006	0.006	0.000	0.000	0.000	0.000
381	A	380	VAL	0	0.020	0.006	25.155	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	381	ASN	0	0.027	0.000	27.735	-0.009	-0.009	0.000	0.000	0.000	0.000
383	A	382	ALA	0	-0.058	-0.032	31.065	0.008	0.008	0.000	0.000	0.000	0.000
384	A	383	PHE	0	0.019	0.010	27.957	0.008	0.008	0.000	0.000	0.000	0.000
385	A	384	LEU	0	0.009	0.001	29.522	0.001	0.001	0.000	0.000	0.000	0.000
386	A	385	ARG	1	0.911	0.959	31.817	0.142	0.142	0.000	0.000	0.000	0.000
387	A	386	ALA	0	-0.049	-0.021	32.979	0.008	0.008	0.000	0.000	0.000	0.000
388	A	387	HIS	0	-0.057	-0.005	30.697	0.012	0.012	0.000	0.000	0.000	0.000
389	A	388	PRO	0	-0.007	0.003	32.794	-0.016	-0.016	0.000	0.000	0.000	0.000
390	A	389	TYR	0	-0.033	-0.033	28.532	0.001	0.001	0.000	0.000	0.000	0.000
391	A	390	ARG	1	0.869	0.911	35.230	0.176	0.176	0.000	0.000	0.000	0.000
392	A	391	ASP	-1	-0.920	-0.955	38.305	-0.147	-0.147	0.000	0.000	0.000	0.000
393	A	392	PRO	0	-0.032	-0.008	37.349	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	393	TRP	0	-0.017	0.001	36.761	0.005	0.005	0.000	0.000	0.000	0.000
395	A	394	VAL	0	-0.045	-0.037	38.381	-0.012	-0.012	0.000	0.000	0.000	0.000
396	A	395	GLY	0	0.035	0.015	39.431	0.010	0.010	0.000	0.000	0.000	0.000
397	A	396	LEU	0	-0.037	-0.022	40.078	-0.008	-0.008	0.000	0.000	0.000	0.000
398	A	397	LEU	0	0.019	0.019	39.882	0.007	0.007	0.000	0.000	0.000	0.000
399	A	398	GLY	0	0.022	0.015	42.495	-0.009	-0.009	0.000	0.000	0.000	0.000
400	A	399	GLU	-1	-0.954	-0.970	45.109	-0.141	-0.141	0.000	0.000	0.000	0.000
401	A	400	VAL	0	-0.038	-0.025	45.686	0.000	0.000	0.000	0.000	0.000	0.000
402	A	401	GLU	-1	-0.958	-0.989	48.948	-0.116	-0.116	0.000	0.000	0.000	0.000
403	A	402	ASP	-1	-0.910	-0.961	50.013	-0.136	-0.136	0.000	0.000	0.000	0.000
404	A	403	VAL	0	-0.051	-0.008	51.934	0.005	0.005	0.000	0.000	0.000	0.000

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