FMO DATABASE

FMODB ID: 37JVL

Calculation Name: 2QR4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QR4

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-27

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	526
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10981516.286595
FMO2-HF: Nuclear repulsion	10769901.075189
FMO2-HF: Total energy	-211615.211406
FMO2-MP2: Total energy	-212240.63561

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:25:LEU)

Summations of interaction energy for fragment #1(A:25:LEU)

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.
-14.758	-13.884	12.549	-6.711	-6.711	-0.05

Interaction energy analysis for fragmet #1(A:25:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.018

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	27	ASP	-1	-0.814	-0.891	1.833	-16.228	-16.878	10.503	-5.158	-4.695	-0.048
4	A	28	GLN	0	-0.075	-0.045	2.258	0.645	1.595	2.040	-1.380	-1.610	-0.002
5	A	29	GLU	-1	-0.817	-0.892	3.588	-0.149	0.425	0.006	-0.173	-0.406	0.000
6	A	30	PHE	0	0.014	0.010	5.640	0.831	0.831	0.000	0.000	0.000	0.000
7	A	31	ASP	-1	-0.817	-0.919	6.777	-1.249	-1.249	0.000	0.000	0.000	0.000
8	A	32	GLU	-1	-0.960	-0.975	7.172	-0.919	-0.919	0.000	0.000	0.000	0.000
9	A	33	LYS	1	0.898	0.939	9.007	1.002	1.002	0.000	0.000	0.000	0.000
10	A	34	TYR	0	0.014	0.014	11.070	0.196	0.196	0.000	0.000	0.000	0.000
11	A	35	LEU	0	-0.039	-0.002	12.334	0.134	0.134	0.000	0.000	0.000	0.000
12	A	36	GLU	-1	-0.928	-0.968	13.495	-0.466	-0.466	0.000	0.000	0.000	0.000
13	A	37	LEU	0	0.024	0.009	15.311	0.071	0.071	0.000	0.000	0.000	0.000
14	A	38	SER	0	-0.072	-0.054	16.356	0.064	0.064	0.000	0.000	0.000	0.000
15	A	39	GLU	-1	-0.884	-0.920	18.260	-0.253	-0.253	0.000	0.000	0.000	0.000
16	A	40	GLU	-1	-0.836	-0.914	19.769	-0.209	-0.209	0.000	0.000	0.000	0.000
17	A	41	LEU	0	0.061	0.024	21.309	0.031	0.031	0.000	0.000	0.000	0.000
18	A	42	LYS	1	0.780	0.878	21.705	0.306	0.306	0.000	0.000	0.000	0.000
19	A	43	GLN	0	-0.101	-0.052	24.481	0.028	0.028	0.000	0.000	0.000	0.000
20	A	44	SER	0	0.035	0.010	27.027	0.019	0.019	0.000	0.000	0.000	0.000
21	A	45	GLU	-1	-0.826	-0.897	28.770	-0.124	-0.124	0.000	0.000	0.000	0.000
22	A	46	LYS	1	0.853	0.921	31.014	0.143	0.143	0.000	0.000	0.000	0.000
23	A	47	HIS	0	-0.047	-0.016	29.725	0.011	0.011	0.000	0.000	0.000	0.000
24	A	48	LYS	1	0.859	0.939	32.548	0.137	0.137	0.000	0.000	0.000	0.000
25	A	49	GLY	0	-0.009	-0.012	34.763	0.000	0.000	0.000	0.000	0.000	0.000
26	A	50	THR	0	-0.099	-0.077	36.376	0.004	0.004	0.000	0.000	0.000	0.000
27	A	51	LEU	0	0.015	0.018	35.485	0.003	0.003	0.000	0.000	0.000	0.000
28	A	52	ASP	-1	-0.856	-0.926	39.445	-0.066	-0.066	0.000	0.000	0.000	0.000
29	A	53	GLN	0	-0.081	-0.036	40.597	0.003	0.003	0.000	0.000	0.000	0.000
30	A	54	GLY	0	0.001	0.000	42.647	0.002	0.002	0.000	0.000	0.000	0.000
31	A	55	ALA	0	0.030	0.022	41.100	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	56	SER	0	-0.051	-0.017	37.588	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	57	GLN	0	0.019	0.008	37.002	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	58	PHE	0	0.031	0.018	36.130	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	59	LEU	0	0.007	-0.004	34.429	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	60	ASN	0	-0.054	-0.045	32.684	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	61	ALA	0	0.045	0.024	31.347	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	62	ILE	0	-0.023	0.005	30.844	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	63	GLU	-1	-0.891	-0.953	29.191	-0.100	-0.100	0.000	0.000	0.000	0.000
40	A	64	PHE	0	-0.068	-0.009	25.074	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	65	VAL	0	0.032	0.004	25.987	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	66	LEU	0	-0.006	0.009	25.907	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	67	ARG	1	0.817	0.902	22.324	0.172	0.172	0.000	0.000	0.000	0.000
44	A	68	VAL	0	0.012	0.004	21.112	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	69	TYR	0	-0.033	-0.026	20.954	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	70	ARG	1	1.005	0.999	21.545	0.087	0.087	0.000	0.000	0.000	0.000
47	A	71	GLN	0	-0.063	-0.038	17.692	0.012	0.012	0.000	0.000	0.000	0.000
48	A	72	THR	0	-0.001	-0.014	16.756	-0.052	-0.052	0.000	0.000	0.000	0.000
49	A	73	GLU	-1	-0.871	-0.908	17.562	-0.140	-0.140	0.000	0.000	0.000	0.000
50	A	74	VAL	0	-0.009	-0.002	14.692	0.012	0.012	0.000	0.000	0.000	0.000
51	A	75	ILE	0	-0.025	-0.010	12.173	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	76	TYR	0	0.003	0.004	13.960	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	77	VAL	0	0.034	0.017	16.200	0.028	0.028	0.000	0.000	0.000	0.000
54	A	78	TYR	0	-0.041	-0.032	6.876	0.175	0.175	0.000	0.000	0.000	0.000
55	A	79	ALA	0	-0.002	-0.011	11.865	0.069	0.069	0.000	0.000	0.000	0.000
56	A	80	HIS	0	-0.004	0.002	12.836	0.066	0.066	0.000	0.000	0.000	0.000
57	A	81	LEU	0	0.035	0.015	15.121	0.041	0.041	0.000	0.000	0.000	0.000
58	A	82	LYS	1	0.867	0.947	7.144	-0.816	-0.816	0.000	0.000	0.000	0.000
59	A	83	ASN	0	-0.060	-0.033	12.885	0.037	0.037	0.000	0.000	0.000	0.000
60	A	84	ASP	-1	-0.858	-0.927	15.043	0.038	0.038	0.000	0.000	0.000	0.000
61	A	85	GLN	0	-0.109	-0.058	14.670	0.012	0.012	0.000	0.000	0.000	0.000
62	A	86	ASP	-1	-0.913	-0.952	13.668	0.396	0.396	0.000	0.000	0.000	0.000
63	A	87	THR	0	0.011	0.010	15.095	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	88	GLY	0	0.029	0.015	17.311	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	89	ASN	0	-0.079	-0.032	10.676	-0.072	-0.072	0.000	0.000	0.000	0.000
66	A	90	THR	0	0.019	0.000	12.392	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	91	ASP	-1	-0.916	-0.950	6.980	0.036	0.036	0.000	0.000	0.000	0.000
68	A	92	TYR	0	-0.009	-0.022	7.494	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	93	GLN	0	0.027	0.012	10.364	-0.115	-0.115	0.000	0.000	0.000	0.000
70	A	94	ALA	0	-0.043	-0.017	9.913	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	95	LEU	0	-0.049	-0.019	7.063	-0.106	-0.106	0.000	0.000	0.000	0.000
72	A	96	TYR	0	-0.023	-0.037	9.779	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	97	ALA	0	0.009	0.010	13.324	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	98	ARG	1	0.811	0.896	8.551	1.233	1.233	0.000	0.000	0.000	0.000
75	A	99	ALA	0	0.021	0.006	12.766	0.005	0.005	0.000	0.000	0.000	0.000
76	A	100	SER	0	0.012	0.004	14.395	0.031	0.031	0.000	0.000	0.000	0.000
77	A	101	SER	0	-0.019	-0.019	17.380	0.011	0.011	0.000	0.000	0.000	0.000
78	A	102	LEU	0	-0.119	-0.048	14.259	0.001	0.001	0.000	0.000	0.000	0.000
79	A	103	PHE	0	0.044	0.014	17.881	0.021	0.021	0.000	0.000	0.000	0.000
80	A	104	SER	0	-0.013	-0.014	20.121	0.017	0.017	0.000	0.000	0.000	0.000
81	A	105	LYS	1	0.885	0.947	17.886	0.413	0.413	0.000	0.000	0.000	0.000
82	A	106	VAL	0	-0.028	-0.025	19.999	0.015	0.015	0.000	0.000	0.000	0.000
83	A	107	SER	0	0.019	-0.006	22.974	0.022	0.022	0.000	0.000	0.000	0.000
84	A	108	GLU	-1	-0.899	-0.919	25.836	-0.140	-0.140	0.000	0.000	0.000	0.000
85	A	109	ALA	0	0.018	0.027	25.423	0.013	0.013	0.000	0.000	0.000	0.000
86	A	110	VAL	0	0.009	0.005	26.102	0.004	0.004	0.000	0.000	0.000	0.000
87	A	111	SER	0	-0.029	-0.017	28.777	0.015	0.015	0.000	0.000	0.000	0.000
88	A	112	TRP	0	-0.021	-0.021	30.208	0.014	0.014	0.000	0.000	0.000	0.000
89	A	113	PHE	0	0.017	0.010	31.977	0.008	0.008	0.000	0.000	0.000	0.000
90	A	114	GLU	-1	-0.786	-0.886	33.147	-0.078	-0.078	0.000	0.000	0.000	0.000
91	A	115	PRO	0	-0.018	-0.013	35.543	0.006	0.006	0.000	0.000	0.000	0.000
92	A	116	GLU	-1	-0.830	-0.915	36.947	-0.090	-0.090	0.000	0.000	0.000	0.000
93	A	117	ILE	0	-0.024	-0.013	35.662	0.005	0.005	0.000	0.000	0.000	0.000
94	A	118	LEU	0	-0.019	-0.003	39.528	0.005	0.005	0.000	0.000	0.000	0.000
95	A	119	GLN	0	-0.065	-0.021	41.384	0.001	0.001	0.000	0.000	0.000	0.000
96	A	120	LEU	0	-0.037	0.011	42.109	0.003	0.003	0.000	0.000	0.000	0.000
97	A	121	SER	0	-0.030	-0.039	45.107	0.000	0.000	0.000	0.000	0.000	0.000
98	A	122	ASP	-1	-0.765	-0.895	45.347	-0.046	-0.046	0.000	0.000	0.000	0.000
99	A	123	ASP	-1	-0.894	-0.921	46.546	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	124	GLN	0	-0.013	-0.006	46.603	0.000	0.000	0.000	0.000	0.000	0.000
101	A	125	ILE	0	0.024	0.028	41.445	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	126	TRP	0	-0.008	-0.020	40.856	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	127	GLN	0	-0.075	-0.044	45.471	0.004	0.004	0.000	0.000	0.000	0.000
104	A	128	TYR	0	-0.001	-0.022	41.831	0.002	0.002	0.000	0.000	0.000	0.000
105	A	129	PHE	0	0.018	0.003	38.506	0.000	0.000	0.000	0.000	0.000	0.000
106	A	130	LYS	1	0.791	0.900	43.189	0.037	0.037	0.000	0.000	0.000	0.000
107	A	131	GLU	-1	-0.910	-0.934	44.835	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	132	GLU	-1	-0.787	-0.874	39.043	-0.057	-0.057	0.000	0.000	0.000	0.000
109	A	133	PRO	0	0.031	0.008	40.634	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	134	LYS	1	0.791	0.871	35.680	0.059	0.059	0.000	0.000	0.000	0.000
111	A	135	LEU	0	0.016	0.014	36.018	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	136	GLU	-1	-0.803	-0.862	37.119	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	137	VAL	0	-0.052	-0.022	31.837	0.003	0.003	0.000	0.000	0.000	0.000
114	A	138	TYR	0	0.019	0.000	29.650	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	139	ARG	1	0.789	0.876	34.477	0.038	0.038	0.000	0.000	0.000	0.000
116	A	140	HIS	0	-0.024	-0.030	31.775	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	141	TYR	0	-0.034	-0.025	31.712	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	142	ILE	0	0.015	-0.005	34.585	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	143	GLN	0	-0.085	-0.058	37.511	0.001	0.001	0.000	0.000	0.000	0.000
120	A	144	GLN	0	0.056	0.022	35.215	0.002	0.002	0.000	0.000	0.000	0.000
121	A	145	ILE	0	-0.039	-0.009	34.542	0.000	0.000	0.000	0.000	0.000	0.000
122	A	146	VAL	0	-0.062	-0.030	38.205	0.001	0.001	0.000	0.000	0.000	0.000
123	A	147	ASP	-1	-0.857	-0.917	41.329	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	148	ASN	0	-0.015	-0.005	37.577	0.005	0.005	0.000	0.000	0.000	0.000
125	A	149	ARG	1	0.810	0.866	40.793	0.047	0.047	0.000	0.000	0.000	0.000
126	A	150	ALA	0	-0.061	-0.026	43.040	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	151	HIS	1	0.813	0.905	39.845	0.044	0.044	0.000	0.000	0.000	0.000
128	A	152	VAL	0	0.022	0.035	37.151	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	153	LEU	0	-0.068	-0.026	37.536	0.004	0.004	0.000	0.000	0.000	0.000
130	A	154	SER	0	0.001	-0.033	39.513	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	155	ALA	0	0.065	0.014	36.099	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	156	GLU	-1	-0.953	-0.966	35.407	-0.087	-0.087	0.000	0.000	0.000	0.000
133	A	157	GLN	0	0.020	0.022	35.862	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	158	GLU	-1	-0.705	-0.812	33.533	-0.086	-0.086	0.000	0.000	0.000	0.000
135	A	159	SER	0	-0.060	-0.041	31.458	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	160	LEU	0	-0.030	-0.031	30.896	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	161	LEU	0	-0.055	-0.033	31.568	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	162	ALA	0	0.007	0.019	27.910	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	163	GLY	0	-0.003	-0.004	26.849	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	164	ALA	0	-0.054	-0.027	26.873	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	165	GLY	0	0.029	0.015	26.274	0.007	0.007	0.000	0.000	0.000	0.000
142	A	166	GLU	-1	-0.729	-0.853	20.284	-0.230	-0.230	0.000	0.000	0.000	0.000
143	A	167	ILE	0	-0.080	-0.039	24.280	0.009	0.009	0.000	0.000	0.000	0.000
144	A	168	PHE	0	-0.072	-0.042	27.372	0.013	0.013	0.000	0.000	0.000	0.000
145	A	169	ASP	-1	-0.792	-0.882	24.944	-0.082	-0.082	0.000	0.000	0.000	0.000
146	A	170	ALA	0	0.042	0.032	23.998	0.010	0.010	0.000	0.000	0.000	0.000
147	A	171	SER	0	-0.090	-0.038	25.049	0.006	0.006	0.000	0.000	0.000	0.000
148	A	172	SER	0	0.068	0.020	25.592	0.014	0.014	0.000	0.000	0.000	0.000
149	A	173	ASP	-1	-0.813	-0.878	21.026	-0.088	-0.088	0.000	0.000	0.000	0.000
150	A	174	THR	0	-0.092	-0.062	22.702	0.010	0.010	0.000	0.000	0.000	0.000
151	A	175	PHE	0	-0.020	-0.013	25.025	0.011	0.011	0.000	0.000	0.000	0.000
152	A	176	ALA	0	0.043	0.030	21.769	0.011	0.011	0.000	0.000	0.000	0.000
153	A	177	VAL	0	-0.002	-0.006	20.158	0.017	0.017	0.000	0.000	0.000	0.000
154	A	178	LEU	0	0.008	0.009	22.149	0.014	0.014	0.000	0.000	0.000	0.000
155	A	179	ASN	0	-0.032	-0.018	25.735	0.004	0.004	0.000	0.000	0.000	0.000
156	A	180	ASN	0	-0.018	-0.008	21.075	0.008	0.008	0.000	0.000	0.000	0.000
157	A	181	ALA	0	-0.042	-0.006	20.368	0.022	0.022	0.000	0.000	0.000	0.000
158	A	182	ASP	-1	-0.915	-0.951	22.383	0.012	0.012	0.000	0.000	0.000	0.000
159	A	183	LEU	0	-0.080	-0.033	25.294	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	184	VAL	0	-0.016	0.000	27.340	0.012	0.012	0.000	0.000	0.000	0.000
161	A	185	PHE	0	0.011	-0.002	28.712	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	186	PRO	0	-0.014	0.002	32.766	0.004	0.004	0.000	0.000	0.000	0.000
163	A	187	THR	0	0.004	0.001	34.101	0.006	0.006	0.000	0.000	0.000	0.000
164	A	188	ILE	0	-0.047	-0.025	35.980	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	189	GLU	-1	-0.891	-0.922	38.217	0.056	0.056	0.000	0.000	0.000	0.000
166	A	190	GLY	0	0.040	0.015	38.182	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	191	GLU	-1	-0.805	-0.870	38.758	0.069	0.069	0.000	0.000	0.000	0.000
168	A	192	ASN	0	-0.152	-0.079	39.628	0.001	0.001	0.000	0.000	0.000	0.000
169	A	193	GLY	0	0.009	0.016	41.748	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	194	GLU	-1	-0.854	-0.928	36.534	0.079	0.079	0.000	0.000	0.000	0.000
171	A	195	ILE	0	-0.029	-0.021	34.924	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	196	VAL	0	0.008	0.012	33.365	0.007	0.007	0.000	0.000	0.000	0.000
173	A	197	GLN	0	-0.044	-0.034	29.735	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	198	LEU	0	-0.017	0.005	31.073	0.007	0.007	0.000	0.000	0.000	0.000
175	A	199	SER	0	0.023	0.004	26.571	0.005	0.005	0.000	0.000	0.000	0.000
176	A	200	HIS	0	0.028	0.000	25.416	0.003	0.003	0.000	0.000	0.000	0.000
177	A	201	GLY	0	-0.011	0.005	25.496	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	202	VAL	0	-0.005	0.000	26.368	0.004	0.004	0.000	0.000	0.000	0.000
179	A	203	TYR	0	0.006	-0.010	29.767	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	204	GLY	0	0.034	0.017	31.213	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	205	GLN	0	0.078	0.040	30.165	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	206	LEU	0	-0.048	-0.026	33.859	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	207	LEU	0	-0.054	-0.031	35.896	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	208	GLU	-1	-0.897	-0.951	34.143	0.082	0.082	0.000	0.000	0.000	0.000
185	A	209	SER	0	-0.045	-0.047	38.136	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	210	THR	0	0.027	0.009	39.740	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	211	ASP	-1	-0.811	-0.895	42.580	0.048	0.048	0.000	0.000	0.000	0.000
188	A	212	ARG	1	0.811	0.851	43.066	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	213	ARG	1	0.703	0.826	42.406	-0.057	-0.057	0.000	0.000	0.000	0.000
190	A	214	VAL	0	-0.006	0.003	38.664	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	215	ARG	1	0.842	0.924	40.008	-0.050	-0.050	0.000	0.000	0.000	0.000
192	A	216	GLU	-1	-0.847	-0.880	40.682	0.033	0.033	0.000	0.000	0.000	0.000
193	A	217	ALA	0	-0.017	-0.013	40.995	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	218	ALA	0	0.033	0.009	36.263	0.000	0.000	0.000	0.000	0.000	0.000
195	A	219	PHE	0	0.000	0.000	37.151	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	220	LYS	1	0.849	0.909	38.838	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	221	GLY	0	0.006	0.013	38.032	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	222	LEU	0	-0.003	0.002	31.647	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	223	TYR	0	0.051	0.010	35.607	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	224	SER	0	-0.069	-0.028	38.109	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	225	VAL	0	0.034	0.017	32.529	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	226	TYR	0	0.006	-0.021	29.851	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	227	GLU	-1	-0.895	-0.938	35.769	0.010	0.010	0.000	0.000	0.000	0.000
204	A	228	GLN	0	-0.057	-0.027	36.161	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	229	PHE	0	-0.016	-0.016	32.900	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	230	ARG	1	0.856	0.945	34.989	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	231	ASN	0	0.014	0.002	37.128	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	232	THR	0	0.027	0.019	31.165	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	233	PHE	0	0.061	0.040	29.574	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	234	ALA	0	0.010	0.006	33.606	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	235	SER	0	-0.024	-0.003	34.204	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	236	THR	0	-0.026	-0.001	29.294	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	237	LEU	0	0.042	0.033	31.780	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	238	GLY	0	0.035	0.009	33.475	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	239	THR	0	-0.086	-0.059	31.611	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	240	HIS	0	0.025	0.021	28.751	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	241	ILE	0	0.027	0.018	32.224	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	242	LYS	1	0.817	0.891	35.752	0.032	0.032	0.000	0.000	0.000	0.000
219	A	243	GLY	0	0.016	0.015	32.916	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	244	HIS	0	-0.040	-0.031	32.213	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	245	ASN	0	-0.022	-0.027	35.412	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	246	PHE	0	-0.057	-0.028	35.936	0.000	0.000	0.000	0.000	0.000	0.000
223	A	247	LYS	1	0.868	0.929	29.295	0.077	0.077	0.000	0.000	0.000	0.000
224	A	248	ALA	0	0.030	0.024	36.272	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	249	LYS	1	0.957	0.979	39.187	0.041	0.041	0.000	0.000	0.000	0.000
226	A	250	VAL	0	-0.096	-0.055	37.549	0.001	0.001	0.000	0.000	0.000	0.000
227	A	251	ARG	1	0.815	0.881	33.616	0.073	0.073	0.000	0.000	0.000	0.000
228	A	252	ASN	0	-0.067	-0.027	40.454	0.002	0.002	0.000	0.000	0.000	0.000
229	A	253	TYR	0	-0.028	-0.009	38.054	0.000	0.000	0.000	0.000	0.000	0.000
230	A	254	SER	0	-0.119	-0.083	43.045	0.001	0.001	0.000	0.000	0.000	0.000
231	A	255	SER	0	0.008	-0.001	43.756	0.001	0.001	0.000	0.000	0.000	0.000
232	A	256	ALA	0	0.042	0.008	38.672	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	257	ARG	1	0.736	0.831	38.784	0.010	0.010	0.000	0.000	0.000	0.000
234	A	258	GLU	-1	-0.820	-0.880	40.100	-0.031	-0.031	0.000	0.000	0.000	0.000
235	A	259	ALA	0	-0.006	0.012	37.425	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	260	SER	0	-0.050	-0.026	34.652	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	261	LEU	0	-0.017	-0.011	36.069	0.001	0.001	0.000	0.000	0.000	0.000
238	A	262	SER	0	-0.053	-0.043	38.631	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	263	ASN	0	-0.033	-0.005	33.935	0.001	0.001	0.000	0.000	0.000	0.000
240	A	264	ASN	0	-0.021	-0.011	32.423	0.003	0.003	0.000	0.000	0.000	0.000
241	A	265	HIS	0	-0.044	-0.041	36.265	0.002	0.002	0.000	0.000	0.000	0.000
242	A	266	ILE	0	-0.011	0.003	37.137	0.003	0.003	0.000	0.000	0.000	0.000
243	A	267	PRO	0	-0.004	-0.012	41.110	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	268	GLU	-1	-0.723	-0.852	43.552	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	269	SER	0	0.018	0.009	44.959	0.002	0.002	0.000	0.000	0.000	0.000
246	A	270	VAL	0	0.014	0.016	42.265	0.002	0.002	0.000	0.000	0.000	0.000
247	A	271	TYR	0	-0.038	-0.025	39.237	0.002	0.002	0.000	0.000	0.000	0.000
248	A	272	ASP	-1	-0.813	-0.882	44.143	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	273	THR	0	-0.029	-0.021	47.653	0.002	0.002	0.000	0.000	0.000	0.000
250	A	274	LEU	0	-0.014	-0.007	41.855	0.002	0.002	0.000	0.000	0.000	0.000
251	A	275	VAL	0	-0.001	0.001	44.940	0.002	0.002	0.000	0.000	0.000	0.000
252	A	276	ASP	-1	-0.885	-0.933	47.134	0.001	0.001	0.000	0.000	0.000	0.000
253	A	277	VAL	0	-0.046	-0.026	49.355	0.001	0.001	0.000	0.000	0.000	0.000
254	A	278	VAL	0	0.001	0.007	45.242	0.002	0.002	0.000	0.000	0.000	0.000
255	A	279	ASN	0	-0.039	-0.040	48.429	0.001	0.001	0.000	0.000	0.000	0.000
256	A	280	LYS	1	0.747	0.872	51.027	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	281	HIS	0	-0.003	-0.014	51.124	0.000	0.000	0.000	0.000	0.000	0.000
258	A	282	LEU	0	0.020	0.031	48.228	0.002	0.002	0.000	0.000	0.000	0.000
259	A	283	PRO	0	0.000	-0.008	51.403	0.001	0.001	0.000	0.000	0.000	0.000
260	A	284	LEU	0	-0.018	0.010	51.392	0.001	0.001	0.000	0.000	0.000	0.000
261	A	285	LEU	0	0.013	0.014	45.711	0.002	0.002	0.000	0.000	0.000	0.000
262	A	286	HIS	0	-0.045	-0.025	49.865	0.001	0.001	0.000	0.000	0.000	0.000
263	A	287	ARG	1	0.798	0.864	52.593	-0.019	-0.019	0.000	0.000	0.000	0.000
264	A	288	TYR	0	-0.009	-0.016	45.421	0.001	0.001	0.000	0.000	0.000	0.000
265	A	289	MET	0	-0.042	-0.012	46.252	0.003	0.003	0.000	0.000	0.000	0.000
266	A	290	GLU	-1	-0.856	-0.952	50.472	0.023	0.023	0.000	0.000	0.000	0.000
267	A	291	LEU	0	-0.053	-0.010	51.390	0.001	0.001	0.000	0.000	0.000	0.000
268	A	292	ARG	1	0.822	0.893	43.272	-0.042	-0.042	0.000	0.000	0.000	0.000
269	A	293	LYS	1	0.760	0.877	50.237	-0.022	-0.022	0.000	0.000	0.000	0.000
270	A	294	ARG	1	0.805	0.877	52.753	-0.025	-0.025	0.000	0.000	0.000	0.000
271	A	295	LEU	0	0.000	-0.003	49.933	0.000	0.000	0.000	0.000	0.000	0.000
272	A	296	LEU	0	-0.040	-0.014	47.013	0.002	0.002	0.000	0.000	0.000	0.000
273	A	297	GLU	-1	-0.970	-0.974	51.235	0.032	0.032	0.000	0.000	0.000	0.000
274	A	298	VAL	0	-0.082	-0.028	50.339	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	299	GLU	-1	-0.891	-0.946	53.715	0.021	0.021	0.000	0.000	0.000	0.000
276	A	300	LYS	1	0.801	0.899	53.414	-0.022	-0.022	0.000	0.000	0.000	0.000
277	A	301	LEU	0	0.007	0.021	48.204	0.002	0.002	0.000	0.000	0.000	0.000
278	A	302	HIS	1	0.844	0.899	46.441	-0.031	-0.031	0.000	0.000	0.000	0.000
279	A	303	MET	0	0.076	0.044	42.373	0.001	0.001	0.000	0.000	0.000	0.000
280	A	304	TYR	0	-0.069	-0.064	41.672	0.002	0.002	0.000	0.000	0.000	0.000
281	A	305	ASP	-1	-0.710	-0.820	42.726	0.041	0.041	0.000	0.000	0.000	0.000
282	A	306	LEU	0	-0.027	-0.013	42.471	0.000	0.000	0.000	0.000	0.000	0.000
283	A	307	TYR	0	-0.007	-0.003	37.524	0.000	0.000	0.000	0.000	0.000	0.000
284	A	308	THR	0	-0.027	0.010	39.714	0.002	0.002	0.000	0.000	0.000	0.000
285	A	309	PRO	0	0.018	0.002	40.198	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	310	VAL	0	0.013	0.003	42.836	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	311	LEU	0	-0.016	-0.007	45.574	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	312	GLY	0	-0.023	-0.010	43.810	0.000	0.000	0.000	0.000	0.000	0.000
289	A	313	GLU	-1	-0.765	-0.873	41.185	0.068	0.068	0.000	0.000	0.000	0.000
290	A	314	ALA	0	-0.005	0.000	43.548	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	315	PRO	0	-0.065	-0.046	44.996	0.003	0.003	0.000	0.000	0.000	0.000
292	A	316	ILE	0	-0.018	-0.011	42.967	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	317	THR	0	-0.007	-0.008	41.150	0.001	0.001	0.000	0.000	0.000	0.000
294	A	318	PHE	0	-0.058	-0.017	39.462	0.004	0.004	0.000	0.000	0.000	0.000
295	A	319	THR	0	0.012	0.001	33.653	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	320	TYR	0	0.000	-0.005	34.315	0.004	0.004	0.000	0.000	0.000	0.000
297	A	321	GLU	-1	-0.910	-0.970	36.487	0.082	0.082	0.000	0.000	0.000	0.000
298	A	322	GLU	-1	-0.943	-0.958	38.520	0.060	0.060	0.000	0.000	0.000	0.000
299	A	323	ALA	0	0.001	0.003	37.818	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	324	LYS	1	0.886	0.936	34.334	-0.077	-0.077	0.000	0.000	0.000	0.000
301	A	325	GLU	-1	-0.888	-0.938	38.934	0.047	0.047	0.000	0.000	0.000	0.000
302	A	326	LYS	1	0.887	0.934	42.703	-0.050	-0.050	0.000	0.000	0.000	0.000
303	A	327	ALA	0	0.017	0.011	38.732	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	328	LEU	0	-0.001	-0.007	39.240	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	329	GLU	-1	-0.874	-0.922	42.072	0.035	0.035	0.000	0.000	0.000	0.000
306	A	330	ALA	0	0.001	-0.003	42.764	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	331	LEU	0	0.021	0.001	38.392	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	332	LYS	1	0.865	0.945	43.090	-0.039	-0.039	0.000	0.000	0.000	0.000
309	A	333	PRO	0	-0.031	-0.026	46.136	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	334	MET	0	-0.012	0.009	40.890	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	335	GLY	0	-0.002	0.003	44.922	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	336	GLU	-1	-0.943	-0.986	44.520	0.032	0.032	0.000	0.000	0.000	0.000
313	A	337	GLU	-1	-0.849	-0.921	41.366	0.020	0.020	0.000	0.000	0.000	0.000
314	A	338	TYR	0	0.036	-0.009	37.730	0.001	0.001	0.000	0.000	0.000	0.000
315	A	339	MET	0	-0.044	-0.004	39.624	0.003	0.003	0.000	0.000	0.000	0.000
316	A	340	ALA	0	-0.069	-0.019	40.458	0.003	0.003	0.000	0.000	0.000	0.000
317	A	341	ILE	0	-0.052	-0.013	35.577	0.004	0.004	0.000	0.000	0.000	0.000
318	A	382	THR	0	-0.029	-0.019	36.202	0.001	0.001	0.000	0.000	0.000	0.000
319	A	383	LEU	0	-0.035	-0.028	38.399	0.000	0.000	0.000	0.000	0.000	0.000
320	A	384	ASP	-1	-0.761	-0.878	35.748	0.069	0.069	0.000	0.000	0.000	0.000
321	A	385	GLN	0	-0.013	0.016	32.521	0.000	0.000	0.000	0.000	0.000	0.000
322	A	386	LEU	0	-0.026	-0.001	35.059	0.001	0.001	0.000	0.000	0.000	0.000
323	A	387	PHE	0	0.016	-0.007	37.046	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	388	THR	0	-0.013	-0.008	30.620	0.000	0.000	0.000	0.000	0.000	0.000
325	A	389	LEU	0	-0.014	-0.005	32.753	0.000	0.000	0.000	0.000	0.000	0.000
326	A	390	VAL	0	-0.021	-0.012	33.878	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	391	HIS	0	-0.019	-0.007	30.496	0.000	0.000	0.000	0.000	0.000	0.000
328	A	392	GLU	-1	-0.902	-0.963	28.075	0.107	0.107	0.000	0.000	0.000	0.000
329	A	393	MET	0	-0.034	-0.007	31.096	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	394	GLY	0	0.047	0.028	33.699	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	395	HIS	0	0.004	0.006	26.177	0.002	0.002	0.000	0.000	0.000	0.000
332	A	396	SER	0	-0.006	0.003	29.552	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	397	VAL	0	-0.044	-0.023	30.597	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	398	HIS	0	0.011	0.000	30.916	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	399	SER	0	-0.012	-0.019	27.413	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	400	TYR	0	-0.076	-0.014	29.155	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	401	PHE	0	-0.025	-0.014	31.157	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	402	THR	0	-0.093	-0.034	27.658	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	415	ILE	0	0.036	0.013	26.967	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	416	PHE	0	0.063	0.018	29.163	0.004	0.004	0.000	0.000	0.000	0.000
341	A	417	LEU	0	0.009	0.003	32.828	0.003	0.003	0.000	0.000	0.000	0.000
342	A	418	ALA	0	0.033	0.030	30.189	0.000	0.000	0.000	0.000	0.000	0.000
343	A	419	GLU	-1	-0.842	-0.915	31.036	0.057	0.057	0.000	0.000	0.000	0.000
344	A	420	ILE	0	-0.019	-0.004	33.006	0.002	0.002	0.000	0.000	0.000	0.000
345	A	421	ALA	0	0.018	0.039	34.417	0.001	0.001	0.000	0.000	0.000	0.000
346	A	422	SER	0	0.006	0.011	32.146	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	423	THR	0	0.032	0.006	35.080	0.001	0.001	0.000	0.000	0.000	0.000
348	A	424	THR	0	-0.057	-0.039	37.676	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	425	ASN	0	-0.014	0.001	37.418	0.001	0.001	0.000	0.000	0.000	0.000
350	A	426	GLU	-1	-0.833	-0.924	36.354	0.058	0.058	0.000	0.000	0.000	0.000
351	A	427	ASN	0	-0.046	-0.026	39.734	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	428	ILE	0	0.001	0.002	42.803	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	429	LEU	0	-0.007	0.005	39.945	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	430	THR	0	-0.054	-0.044	42.936	0.000	0.000	0.000	0.000	0.000	0.000
355	A	431	GLU	-1	-0.825	-0.901	45.082	0.028	0.028	0.000	0.000	0.000	0.000
356	A	432	TYR	0	0.022	-0.014	46.058	0.000	0.000	0.000	0.000	0.000	0.000
357	A	433	LEU	0	-0.022	-0.001	43.441	0.000	0.000	0.000	0.000	0.000	0.000
358	A	434	LEU	0	-0.006	-0.002	47.961	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	435	GLU	-1	-0.961	-0.958	50.793	0.027	0.027	0.000	0.000	0.000	0.000
360	A	436	THR	0	-0.104	-0.064	49.789	0.000	0.000	0.000	0.000	0.000	0.000
361	A	437	GLU	-1	-0.868	-0.913	47.775	0.046	0.046	0.000	0.000	0.000	0.000
362	A	438	LYS	1	0.949	0.961	51.467	-0.037	-0.037	0.000	0.000	0.000	0.000
363	A	439	ASP	-1	-0.833	-0.878	51.965	0.039	0.039	0.000	0.000	0.000	0.000
364	A	440	PRO	0	0.050	0.012	52.571	0.001	0.001	0.000	0.000	0.000	0.000
365	A	441	ARG	1	0.879	0.901	50.015	-0.041	-0.041	0.000	0.000	0.000	0.000
366	A	442	VAL	0	0.005	-0.001	47.228	0.001	0.001	0.000	0.000	0.000	0.000
367	A	443	ARG	1	0.755	0.851	48.075	-0.031	-0.031	0.000	0.000	0.000	0.000
368	A	444	ALA	0	0.047	0.015	49.469	0.000	0.000	0.000	0.000	0.000	0.000
369	A	445	TYR	0	-0.055	-0.036	39.831	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	446	VAL	0	0.021	0.009	44.350	0.001	0.001	0.000	0.000	0.000	0.000
371	A	447	LEU	0	-0.011	-0.009	45.669	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	448	ASN	0	0.032	0.018	44.170	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	449	HIS	0	-0.029	0.004	37.998	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	450	TYR	0	0.030	0.012	42.004	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	451	LEU	0	-0.019	-0.002	43.691	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	452	ASP	-1	-0.803	-0.894	41.134	0.044	0.044	0.000	0.000	0.000	0.000
377	A	453	GLY	0	0.093	0.051	39.391	0.000	0.000	0.000	0.000	0.000	0.000
378	A	454	PHE	0	0.012	0.007	40.128	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	455	LYS	1	0.801	0.889	41.099	-0.045	-0.045	0.000	0.000	0.000	0.000
380	A	456	GLY	0	-0.019	-0.007	38.546	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	457	THR	0	-0.009	-0.019	36.559	0.000	0.000	0.000	0.000	0.000	0.000
382	A	458	VAL	0	0.005	0.001	38.602	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	459	PHE	0	0.015	0.025	41.782	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	460	ARG	1	0.853	0.910	37.029	-0.037	-0.037	0.000	0.000	0.000	0.000
385	A	461	GLN	0	0.010	0.001	35.264	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	462	THR	0	0.028	-0.008	38.610	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	463	GLN	0	0.015	0.036	41.515	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	464	PHE	0	-0.030	-0.025	35.242	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	465	ALA	0	0.055	0.031	39.202	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	466	GLU	-1	-0.756	-0.834	40.122	0.002	0.002	0.000	0.000	0.000	0.000
391	A	467	PHE	0	0.007	-0.016	39.209	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	468	GLU	-1	-0.814	-0.913	34.903	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	469	HIS	0	0.077	0.054	39.115	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	470	PHE	0	-0.012	0.014	41.965	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	471	MET	0	-0.015	0.002	37.110	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	472	HIS	0	0.046	0.022	36.231	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	473	THR	0	0.032	-0.005	40.927	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	474	GLU	-1	-0.848	-0.897	44.201	-0.012	-0.012	0.000	0.000	0.000	0.000
399	A	475	ASP	-1	-0.806	-0.902	40.691	-0.032	-0.032	0.000	0.000	0.000	0.000
400	A	476	GLU	-1	-0.964	-0.975	43.128	-0.025	-0.025	0.000	0.000	0.000	0.000
401	A	477	LYS	1	0.800	0.891	44.495	0.012	0.012	0.000	0.000	0.000	0.000
402	A	478	GLY	0	-0.039	-0.006	45.683	0.000	0.000	0.000	0.000	0.000	0.000
403	A	479	VAL	0	-0.049	-0.014	46.688	0.000	0.000	0.000	0.000	0.000	0.000
404	A	480	PRO	0	-0.042	-0.038	44.258	0.000	0.000	0.000	0.000	0.000	0.000
405	A	481	LEU	0	0.056	0.050	39.318	0.002	0.002	0.000	0.000	0.000	0.000
406	A	482	THR	0	-0.032	-0.017	40.774	0.000	0.000	0.000	0.000	0.000	0.000
407	A	483	SER	0	0.051	-0.002	39.665	0.001	0.001	0.000	0.000	0.000	0.000
408	A	484	GLU	-1	-0.992	-0.970	41.226	0.000	0.000	0.000	0.000	0.000	0.000
409	A	485	TYR	0	-0.044	-0.046	44.916	0.003	0.003	0.000	0.000	0.000	0.000
410	A	486	LEU	0	0.052	0.028	38.747	0.001	0.001	0.000	0.000	0.000	0.000
411	A	487	SER	0	0.022	-0.002	42.107	0.003	0.003	0.000	0.000	0.000	0.000
412	A	488	ASP	-1	-0.867	-0.924	43.580	0.006	0.006	0.000	0.000	0.000	0.000
413	A	489	SER	0	-0.048	-0.026	45.336	0.001	0.001	0.000	0.000	0.000	0.000
414	A	490	TYR	0	-0.022	-0.026	39.891	0.000	0.000	0.000	0.000	0.000	0.000
415	A	491	GLY	0	-0.002	-0.002	44.398	0.002	0.002	0.000	0.000	0.000	0.000
416	A	492	LYS	1	0.883	0.943	46.836	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	493	LEU	0	-0.032	0.004	43.703	0.001	0.001	0.000	0.000	0.000	0.000
418	A	494	ASN	0	0.020	-0.022	43.842	0.002	0.002	0.000	0.000	0.000	0.000
419	A	495	ALA	0	0.020	0.009	46.236	0.001	0.001	0.000	0.000	0.000	0.000
420	A	496	LYS	1	0.740	0.849	48.788	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	497	TYR	0	-0.013	-0.036	45.060	0.001	0.001	0.000	0.000	0.000	0.000
422	A	498	TYR	0	-0.028	-0.036	42.567	0.002	0.002	0.000	0.000	0.000	0.000
423	A	499	GLY	0	0.027	0.029	48.912	0.001	0.001	0.000	0.000	0.000	0.000
424	A	500	PRO	0	-0.034	-0.038	52.246	0.001	0.001	0.000	0.000	0.000	0.000
425	A	501	ALA	0	0.045	0.041	52.207	0.000	0.000	0.000	0.000	0.000	0.000
426	A	502	VAL	0	-0.026	-0.010	47.232	0.002	0.002	0.000	0.000	0.000	0.000
427	A	503	GLU	-1	-0.816	-0.915	50.682	0.021	0.021	0.000	0.000	0.000	0.000
428	A	504	GLU	-1	-0.949	-0.984	49.151	0.014	0.014	0.000	0.000	0.000	0.000
429	A	505	ASP	-1	-0.819	-0.881	45.245	0.029	0.029	0.000	0.000	0.000	0.000
430	A	506	PRO	0	-0.033	-0.021	46.094	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	507	GLU	-1	-0.828	-0.937	41.644	0.025	0.025	0.000	0.000	0.000	0.000
432	A	508	ILE	0	-0.007	0.004	40.399	0.000	0.000	0.000	0.000	0.000	0.000
433	A	509	LYS	1	0.871	0.925	41.811	-0.011	-0.011	0.000	0.000	0.000	0.000
434	A	510	PHE	0	0.034	0.004	38.882	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	511	GLU	-1	-0.792	-0.834	36.849	0.033	0.033	0.000	0.000	0.000	0.000
436	A	512	TRP	0	0.005	-0.017	36.003	0.001	0.001	0.000	0.000	0.000	0.000
437	A	513	SER	0	-0.090	-0.051	34.399	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	514	ARG	1	0.933	0.962	31.599	-0.044	-0.044	0.000	0.000	0.000	0.000
439	A	515	ILE	0	-0.026	0.002	31.879	0.007	0.007	0.000	0.000	0.000	0.000
440	A	516	PRO	0	0.047	0.010	26.903	-0.007	-0.007	0.000	0.000	0.000	0.000
441	A	517	HIS	0	0.037	0.023	29.083	-0.005	-0.005	0.000	0.000	0.000	0.000
442	A	518	PHE	0	-0.029	-0.011	30.866	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	519	TYR	0	-0.003	-0.017	27.956	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	520	TYR	0	0.005	0.020	25.909	-0.005	-0.005	0.000	0.000	0.000	0.000
445	A	521	ASN	0	0.041	-0.005	29.650	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	522	TYR	0	-0.010	-0.005	32.722	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	523	TYR	0	-0.014	0.008	29.344	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	524	VAL	0	0.023	0.003	33.683	0.003	0.003	0.000	0.000	0.000	0.000
449	A	525	PHE	0	0.031	0.007	35.336	0.004	0.004	0.000	0.000	0.000	0.000
450	A	526	GLN	0	0.017	0.024	33.176	0.004	0.004	0.000	0.000	0.000	0.000
451	A	527	TYR	0	0.013	0.008	30.278	0.002	0.002	0.000	0.000	0.000	0.000
452	A	528	SER	0	0.043	0.013	36.436	0.002	0.002	0.000	0.000	0.000	0.000
453	A	529	THR	0	-0.036	-0.017	39.701	0.000	0.000	0.000	0.000	0.000	0.000
454	A	530	GLY	0	0.056	0.026	37.736	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	531	PHE	0	0.026	0.012	38.818	0.001	0.001	0.000	0.000	0.000	0.000
456	A	532	SER	0	-0.035	-0.033	40.274	0.000	0.000	0.000	0.000	0.000	0.000
457	A	533	ALA	0	-0.016	-0.013	41.094	0.000	0.000	0.000	0.000	0.000	0.000
458	A	534	ALA	0	0.039	0.016	39.561	0.000	0.000	0.000	0.000	0.000	0.000
459	A	535	SER	0	0.003	0.009	41.697	0.001	0.001	0.000	0.000	0.000	0.000
460	A	536	ALA	0	0.004	-0.005	44.819	0.000	0.000	0.000	0.000	0.000	0.000
461	A	537	LEU	0	-0.024	-0.019	41.593	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	538	ALA	0	0.024	0.016	43.924	0.000	0.000	0.000	0.000	0.000	0.000
463	A	539	LYS	1	0.828	0.918	45.643	-0.015	-0.015	0.000	0.000	0.000	0.000
464	A	540	LYS	1	0.808	0.902	48.098	-0.011	-0.011	0.000	0.000	0.000	0.000
465	A	541	ILE	0	-0.021	-0.010	44.337	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	542	LEU	0	-0.029	-0.022	47.244	0.000	0.000	0.000	0.000	0.000	0.000
467	A	543	ASN	0	-0.086	-0.037	50.324	0.000	0.000	0.000	0.000	0.000	0.000
468	A	544	GLN	0	-0.038	-0.019	52.200	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	545	GLU	-1	-0.829	-0.899	51.990	0.011	0.011	0.000	0.000	0.000	0.000
470	A	546	PRO	0	-0.039	-0.020	52.483	0.000	0.000	0.000	0.000	0.000	0.000
471	A	547	GLU	-1	-0.886	-0.943	51.566	0.009	0.009	0.000	0.000	0.000	0.000
472	A	548	ALA	0	-0.013	0.005	48.618	0.000	0.000	0.000	0.000	0.000	0.000
473	A	549	LEU	0	0.015	0.005	46.088	0.000	0.000	0.000	0.000	0.000	0.000
474	A	550	GLU	-1	-0.947	-0.963	45.498	0.009	0.009	0.000	0.000	0.000	0.000
475	A	551	ASN	0	-0.031	-0.038	45.218	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	552	TYR	0	0.024	0.005	39.521	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	553	LEU	0	0.006	-0.003	41.058	0.001	0.001	0.000	0.000	0.000	0.000
478	A	554	ALA	0	-0.048	-0.020	40.499	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	555	TYR	0	-0.056	-0.053	36.002	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	556	LEU	0	-0.040	-0.018	35.934	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	557	LYS	1	0.783	0.875	35.808	-0.016	-0.016	0.000	0.000	0.000	0.000
482	A	558	ALA	0	-0.067	-0.012	37.046	-0.003	-0.003	0.000	0.000	0.000	0.000
483	A	559	GLY	0	0.052	0.033	33.273	-0.003	-0.003	0.000	0.000	0.000	0.000
484	A	560	ASN	0	-0.064	-0.044	28.780	0.003	0.003	0.000	0.000	0.000	0.000
485	A	561	SER	0	0.004	-0.006	31.935	-0.005	-0.005	0.000	0.000	0.000	0.000
486	A	562	ASP	-1	-0.810	-0.886	33.046	-0.036	-0.036	0.000	0.000	0.000	0.000
487	A	563	TYR	0	-0.032	0.002	34.827	0.000	0.000	0.000	0.000	0.000	0.000
488	A	564	PRO	0	0.065	0.031	36.556	0.004	0.004	0.000	0.000	0.000	0.000
489	A	565	VAL	0	0.036	0.005	38.395	0.003	0.003	0.000	0.000	0.000	0.000
490	A	566	GLU	-1	-0.881	-0.952	41.405	-0.011	-0.011	0.000	0.000	0.000	0.000
491	A	567	VAL	0	-0.049	-0.023	38.298	0.001	0.001	0.000	0.000	0.000	0.000
492	A	568	MET	0	0.028	0.020	39.275	0.003	0.003	0.000	0.000	0.000	0.000
493	A	569	LYS	1	0.868	0.936	42.888	0.005	0.005	0.000	0.000	0.000	0.000
494	A	570	LYS	1	0.886	0.945	41.952	0.008	0.008	0.000	0.000	0.000	0.000
495	A	571	ALA	0	0.024	0.031	43.115	0.001	0.001	0.000	0.000	0.000	0.000
496	A	572	GLY	0	0.021	0.006	45.275	0.002	0.002	0.000	0.000	0.000	0.000
497	A	573	VAL	0	-0.049	-0.039	44.885	0.001	0.001	0.000	0.000	0.000	0.000
498	A	574	ASP	-1	-0.822	-0.900	45.900	-0.004	-0.004	0.000	0.000	0.000	0.000
499	A	575	MET	0	0.057	0.029	40.296	0.000	0.000	0.000	0.000	0.000	0.000
500	A	576	THR	0	-0.076	-0.051	45.710	0.000	0.000	0.000	0.000	0.000	0.000
501	A	577	GLN	0	-0.042	-0.018	48.319	0.000	0.000	0.000	0.000	0.000	0.000
502	A	578	ALA	0	0.063	0.017	49.829	0.001	0.001	0.000	0.000	0.000	0.000
503	A	579	ALA	0	0.002	0.002	50.844	0.001	0.001	0.000	0.000	0.000	0.000
504	A	580	TYR	0	0.007	0.014	43.900	0.002	0.002	0.000	0.000	0.000	0.000
505	A	581	ILE	0	0.028	0.019	46.086	0.002	0.002	0.000	0.000	0.000	0.000
506	A	582	GLU	-1	-0.877	-0.942	48.349	0.009	0.009	0.000	0.000	0.000	0.000
507	A	583	ASP	-1	-0.821	-0.900	50.174	0.015	0.015	0.000	0.000	0.000	0.000
508	A	584	ALA	0	-0.011	0.002	46.585	0.002	0.002	0.000	0.000	0.000	0.000
509	A	585	MET	0	-0.029	-0.008	47.574	0.002	0.002	0.000	0.000	0.000	0.000
510	A	586	SER	0	-0.015	-0.002	50.765	0.000	0.000	0.000	0.000	0.000	0.000
511	A	587	MET	0	-0.032	-0.005	47.996	0.002	0.002	0.000	0.000	0.000	0.000
512	A	588	PHE	0	-0.017	-0.004	46.748	0.002	0.002	0.000	0.000	0.000	0.000
513	A	589	GLU	-1	-0.859	-0.922	50.021	0.018	0.018	0.000	0.000	0.000	0.000
514	A	590	GLN	0	-0.016	-0.012	53.203	0.000	0.000	0.000	0.000	0.000	0.000
515	A	591	ARG	1	0.886	0.927	46.564	-0.030	-0.030	0.000	0.000	0.000	0.000
516	A	592	LEU	0	0.007	0.012	51.369	0.001	0.001	0.000	0.000	0.000	0.000
517	A	593	ASN	0	0.017	0.008	52.821	0.000	0.000	0.000	0.000	0.000	0.000
518	A	594	GLU	-1	-0.845	-0.896	54.123	0.030	0.030	0.000	0.000	0.000	0.000
519	A	595	LEU	0	-0.002	0.002	49.656	0.001	0.001	0.000	0.000	0.000	0.000
520	A	596	GLU	-1	-0.810	-0.892	53.746	0.024	0.024	0.000	0.000	0.000	0.000
521	A	597	GLU	-1	-0.834	-0.904	56.462	0.022	0.022	0.000	0.000	0.000	0.000
522	A	598	LEU	0	-0.125	-0.055	53.234	0.000	0.000	0.000	0.000	0.000	0.000
523	A	599	ILE	0	0.021	0.005	52.780	0.001	0.001	0.000	0.000	0.000	0.000
524	A	600	ASP	-1	-0.920	-0.958	56.815	0.024	0.024	0.000	0.000	0.000	0.000
525	A	601	ARG	1	0.697	0.837	59.738	-0.026	-0.026	0.000	0.000	0.000	0.000
526	A	602	GLU	-1	-1.043	-1.000	55.298	0.034	0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:LEU)