FMO DATABASE

FMODB ID: J2Q99

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	526
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10952277.326515
FMO2-HF: Nuclear repulsion	10740663.179117
FMO2-HF: Total energy	-211614.147398
FMO2-MP2: Total energy	-212239.605563

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.
-11.308	-13.386	17.867	-7.875	-7.914	-0.057

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 : 0.017 / q_NPA : -0.026

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	-0.853	-0.948	1.849	-14.680	-15.148	9.177	-4.466	-4.242	-0.045
4	A	28	GLN	0	-0.059	-0.014	1.912	2.246	0.473	8.658	-3.937	-2.948	-0.012
5	A	29	GLU	-1	-0.824	-0.895	3.071	0.272	0.317	0.033	0.537	-0.616	0.000
6	A	30	PHE	0	-0.015	0.000	5.022	0.800	0.918	-0.001	-0.009	-0.108	0.000
7	A	31	ASP	-1	-0.911	-0.966	6.026	-1.280	-1.280	0.000	0.000	0.000	0.000
8	A	32	GLU	-1	-0.971	-0.986	6.542	-0.885	-0.885	0.000	0.000	0.000	0.000
9	A	33	LYS	1	0.900	0.936	8.926	1.166	1.166	0.000	0.000	0.000	0.000
10	A	34	TYR	0	0.020	0.018	10.451	0.217	0.217	0.000	0.000	0.000	0.000
11	A	35	LEU	0	-0.042	-0.011	11.722	0.148	0.148	0.000	0.000	0.000	0.000
12	A	36	GLU	-1	-0.934	-0.964	13.081	-0.503	-0.503	0.000	0.000	0.000	0.000
13	A	37	LEU	0	0.021	0.006	14.695	0.072	0.072	0.000	0.000	0.000	0.000
14	A	38	SER	0	-0.061	-0.048	15.788	0.070	0.070	0.000	0.000	0.000	0.000
15	A	39	GLU	-1	-0.908	-0.941	17.712	-0.239	-0.239	0.000	0.000	0.000	0.000
16	A	40	GLU	-1	-0.820	-0.898	19.165	-0.234	-0.234	0.000	0.000	0.000	0.000
17	A	41	LEU	0	0.017	0.009	20.696	0.033	0.033	0.000	0.000	0.000	0.000
18	A	42	LYS	1	0.820	0.901	21.064	0.314	0.314	0.000	0.000	0.000	0.000
19	A	43	GLN	0	-0.089	-0.050	23.761	0.013	0.013	0.000	0.000	0.000	0.000
20	A	44	SER	0	0.020	0.016	26.286	0.019	0.019	0.000	0.000	0.000	0.000
21	A	45	GLU	-1	-0.827	-0.903	27.968	-0.129	-0.129	0.000	0.000	0.000	0.000
22	A	46	LYS	1	0.874	0.930	30.247	0.146	0.146	0.000	0.000	0.000	0.000
23	A	47	HIS	0	-0.038	-0.008	28.675	0.012	0.012	0.000	0.000	0.000	0.000
24	A	48	LYS	1	0.865	0.952	32.409	0.142	0.142	0.000	0.000	0.000	0.000
25	A	49	GLY	0	0.009	-0.007	34.111	0.002	0.002	0.000	0.000	0.000	0.000
26	A	50	THR	0	-0.105	-0.074	35.609	0.006	0.006	0.000	0.000	0.000	0.000
27	A	51	LEU	0	0.027	0.027	34.969	0.004	0.004	0.000	0.000	0.000	0.000
28	A	52	ASP	-1	-0.887	-0.936	38.761	-0.073	-0.073	0.000	0.000	0.000	0.000
29	A	53	GLN	0	-0.071	-0.042	39.888	0.003	0.003	0.000	0.000	0.000	0.000
30	A	54	GLY	0	-0.011	-0.005	41.814	0.003	0.003	0.000	0.000	0.000	0.000
31	A	55	ALA	0	0.041	0.025	40.358	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	56	SER	0	-0.030	-0.009	37.376	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	57	GLN	0	0.024	0.008	36.445	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	58	PHE	0	0.023	0.019	35.546	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	59	LEU	0	0.006	-0.003	33.975	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	60	ASN	0	-0.063	-0.043	32.096	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	61	ALA	0	0.033	0.020	30.702	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	62	ILE	0	-0.010	0.002	30.276	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	63	GLU	-1	-0.916	-0.961	28.739	-0.121	-0.121	0.000	0.000	0.000	0.000
40	A	64	PHE	0	-0.066	-0.025	24.401	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	65	VAL	0	0.038	0.008	25.348	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	66	LEU	0	0.007	0.010	25.355	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	67	ARG	1	0.833	0.928	21.736	0.189	0.189	0.000	0.000	0.000	0.000
44	A	68	VAL	0	0.006	-0.002	20.638	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	69	TYR	0	-0.050	-0.027	20.386	-0.035	-0.035	0.000	0.000	0.000	0.000
46	A	70	ARG	1	1.010	0.987	21.207	0.124	0.124	0.000	0.000	0.000	0.000
47	A	71	GLN	0	-0.042	-0.015	16.924	0.009	0.009	0.000	0.000	0.000	0.000
48	A	72	THR	0	-0.005	-0.017	16.289	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	73	GLU	-1	-0.853	-0.905	17.297	-0.193	-0.193	0.000	0.000	0.000	0.000
50	A	74	VAL	0	-0.038	-0.010	14.498	0.003	0.003	0.000	0.000	0.000	0.000
51	A	75	ILE	0	-0.017	-0.011	11.679	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	76	TYR	0	0.015	0.013	13.751	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	77	VAL	0	0.036	0.011	15.867	0.021	0.021	0.000	0.000	0.000	0.000
54	A	78	TYR	0	-0.041	-0.017	7.075	0.162	0.162	0.000	0.000	0.000	0.000
55	A	79	ALA	0	-0.004	-0.012	11.890	0.052	0.052	0.000	0.000	0.000	0.000
56	A	80	HIS	0	-0.003	0.006	12.786	0.071	0.071	0.000	0.000	0.000	0.000
57	A	81	LEU	0	0.025	0.008	15.378	0.044	0.044	0.000	0.000	0.000	0.000
58	A	82	LYS	1	0.880	0.941	7.561	-0.436	-0.436	0.000	0.000	0.000	0.000
59	A	83	ASN	0	-0.053	-0.028	13.201	0.055	0.055	0.000	0.000	0.000	0.000
60	A	84	ASP	-1	-0.869	-0.938	15.037	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	85	GLN	0	-0.092	-0.041	14.839	0.013	0.013	0.000	0.000	0.000	0.000
62	A	86	ASP	-1	-0.921	-0.960	13.850	0.303	0.303	0.000	0.000	0.000	0.000
63	A	87	THR	0	0.017	0.011	15.207	0.000	0.000	0.000	0.000	0.000	0.000
64	A	88	GLY	0	0.026	0.019	17.606	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	89	ASN	0	-0.088	-0.030	11.097	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	90	THR	0	0.009	-0.002	12.236	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	91	ASP	-1	-0.902	-0.950	7.294	0.209	0.209	0.000	0.000	0.000	0.000
68	A	92	TYR	0	-0.017	-0.015	7.855	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	93	GLN	0	0.010	-0.001	10.864	-0.115	-0.115	0.000	0.000	0.000	0.000
70	A	94	ALA	0	-0.041	-0.020	9.878	-0.047	-0.047	0.000	0.000	0.000	0.000
71	A	95	LEU	0	-0.034	-0.012	6.853	-0.127	-0.127	0.000	0.000	0.000	0.000
72	A	96	TYR	0	-0.017	-0.031	9.847	-0.051	-0.051	0.000	0.000	0.000	0.000
73	A	97	ALA	0	0.025	0.022	13.399	0.003	0.003	0.000	0.000	0.000	0.000
74	A	98	ARG	1	0.905	0.951	8.110	1.101	1.101	0.000	0.000	0.000	0.000
75	A	99	ALA	0	0.006	-0.008	12.500	0.004	0.004	0.000	0.000	0.000	0.000
76	A	100	SER	0	0.028	0.012	14.091	0.033	0.033	0.000	0.000	0.000	0.000
77	A	101	SER	0	-0.026	-0.003	16.824	0.012	0.012	0.000	0.000	0.000	0.000
78	A	102	LEU	0	-0.095	-0.030	13.823	0.016	0.016	0.000	0.000	0.000	0.000
79	A	103	PHE	0	0.060	0.028	17.404	0.020	0.020	0.000	0.000	0.000	0.000
80	A	104	SER	0	-0.003	-0.007	19.604	0.020	0.020	0.000	0.000	0.000	0.000
81	A	105	LYS	1	0.880	0.939	17.703	0.420	0.420	0.000	0.000	0.000	0.000
82	A	106	VAL	0	-0.027	-0.028	19.352	0.018	0.018	0.000	0.000	0.000	0.000
83	A	107	SER	0	0.003	-0.019	22.345	0.024	0.024	0.000	0.000	0.000	0.000
84	A	108	GLU	-1	-0.913	-0.931	25.114	-0.151	-0.151	0.000	0.000	0.000	0.000
85	A	109	ALA	0	0.001	0.021	24.781	0.014	0.014	0.000	0.000	0.000	0.000
86	A	110	VAL	0	-0.009	-0.019	25.329	0.009	0.009	0.000	0.000	0.000	0.000
87	A	111	SER	0	-0.032	-0.021	28.008	0.015	0.015	0.000	0.000	0.000	0.000
88	A	112	TRP	0	-0.021	-0.015	29.681	0.015	0.015	0.000	0.000	0.000	0.000
89	A	113	PHE	0	0.019	0.006	31.182	0.008	0.008	0.000	0.000	0.000	0.000
90	A	114	GLU	-1	-0.806	-0.909	32.773	-0.097	-0.097	0.000	0.000	0.000	0.000
91	A	115	PRO	0	-0.013	-0.009	34.987	0.007	0.007	0.000	0.000	0.000	0.000
92	A	116	GLU	-1	-0.849	-0.919	36.470	-0.101	-0.101	0.000	0.000	0.000	0.000
93	A	117	ILE	0	-0.020	-0.009	35.013	0.005	0.005	0.000	0.000	0.000	0.000
94	A	118	LEU	0	-0.029	-0.009	38.712	0.006	0.006	0.000	0.000	0.000	0.000
95	A	119	GLN	0	-0.059	-0.014	40.931	0.001	0.001	0.000	0.000	0.000	0.000
96	A	120	LEU	0	-0.037	0.007	41.331	0.004	0.004	0.000	0.000	0.000	0.000
97	A	121	SER	0	-0.027	-0.048	44.359	0.000	0.000	0.000	0.000	0.000	0.000
98	A	122	ASP	-1	-0.771	-0.892	45.319	-0.056	-0.056	0.000	0.000	0.000	0.000
99	A	123	ASP	-1	-0.911	-0.940	46.314	-0.047	-0.047	0.000	0.000	0.000	0.000
100	A	124	GLN	0	-0.021	-0.011	45.839	0.000	0.000	0.000	0.000	0.000	0.000
101	A	125	ILE	0	0.031	0.032	41.118	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	126	TRP	0	0.002	-0.011	40.844	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	127	GLN	0	-0.061	-0.034	45.263	0.004	0.004	0.000	0.000	0.000	0.000
104	A	128	TYR	0	-0.006	-0.028	41.127	0.002	0.002	0.000	0.000	0.000	0.000
105	A	129	PHE	0	0.020	0.006	38.316	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	130	LYS	1	0.784	0.900	43.106	0.045	0.045	0.000	0.000	0.000	0.000
107	A	131	GLU	-1	-0.916	-0.941	44.564	-0.054	-0.054	0.000	0.000	0.000	0.000
108	A	132	GLU	-1	-0.799	-0.881	38.901	-0.069	-0.069	0.000	0.000	0.000	0.000
109	A	133	PRO	0	0.058	0.020	40.412	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	134	LYS	1	0.812	0.900	35.367	0.071	0.071	0.000	0.000	0.000	0.000
111	A	135	LEU	0	0.008	0.002	36.041	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	136	GLU	-1	-0.825	-0.869	37.348	-0.054	-0.054	0.000	0.000	0.000	0.000
113	A	137	VAL	0	-0.056	-0.025	32.053	0.002	0.002	0.000	0.000	0.000	0.000
114	A	138	TYR	0	0.025	0.001	29.819	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	139	ARG	1	0.801	0.886	34.852	0.052	0.052	0.000	0.000	0.000	0.000
116	A	140	HIS	0	-0.054	-0.053	32.231	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	141	TYR	0	-0.019	-0.014	31.399	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	142	ILE	0	0.001	-0.021	34.745	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	143	GLN	0	-0.108	-0.066	37.297	0.002	0.002	0.000	0.000	0.000	0.000
120	A	144	GLN	0	0.051	0.022	35.369	0.004	0.004	0.000	0.000	0.000	0.000
121	A	145	ILE	0	-0.017	-0.001	34.120	0.002	0.002	0.000	0.000	0.000	0.000
122	A	146	VAL	0	-0.042	-0.021	37.917	0.002	0.002	0.000	0.000	0.000	0.000
123	A	147	ASP	-1	-0.879	-0.918	41.218	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	148	ASN	0	-0.011	-0.009	37.256	0.006	0.006	0.000	0.000	0.000	0.000
125	A	149	ARG	1	0.821	0.879	40.678	0.059	0.059	0.000	0.000	0.000	0.000
126	A	150	ALA	0	-0.058	-0.026	42.648	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	151	HIS	1	0.815	0.901	39.473	0.058	0.058	0.000	0.000	0.000	0.000
128	A	152	VAL	0	0.003	0.030	36.701	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	153	LEU	0	-0.066	-0.027	37.270	0.004	0.004	0.000	0.000	0.000	0.000
130	A	154	SER	0	-0.012	-0.036	38.975	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	155	ALA	0	0.072	0.013	35.757	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	156	GLU	-1	-0.955	-0.973	35.104	-0.092	-0.092	0.000	0.000	0.000	0.000
133	A	157	GLN	0	0.013	0.019	35.625	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	158	GLU	-1	-0.701	-0.808	33.062	-0.102	-0.102	0.000	0.000	0.000	0.000
135	A	159	SER	0	-0.044	-0.030	31.094	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	160	LEU	0	-0.033	-0.030	30.550	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	161	LEU	0	-0.050	-0.034	31.022	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	162	ALA	0	0.000	0.016	27.473	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	163	GLY	0	0.019	0.009	26.400	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	164	ALA	0	-0.058	-0.021	26.564	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	165	GLY	0	0.012	-0.002	26.010	0.008	0.008	0.000	0.000	0.000	0.000
142	A	166	GLU	-1	-0.762	-0.879	20.022	-0.250	-0.250	0.000	0.000	0.000	0.000
143	A	167	ILE	0	-0.060	-0.032	24.048	0.011	0.011	0.000	0.000	0.000	0.000
144	A	168	PHE	0	-0.097	-0.061	27.135	0.013	0.013	0.000	0.000	0.000	0.000
145	A	169	ASP	-1	-0.848	-0.912	24.282	-0.114	-0.114	0.000	0.000	0.000	0.000
146	A	170	ALA	0	0.020	0.025	24.176	0.006	0.006	0.000	0.000	0.000	0.000
147	A	171	SER	0	-0.079	-0.052	25.076	0.005	0.005	0.000	0.000	0.000	0.000
148	A	172	SER	0	0.082	0.028	25.332	0.015	0.015	0.000	0.000	0.000	0.000
149	A	173	ASP	-1	-0.808	-0.871	21.206	-0.123	-0.123	0.000	0.000	0.000	0.000
150	A	174	THR	0	-0.103	-0.058	22.951	0.012	0.012	0.000	0.000	0.000	0.000
151	A	175	PHE	0	-0.013	-0.008	25.203	0.012	0.012	0.000	0.000	0.000	0.000
152	A	176	ALA	0	0.053	0.033	22.065	0.012	0.012	0.000	0.000	0.000	0.000
153	A	177	VAL	0	0.008	0.009	20.436	0.016	0.016	0.000	0.000	0.000	0.000
154	A	178	LEU	0	0.005	0.011	22.648	0.015	0.015	0.000	0.000	0.000	0.000
155	A	179	ASN	0	-0.030	-0.011	26.154	0.008	0.008	0.000	0.000	0.000	0.000
156	A	180	ASN	0	-0.011	-0.009	21.819	0.011	0.011	0.000	0.000	0.000	0.000
157	A	181	ALA	0	-0.027	0.001	20.772	0.017	0.017	0.000	0.000	0.000	0.000
158	A	182	ASP	-1	-0.937	-0.959	22.625	0.011	0.011	0.000	0.000	0.000	0.000
159	A	183	LEU	0	-0.083	-0.037	25.630	0.002	0.002	0.000	0.000	0.000	0.000
160	A	184	VAL	0	-0.013	0.002	27.442	0.010	0.010	0.000	0.000	0.000	0.000
161	A	185	PHE	0	-0.014	-0.009	28.856	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	186	PRO	0	-0.012	0.003	32.662	0.005	0.005	0.000	0.000	0.000	0.000
163	A	187	THR	0	0.002	-0.001	34.631	0.005	0.005	0.000	0.000	0.000	0.000
164	A	188	ILE	0	-0.020	-0.010	36.266	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	189	GLU	-1	-0.917	-0.946	38.434	0.048	0.048	0.000	0.000	0.000	0.000
166	A	190	GLY	0	0.038	0.009	38.243	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	191	GLU	-1	-0.808	-0.874	38.551	0.057	0.057	0.000	0.000	0.000	0.000
168	A	192	ASN	0	-0.123	-0.057	39.174	0.000	0.000	0.000	0.000	0.000	0.000
169	A	193	GLY	0	0.000	0.009	41.399	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	194	GLU	-1	-0.883	-0.940	36.652	0.069	0.069	0.000	0.000	0.000	0.000
171	A	195	ILE	0	-0.033	-0.024	35.455	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	196	VAL	0	0.022	0.019	33.235	0.006	0.006	0.000	0.000	0.000	0.000
173	A	197	GLN	0	-0.072	-0.049	29.513	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	198	LEU	0	0.013	0.018	31.300	0.005	0.005	0.000	0.000	0.000	0.000
175	A	199	SER	0	-0.008	-0.012	27.027	0.004	0.004	0.000	0.000	0.000	0.000
176	A	200	HIS	0	0.026	-0.007	25.477	0.002	0.002	0.000	0.000	0.000	0.000
177	A	201	GLY	0	-0.025	0.000	25.978	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	202	VAL	0	0.024	0.009	26.668	0.000	0.000	0.000	0.000	0.000	0.000
179	A	203	TYR	0	0.005	0.004	30.052	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	204	GLY	0	0.029	0.001	31.565	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	205	GLN	0	0.056	0.035	30.277	0.000	0.000	0.000	0.000	0.000	0.000
182	A	206	LEU	0	-0.003	0.005	33.773	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	207	LEU	0	-0.086	-0.052	36.040	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	208	GLU	-1	-0.908	-0.954	35.018	0.056	0.056	0.000	0.000	0.000	0.000
185	A	209	SER	0	-0.026	-0.027	38.739	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	210	THR	0	0.000	-0.010	40.181	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	211	ASP	-1	-0.811	-0.894	42.742	0.040	0.040	0.000	0.000	0.000	0.000
188	A	212	ARG	1	0.812	0.855	43.458	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	213	ARG	1	0.753	0.856	42.689	-0.047	-0.047	0.000	0.000	0.000	0.000
190	A	214	VAL	0	0.001	0.004	39.192	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	215	ARG	1	0.844	0.914	40.442	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	216	GLU	-1	-0.864	-0.887	41.125	0.024	0.024	0.000	0.000	0.000	0.000
193	A	217	ALA	0	-0.015	-0.015	41.415	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	218	ALA	0	0.025	0.012	36.707	0.000	0.000	0.000	0.000	0.000	0.000
195	A	219	PHE	0	0.010	0.005	37.559	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	220	LYS	1	0.837	0.895	39.312	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	221	GLY	0	0.010	0.016	38.046	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	222	LEU	0	-0.010	0.007	32.080	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	223	TYR	0	0.053	0.005	35.919	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	224	SER	0	-0.079	-0.029	38.332	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	225	VAL	0	0.034	0.011	32.809	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	226	TYR	0	0.008	-0.031	30.245	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	227	GLU	-1	-0.942	-0.963	36.239	0.003	0.003	0.000	0.000	0.000	0.000
204	A	228	GLN	0	-0.062	-0.020	36.778	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	229	PHE	0	-0.030	-0.018	33.651	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	230	ARG	1	0.945	0.980	35.316	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	231	ASN	0	0.007	-0.002	37.655	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	232	THR	0	0.024	0.014	31.708	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	233	PHE	0	0.076	0.033	29.587	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	234	ALA	0	0.003	0.015	33.786	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	235	SER	0	-0.018	0.006	34.239	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	236	THR	0	-0.032	-0.005	29.379	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	237	LEU	0	0.038	0.029	31.888	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	238	GLY	0	0.043	0.008	33.569	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	239	THR	0	-0.098	-0.063	31.769	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	240	HIS	0	0.016	0.018	28.674	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	241	ILE	0	0.029	0.012	32.354	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	242	LYS	1	0.830	0.890	35.835	0.042	0.042	0.000	0.000	0.000	0.000
219	A	243	GLY	0	-0.007	0.002	33.242	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	244	HIS	0	-0.025	-0.027	32.300	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	245	ASN	0	-0.027	-0.025	35.435	0.000	0.000	0.000	0.000	0.000	0.000
222	A	246	PHE	0	-0.055	-0.021	35.716	0.001	0.001	0.000	0.000	0.000	0.000
223	A	247	LYS	1	0.940	0.965	29.438	0.099	0.099	0.000	0.000	0.000	0.000
224	A	248	ALA	0	0.053	0.035	36.574	0.000	0.000	0.000	0.000	0.000	0.000
225	A	249	LYS	1	0.936	0.969	39.293	0.051	0.051	0.000	0.000	0.000	0.000
226	A	250	VAL	0	-0.084	-0.045	37.605	0.001	0.001	0.000	0.000	0.000	0.000
227	A	251	ARG	1	0.811	0.876	33.212	0.090	0.090	0.000	0.000	0.000	0.000
228	A	252	ASN	0	-0.069	-0.025	40.149	0.002	0.002	0.000	0.000	0.000	0.000
229	A	253	TYR	0	-0.009	0.002	38.017	0.000	0.000	0.000	0.000	0.000	0.000
230	A	254	SER	0	-0.115	-0.081	43.101	0.001	0.001	0.000	0.000	0.000	0.000
231	A	255	SER	0	0.038	0.011	43.331	0.002	0.002	0.000	0.000	0.000	0.000
232	A	256	ALA	0	0.044	0.013	38.201	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	257	ARG	1	0.759	0.859	38.580	0.025	0.025	0.000	0.000	0.000	0.000
234	A	258	GLU	-1	-0.826	-0.876	39.870	-0.044	-0.044	0.000	0.000	0.000	0.000
235	A	259	ALA	0	-0.004	-0.011	37.725	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	260	SER	0	-0.069	-0.045	34.551	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	261	LEU	0	-0.001	-0.011	36.080	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	262	SER	0	-0.010	-0.003	38.505	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	263	ASN	0	-0.057	0.002	33.825	0.000	0.000	0.000	0.000	0.000	0.000
240	A	264	ASN	0	-0.001	-0.009	32.536	0.000	0.000	0.000	0.000	0.000	0.000
241	A	265	HIS	0	-0.068	-0.060	36.388	0.003	0.003	0.000	0.000	0.000	0.000
242	A	266	ILE	0	-0.031	-0.002	36.979	0.004	0.004	0.000	0.000	0.000	0.000
243	A	267	PRO	0	0.002	-0.005	40.986	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	268	GLU	-1	-0.773	-0.893	43.681	-0.031	-0.031	0.000	0.000	0.000	0.000
245	A	269	SER	0	0.010	0.005	45.055	0.001	0.001	0.000	0.000	0.000	0.000
246	A	270	VAL	0	0.006	0.011	41.919	0.002	0.002	0.000	0.000	0.000	0.000
247	A	271	TYR	0	-0.032	-0.030	39.376	0.002	0.002	0.000	0.000	0.000	0.000
248	A	272	ASP	-1	-0.829	-0.898	44.147	-0.020	-0.020	0.000	0.000	0.000	0.000
249	A	273	THR	0	-0.002	-0.002	47.717	0.002	0.002	0.000	0.000	0.000	0.000
250	A	274	LEU	0	-0.017	-0.003	41.901	0.002	0.002	0.000	0.000	0.000	0.000
251	A	275	VAL	0	0.001	-0.006	44.874	0.002	0.002	0.000	0.000	0.000	0.000
252	A	276	ASP	-1	-0.890	-0.936	47.128	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	277	VAL	0	-0.044	-0.030	49.391	0.002	0.002	0.000	0.000	0.000	0.000
254	A	278	VAL	0	0.002	0.004	45.524	0.002	0.002	0.000	0.000	0.000	0.000
255	A	279	ASN	0	-0.042	-0.045	48.674	0.002	0.002	0.000	0.000	0.000	0.000
256	A	280	LYS	1	0.782	0.906	51.246	0.004	0.004	0.000	0.000	0.000	0.000
257	A	281	HIS	0	-0.039	-0.037	51.398	0.001	0.001	0.000	0.000	0.000	0.000
258	A	282	LEU	0	0.008	0.021	48.792	0.001	0.001	0.000	0.000	0.000	0.000
259	A	283	PRO	0	-0.007	-0.004	52.037	0.001	0.001	0.000	0.000	0.000	0.000
260	A	284	LEU	0	-0.010	0.010	51.771	0.001	0.001	0.000	0.000	0.000	0.000
261	A	285	LEU	0	0.028	0.019	46.217	0.002	0.002	0.000	0.000	0.000	0.000
262	A	286	HIS	0	-0.045	-0.022	50.326	0.002	0.002	0.000	0.000	0.000	0.000
263	A	287	ARG	1	0.809	0.878	52.975	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	288	TYR	0	-0.019	-0.016	45.826	0.001	0.001	0.000	0.000	0.000	0.000
265	A	289	MET	0	-0.035	-0.017	46.698	0.002	0.002	0.000	0.000	0.000	0.000
266	A	290	GLU	-1	-0.892	-0.962	50.916	0.013	0.013	0.000	0.000	0.000	0.000
267	A	291	LEU	0	-0.050	-0.007	52.038	0.001	0.001	0.000	0.000	0.000	0.000
268	A	292	ARG	1	0.878	0.934	43.784	-0.027	-0.027	0.000	0.000	0.000	0.000
269	A	293	LYS	1	0.773	0.894	50.685	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	294	ARG	1	0.855	0.903	52.902	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	295	LEU	0	-0.008	0.001	50.583	0.001	0.001	0.000	0.000	0.000	0.000
272	A	296	LEU	0	-0.036	-0.020	47.351	0.001	0.001	0.000	0.000	0.000	0.000
273	A	297	GLU	-1	-0.957	-0.955	51.441	0.024	0.024	0.000	0.000	0.000	0.000
274	A	298	VAL	0	-0.087	-0.034	50.499	0.000	0.000	0.000	0.000	0.000	0.000
275	A	299	GLU	-1	-0.901	-0.950	53.915	0.014	0.014	0.000	0.000	0.000	0.000
276	A	300	LYS	1	0.787	0.882	53.477	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	301	LEU	0	0.037	0.032	48.396	0.002	0.002	0.000	0.000	0.000	0.000
278	A	302	HIS	1	0.854	0.913	46.949	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	303	MET	0	0.067	0.040	42.843	0.001	0.001	0.000	0.000	0.000	0.000
280	A	304	TYR	0	-0.086	-0.064	42.040	0.001	0.001	0.000	0.000	0.000	0.000
281	A	305	ASP	-1	-0.727	-0.831	43.078	0.029	0.029	0.000	0.000	0.000	0.000
282	A	306	LEU	0	-0.028	-0.023	42.744	0.000	0.000	0.000	0.000	0.000	0.000
283	A	307	TYR	0	0.002	0.001	38.349	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	308	THR	0	-0.018	0.020	39.855	0.003	0.003	0.000	0.000	0.000	0.000
285	A	309	PRO	0	0.019	0.002	40.874	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	310	VAL	0	0.007	0.004	43.456	0.000	0.000	0.000	0.000	0.000	0.000
287	A	311	LEU	0	-0.010	-0.010	46.214	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	312	GLY	0	-0.044	-0.021	44.026	0.000	0.000	0.000	0.000	0.000	0.000
289	A	313	GLU	-1	-0.795	-0.909	41.717	0.049	0.049	0.000	0.000	0.000	0.000
290	A	314	ALA	0	0.009	0.021	44.049	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	315	PRO	0	-0.044	-0.037	45.243	0.002	0.002	0.000	0.000	0.000	0.000
292	A	316	ILE	0	-0.012	-0.009	43.930	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	317	THR	0	-0.026	-0.022	41.443	0.001	0.001	0.000	0.000	0.000	0.000
294	A	318	PHE	0	-0.035	-0.004	39.764	0.003	0.003	0.000	0.000	0.000	0.000
295	A	319	THR	0	0.019	-0.007	34.019	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	320	TYR	0	-0.017	-0.007	34.656	0.003	0.003	0.000	0.000	0.000	0.000
297	A	321	GLU	-1	-0.940	-0.981	36.819	0.064	0.064	0.000	0.000	0.000	0.000
298	A	322	GLU	-1	-0.973	-0.981	38.528	0.044	0.044	0.000	0.000	0.000	0.000
299	A	323	ALA	0	0.054	0.045	38.236	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	324	LYS	1	0.867	0.921	34.839	-0.051	-0.051	0.000	0.000	0.000	0.000
301	A	325	GLU	-1	-0.873	-0.932	39.550	0.031	0.031	0.000	0.000	0.000	0.000
302	A	326	LYS	1	0.920	0.953	43.285	-0.035	-0.035	0.000	0.000	0.000	0.000
303	A	327	ALA	0	0.005	0.009	39.224	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	328	LEU	0	-0.001	-0.018	39.255	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	329	GLU	-1	-0.885	-0.909	42.507	0.022	0.022	0.000	0.000	0.000	0.000
306	A	330	ALA	0	0.014	0.001	43.492	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	331	LEU	0	0.008	-0.007	38.880	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	332	LYS	1	0.887	0.956	43.536	-0.024	-0.024	0.000	0.000	0.000	0.000
309	A	333	PRO	0	-0.014	0.004	46.386	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	334	MET	0	-0.010	-0.004	41.100	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	335	GLY	0	-0.038	-0.025	44.698	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	336	GLU	-1	-0.963	-0.995	44.733	0.016	0.016	0.000	0.000	0.000	0.000
313	A	337	GLU	-1	-0.889	-0.935	41.777	0.001	0.001	0.000	0.000	0.000	0.000
314	A	338	TYR	0	0.042	-0.005	37.739	0.000	0.000	0.000	0.000	0.000	0.000
315	A	339	MET	0	-0.034	0.002	39.630	0.002	0.002	0.000	0.000	0.000	0.000
316	A	340	ALA	0	-0.065	-0.013	40.520	0.003	0.003	0.000	0.000	0.000	0.000
317	A	341	ILE	0	-0.042	-0.003	35.658	0.003	0.003	0.000	0.000	0.000	0.000
318	A	382	THR	0	-0.029	0.001	37.337	0.000	0.000	0.000	0.000	0.000	0.000
319	A	383	LEU	0	-0.026	-0.024	38.994	0.000	0.000	0.000	0.000	0.000	0.000
320	A	384	ASP	-1	-0.774	-0.881	36.316	0.046	0.046	0.000	0.000	0.000	0.000
321	A	385	GLN	0	-0.019	-0.019	33.074	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	386	LEU	0	-0.026	0.001	35.374	0.000	0.000	0.000	0.000	0.000	0.000
323	A	387	PHE	0	0.028	-0.007	37.536	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	388	THR	0	-0.004	0.014	31.023	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	389	LEU	0	-0.002	0.003	33.058	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	390	VAL	0	-0.020	-0.022	34.287	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	391	HIS	0	-0.021	0.000	30.633	0.000	0.000	0.000	0.000	0.000	0.000
328	A	392	GLU	-1	-0.902	-0.952	28.308	0.066	0.066	0.000	0.000	0.000	0.000
329	A	393	MET	0	-0.037	-0.013	31.237	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	394	GLY	0	0.054	0.041	33.679	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	395	HIS	0	0.035	0.021	25.885	0.001	0.001	0.000	0.000	0.000	0.000
332	A	396	SER	0	-0.022	-0.004	29.452	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	397	VAL	0	-0.045	-0.024	30.497	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	398	HIS	0	0.000	-0.009	30.682	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	399	SER	0	-0.037	-0.039	27.327	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	400	TYR	0	-0.088	-0.030	29.133	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	401	PHE	0	-0.030	-0.018	31.173	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	402	THR	0	-0.064	0.026	27.800	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	415	ILE	0	0.038	0.010	26.683	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	416	PHE	0	0.080	0.030	29.393	0.006	0.006	0.000	0.000	0.000	0.000
341	A	417	LEU	0	0.002	-0.003	32.817	0.003	0.003	0.000	0.000	0.000	0.000
342	A	418	ALA	0	0.016	0.013	29.995	0.002	0.002	0.000	0.000	0.000	0.000
343	A	419	GLU	-1	-0.869	-0.928	30.805	0.021	0.021	0.000	0.000	0.000	0.000
344	A	420	ILE	0	-0.020	-0.006	33.050	0.004	0.004	0.000	0.000	0.000	0.000
345	A	421	ALA	0	0.009	0.032	34.268	0.002	0.002	0.000	0.000	0.000	0.000
346	A	422	SER	0	0.007	0.011	32.560	0.001	0.001	0.000	0.000	0.000	0.000
347	A	423	THR	0	0.019	-0.001	35.028	0.003	0.003	0.000	0.000	0.000	0.000
348	A	424	THR	0	-0.077	-0.064	37.683	0.000	0.000	0.000	0.000	0.000	0.000
349	A	425	ASN	0	-0.006	-0.009	37.465	0.002	0.002	0.000	0.000	0.000	0.000
350	A	426	GLU	-1	-0.818	-0.909	36.843	0.032	0.032	0.000	0.000	0.000	0.000
351	A	427	ASN	0	-0.031	-0.019	39.896	0.002	0.002	0.000	0.000	0.000	0.000
352	A	428	ILE	0	-0.012	-0.001	42.705	0.000	0.000	0.000	0.000	0.000	0.000
353	A	429	LEU	0	0.003	0.011	40.318	0.000	0.000	0.000	0.000	0.000	0.000
354	A	430	THR	0	-0.056	-0.048	43.193	0.001	0.001	0.000	0.000	0.000	0.000
355	A	431	GLU	-1	-0.840	-0.911	45.324	0.015	0.015	0.000	0.000	0.000	0.000
356	A	432	TYR	0	-0.002	-0.021	46.502	0.001	0.001	0.000	0.000	0.000	0.000
357	A	433	LEU	0	-0.006	0.001	44.039	0.000	0.000	0.000	0.000	0.000	0.000
358	A	434	LEU	0	-0.005	0.006	48.459	0.000	0.000	0.000	0.000	0.000	0.000
359	A	435	GLU	-1	-0.958	-0.953	51.197	0.015	0.015	0.000	0.000	0.000	0.000
360	A	436	THR	0	-0.098	-0.062	50.520	0.000	0.000	0.000	0.000	0.000	0.000
361	A	437	GLU	-1	-0.903	-0.942	48.860	0.031	0.031	0.000	0.000	0.000	0.000
362	A	438	LYS	1	0.952	0.963	52.472	-0.026	-0.026	0.000	0.000	0.000	0.000
363	A	439	ASP	-1	-0.838	-0.885	52.719	0.029	0.029	0.000	0.000	0.000	0.000
364	A	440	PRO	0	0.054	0.018	53.146	0.001	0.001	0.000	0.000	0.000	0.000
365	A	441	ARG	1	0.877	0.903	50.704	-0.030	-0.030	0.000	0.000	0.000	0.000
366	A	442	VAL	0	0.014	0.010	47.896	0.001	0.001	0.000	0.000	0.000	0.000
367	A	443	ARG	1	0.765	0.862	49.001	-0.020	-0.020	0.000	0.000	0.000	0.000
368	A	444	ALA	0	0.045	0.017	50.246	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	445	TYR	0	-0.047	-0.032	40.483	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	446	VAL	0	0.018	0.003	45.191	0.000	0.000	0.000	0.000	0.000	0.000
371	A	447	LEU	0	0.001	0.001	46.297	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	448	ASN	0	0.033	0.010	44.997	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	449	HIS	0	-0.023	0.015	38.622	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	450	TYR	0	0.060	0.022	42.534	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	451	LEU	0	-0.049	-0.019	44.123	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	452	ASP	-1	-0.819	-0.901	41.277	0.026	0.026	0.000	0.000	0.000	0.000
377	A	453	GLY	0	0.088	0.043	39.723	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	454	PHE	0	0.010	0.006	40.425	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	455	LYS	1	0.823	0.900	41.507	-0.027	-0.027	0.000	0.000	0.000	0.000
380	A	456	GLY	0	-0.033	-0.018	39.121	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	457	THR	0	0.005	-0.012	36.856	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	458	VAL	0	0.016	0.005	39.016	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	459	PHE	0	0.026	0.030	42.180	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	460	ARG	1	0.860	0.910	36.804	-0.018	-0.018	0.000	0.000	0.000	0.000
385	A	461	GLN	0	0.011	0.009	35.634	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	462	THR	0	0.027	-0.012	38.890	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	463	GLN	0	0.005	0.020	41.870	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	464	PHE	0	-0.030	-0.027	35.530	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	465	ALA	0	0.047	0.030	39.386	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	466	GLU	-1	-0.754	-0.827	40.267	-0.011	-0.011	0.000	0.000	0.000	0.000
391	A	467	PHE	0	-0.003	-0.020	39.427	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	468	GLU	-1	-0.831	-0.923	35.144	-0.032	-0.032	0.000	0.000	0.000	0.000
393	A	469	HIS	0	0.077	0.060	39.313	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	470	PHE	0	-0.016	0.005	42.004	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	471	MET	0	-0.013	0.000	37.320	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	472	HIS	0	0.037	0.020	36.496	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	473	THR	0	0.037	-0.001	41.148	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	474	GLU	-1	-0.831	-0.875	44.472	-0.021	-0.021	0.000	0.000	0.000	0.000
399	A	475	ASP	-1	-0.773	-0.872	40.637	-0.042	-0.042	0.000	0.000	0.000	0.000
400	A	476	GLU	-1	-0.963	-0.967	43.300	-0.035	-0.035	0.000	0.000	0.000	0.000
401	A	477	LYS	1	0.771	0.876	44.529	0.023	0.023	0.000	0.000	0.000	0.000
402	A	478	GLY	0	-0.042	-0.011	46.061	0.001	0.001	0.000	0.000	0.000	0.000
403	A	479	VAL	0	-0.062	-0.027	46.778	0.001	0.001	0.000	0.000	0.000	0.000
404	A	480	PRO	0	-0.046	-0.032	44.183	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	481	LEU	0	0.046	0.035	39.638	0.002	0.002	0.000	0.000	0.000	0.000
406	A	482	THR	0	-0.008	-0.003	40.909	0.000	0.000	0.000	0.000	0.000	0.000
407	A	483	SER	0	0.059	0.000	40.187	0.001	0.001	0.000	0.000	0.000	0.000
408	A	484	GLU	-1	-0.993	-0.967	41.742	-0.008	-0.008	0.000	0.000	0.000	0.000
409	A	485	TYR	0	-0.031	-0.043	45.278	0.003	0.003	0.000	0.000	0.000	0.000
410	A	486	LEU	0	0.046	0.027	38.927	0.001	0.001	0.000	0.000	0.000	0.000
411	A	487	SER	0	0.018	-0.002	42.649	0.002	0.002	0.000	0.000	0.000	0.000
412	A	488	ASP	-1	-0.856	-0.915	44.022	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	489	SER	0	-0.056	-0.027	45.300	0.001	0.001	0.000	0.000	0.000	0.000
414	A	490	TYR	0	-0.034	-0.027	40.109	0.000	0.000	0.000	0.000	0.000	0.000
415	A	491	GLY	0	-0.009	-0.019	44.560	0.002	0.002	0.000	0.000	0.000	0.000
416	A	492	LYS	1	0.867	0.931	46.911	0.007	0.007	0.000	0.000	0.000	0.000
417	A	493	LEU	0	-0.025	0.008	43.980	0.001	0.001	0.000	0.000	0.000	0.000
418	A	494	ASN	0	0.034	-0.012	44.069	0.001	0.001	0.000	0.000	0.000	0.000
419	A	495	ALA	0	0.030	0.026	46.510	0.001	0.001	0.000	0.000	0.000	0.000
420	A	496	LYS	1	0.751	0.858	49.230	0.006	0.006	0.000	0.000	0.000	0.000
421	A	497	TYR	0	-0.019	-0.039	45.457	0.001	0.001	0.000	0.000	0.000	0.000
422	A	498	TYR	0	-0.026	-0.026	42.930	0.002	0.002	0.000	0.000	0.000	0.000
423	A	499	GLY	0	-0.004	0.015	49.280	0.001	0.001	0.000	0.000	0.000	0.000
424	A	500	PRO	0	-0.019	-0.032	52.627	0.001	0.001	0.000	0.000	0.000	0.000
425	A	501	ALA	0	0.021	0.029	52.889	0.001	0.001	0.000	0.000	0.000	0.000
426	A	502	VAL	0	-0.017	-0.003	47.569	0.002	0.002	0.000	0.000	0.000	0.000
427	A	503	GLU	-1	-0.850	-0.952	50.647	0.012	0.012	0.000	0.000	0.000	0.000
428	A	504	GLU	-1	-0.935	-0.975	49.374	0.004	0.004	0.000	0.000	0.000	0.000
429	A	505	ASP	-1	-0.827	-0.881	45.805	0.018	0.018	0.000	0.000	0.000	0.000
430	A	506	PRO	0	-0.010	-0.015	46.670	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	507	GLU	-1	-0.813	-0.929	41.908	0.016	0.016	0.000	0.000	0.000	0.000
432	A	508	ILE	0	-0.012	0.000	40.764	0.000	0.000	0.000	0.000	0.000	0.000
433	A	509	LYS	1	0.880	0.926	42.346	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	510	PHE	0	0.022	-0.004	39.299	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	511	GLU	-1	-0.781	-0.830	37.021	0.014	0.014	0.000	0.000	0.000	0.000
436	A	512	TRP	0	-0.013	-0.009	36.064	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	513	SER	0	-0.081	-0.053	34.925	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	514	ARG	1	0.949	0.967	32.001	-0.025	-0.025	0.000	0.000	0.000	0.000
439	A	515	ILE	0	-0.054	-0.011	31.211	0.005	0.005	0.000	0.000	0.000	0.000
440	A	516	PRO	0	0.076	0.025	27.092	-0.006	-0.006	0.000	0.000	0.000	0.000
441	A	517	HIS	0	0.017	0.009	29.263	-0.007	-0.007	0.000	0.000	0.000	0.000
442	A	518	PHE	0	-0.048	-0.016	31.059	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	519	TYR	0	-0.007	-0.013	28.163	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	520	TYR	0	-0.003	0.018	25.768	-0.007	-0.007	0.000	0.000	0.000	0.000
445	A	521	ASN	0	0.053	-0.001	29.841	0.002	0.002	0.000	0.000	0.000	0.000
446	A	522	TYR	0	-0.001	-0.003	32.724	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	523	TYR	0	0.002	0.010	28.854	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	524	VAL	0	0.050	0.012	33.511	0.003	0.003	0.000	0.000	0.000	0.000
449	A	525	PHE	0	0.027	0.010	35.110	0.004	0.004	0.000	0.000	0.000	0.000
450	A	526	GLN	0	-0.006	-0.009	33.399	0.002	0.002	0.000	0.000	0.000	0.000
451	A	527	TYR	0	0.008	0.001	30.463	0.002	0.002	0.000	0.000	0.000	0.000
452	A	528	SER	0	0.044	0.014	36.332	0.003	0.003	0.000	0.000	0.000	0.000
453	A	529	THR	0	-0.030	-0.004	39.569	0.001	0.001	0.000	0.000	0.000	0.000
454	A	530	GLY	0	0.059	0.027	37.669	0.000	0.000	0.000	0.000	0.000	0.000
455	A	531	PHE	0	0.034	0.027	38.750	0.001	0.001	0.000	0.000	0.000	0.000
456	A	532	SER	0	-0.020	-0.022	40.124	0.002	0.002	0.000	0.000	0.000	0.000
457	A	533	ALA	0	-0.017	-0.012	40.858	0.000	0.000	0.000	0.000	0.000	0.000
458	A	534	ALA	0	0.037	0.015	39.436	0.001	0.001	0.000	0.000	0.000	0.000
459	A	535	SER	0	-0.042	-0.024	41.529	0.002	0.002	0.000	0.000	0.000	0.000
460	A	536	ALA	0	-0.012	-0.016	44.790	0.001	0.001	0.000	0.000	0.000	0.000
461	A	537	LEU	0	-0.019	-0.014	41.470	0.000	0.000	0.000	0.000	0.000	0.000
462	A	538	ALA	0	0.037	0.019	43.966	0.001	0.001	0.000	0.000	0.000	0.000
463	A	539	LYS	1	0.841	0.927	45.650	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	540	LYS	1	0.891	0.967	48.267	0.004	0.004	0.000	0.000	0.000	0.000
465	A	541	ILE	0	-0.012	-0.008	44.301	0.000	0.000	0.000	0.000	0.000	0.000
466	A	542	LEU	0	-0.030	-0.024	47.262	0.000	0.000	0.000	0.000	0.000	0.000
467	A	543	ASN	0	-0.089	-0.036	50.242	0.001	0.001	0.000	0.000	0.000	0.000
468	A	544	GLN	0	-0.046	-0.028	52.144	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	545	GLU	-1	-0.875	-0.938	52.224	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	546	PRO	0	-0.039	-0.020	52.634	0.000	0.000	0.000	0.000	0.000	0.000
471	A	547	GLU	-1	-0.888	-0.942	51.368	-0.004	-0.004	0.000	0.000	0.000	0.000
472	A	548	ALA	0	-0.023	-0.007	48.928	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	549	LEU	0	0.009	0.000	45.737	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	550	GLU	-1	-0.955	-0.970	45.455	-0.006	-0.006	0.000	0.000	0.000	0.000
475	A	551	ASN	0	-0.017	-0.021	45.300	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	552	TYR	0	0.029	0.017	39.367	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	553	LEU	0	0.019	0.000	41.067	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	554	ALA	0	-0.030	-0.013	40.354	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	555	TYR	0	-0.053	-0.045	36.015	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	556	LEU	0	-0.048	-0.021	36.042	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	557	LYS	1	0.804	0.884	35.792	0.003	0.003	0.000	0.000	0.000	0.000
482	A	558	ALA	0	-0.079	-0.015	36.739	-0.003	-0.003	0.000	0.000	0.000	0.000
483	A	559	GLY	0	0.089	0.027	33.262	-0.003	-0.003	0.000	0.000	0.000	0.000
484	A	560	ASN	0	-0.060	-0.042	28.505	0.004	0.004	0.000	0.000	0.000	0.000
485	A	561	SER	0	0.008	-0.006	32.059	-0.004	-0.004	0.000	0.000	0.000	0.000
486	A	562	ASP	-1	-0.789	-0.869	32.676	-0.066	-0.066	0.000	0.000	0.000	0.000
487	A	563	TYR	0	-0.016	-0.002	35.024	0.000	0.000	0.000	0.000	0.000	0.000
488	A	564	PRO	0	0.043	0.026	36.265	0.004	0.004	0.000	0.000	0.000	0.000
489	A	565	VAL	0	0.053	0.010	38.267	0.004	0.004	0.000	0.000	0.000	0.000
490	A	566	GLU	-1	-0.870	-0.942	41.697	-0.029	-0.029	0.000	0.000	0.000	0.000
491	A	567	VAL	0	-0.071	-0.028	38.008	0.002	0.002	0.000	0.000	0.000	0.000
492	A	568	MET	0	0.024	0.010	39.222	0.003	0.003	0.000	0.000	0.000	0.000
493	A	569	LYS	1	0.864	0.929	42.733	0.020	0.020	0.000	0.000	0.000	0.000
494	A	570	LYS	1	0.870	0.934	41.944	0.027	0.027	0.000	0.000	0.000	0.000
495	A	571	ALA	0	0.020	0.027	43.188	0.001	0.001	0.000	0.000	0.000	0.000
496	A	572	GLY	0	0.018	0.011	45.332	0.002	0.002	0.000	0.000	0.000	0.000
497	A	573	VAL	0	-0.060	-0.039	44.811	0.001	0.001	0.000	0.000	0.000	0.000
498	A	574	ASP	-1	-0.820	-0.885	45.969	-0.019	-0.019	0.000	0.000	0.000	0.000
499	A	575	MET	0	0.040	0.014	40.357	0.000	0.000	0.000	0.000	0.000	0.000
500	A	576	THR	0	-0.065	-0.047	45.894	0.000	0.000	0.000	0.000	0.000	0.000
501	A	577	GLN	0	-0.050	-0.019	48.305	0.001	0.001	0.000	0.000	0.000	0.000
502	A	578	ALA	0	0.096	0.027	49.597	0.000	0.000	0.000	0.000	0.000	0.000
503	A	579	ALA	0	-0.008	0.005	51.119	0.001	0.001	0.000	0.000	0.000	0.000
504	A	580	TYR	0	0.016	0.015	43.784	0.002	0.002	0.000	0.000	0.000	0.000
505	A	581	ILE	0	0.017	0.013	46.137	0.001	0.001	0.000	0.000	0.000	0.000
506	A	582	GLU	-1	-0.864	-0.944	48.507	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	583	ASP	-1	-0.825	-0.900	50.461	0.001	0.001	0.000	0.000	0.000	0.000
508	A	584	ALA	0	-0.021	-0.001	46.713	0.002	0.002	0.000	0.000	0.000	0.000
509	A	585	MET	0	-0.014	-0.007	47.696	0.002	0.002	0.000	0.000	0.000	0.000
510	A	586	SER	0	0.008	0.015	50.818	0.001	0.001	0.000	0.000	0.000	0.000
511	A	587	MET	0	-0.017	-0.009	48.180	0.002	0.002	0.000	0.000	0.000	0.000
512	A	588	PHE	0	-0.045	-0.013	47.005	0.002	0.002	0.000	0.000	0.000	0.000
513	A	589	GLU	-1	-0.864	-0.933	50.400	0.008	0.008	0.000	0.000	0.000	0.000
514	A	590	GLN	0	-0.034	-0.020	53.692	0.000	0.000	0.000	0.000	0.000	0.000
515	A	591	ARG	1	0.899	0.939	46.673	-0.015	-0.015	0.000	0.000	0.000	0.000
516	A	592	LEU	0	0.001	0.011	51.828	0.001	0.001	0.000	0.000	0.000	0.000
517	A	593	ASN	0	0.026	0.007	53.307	0.001	0.001	0.000	0.000	0.000	0.000
518	A	594	GLU	-1	-0.851	-0.907	54.714	0.018	0.018	0.000	0.000	0.000	0.000
519	A	595	LEU	0	-0.016	-0.007	50.280	0.001	0.001	0.000	0.000	0.000	0.000
520	A	596	GLU	-1	-0.823	-0.906	54.352	0.014	0.014	0.000	0.000	0.000	0.000
521	A	597	GLU	-1	-0.844	-0.907	57.040	0.014	0.014	0.000	0.000	0.000	0.000
522	A	598	LEU	0	-0.143	-0.066	53.875	0.000	0.000	0.000	0.000	0.000	0.000
523	A	599	ILE	0	-0.006	-0.022	53.238	0.001	0.001	0.000	0.000	0.000	0.000
524	A	600	ASP	-1	-0.936	-0.951	57.280	0.016	0.016	0.000	0.000	0.000	0.000
525	A	601	ARG	1	0.712	0.851	60.319	-0.016	-0.016	0.000	0.000	0.000	0.000
526	A	602	GLU	-1	-1.011	-0.984	56.404	0.024	0.024	0.000	0.000	0.000	0.000

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