FMO DATABASE

FMODB ID: K2373

Calculation Name: 2IOQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IOQ

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6Z3

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	567
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11453183.743573
FMO2-HF: Nuclear repulsion	11225989.267986
FMO2-HF: Total energy	-227194.475586
FMO2-MP2: Total energy	-227866.184931

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:15:GLN)

Summations of interaction energy for fragment #1(A:15:GLN)

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.
-29.76	-25.955	14.186	-7.189	-10.803	0.026

Interaction energy analysis for fragmet #1(A:15:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.085 / q_NPA : 0.033

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	17	LEU	0	0.002	0.006	3.517	-2.781	-0.709	-0.012	-0.953	-1.107	0.002
4	A	18	HIS	0	0.017	-0.005	1.881	-12.664	-14.772	11.805	-4.692	-5.005	0.027
5	A	19	LEU	0	0.009	0.018	2.353	-1.659	-0.610	2.336	-0.818	-2.568	0.000
6	A	20	MET	0	-0.003	0.008	5.290	-0.056	0.046	-0.001	-0.006	-0.096	0.000
7	A	21	ILE	0	-0.048	-0.016	8.562	0.011	0.011	0.000	0.000	0.000	0.000
8	A	22	HIS	0	0.036	0.006	8.991	0.063	0.063	0.000	0.000	0.000	0.000
9	A	23	SER	0	-0.016	-0.029	8.176	-0.265	-0.265	0.000	0.000	0.000	0.000
10	A	24	LEU	0	-0.046	-0.001	10.772	0.092	0.092	0.000	0.000	0.000	0.000
11	A	25	TYR	0	0.002	-0.004	12.342	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	26	SER	0	-0.026	-0.001	15.245	0.074	0.074	0.000	0.000	0.000	0.000
13	A	27	ASN	0	-0.095	-0.060	17.326	0.045	0.045	0.000	0.000	0.000	0.000
14	A	28	LYS	1	0.884	0.928	16.661	0.248	0.248	0.000	0.000	0.000	0.000
15	A	29	GLU	-1	-0.818	-0.905	16.968	-0.583	-0.583	0.000	0.000	0.000	0.000
16	A	30	ILE	0	-0.031	-0.006	10.608	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	31	PHE	0	0.046	0.021	13.615	-0.152	-0.152	0.000	0.000	0.000	0.000
18	A	32	LEU	0	0.006	-0.001	14.643	-0.060	-0.060	0.000	0.000	0.000	0.000
19	A	33	ARG	1	0.786	0.872	8.576	2.220	2.220	0.000	0.000	0.000	0.000
20	A	34	GLU	-1	-0.776	-0.859	8.388	-2.984	-2.984	0.000	0.000	0.000	0.000
21	A	35	LEU	0	0.000	0.002	12.013	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	36	ILE	0	-0.021	-0.005	15.118	0.057	0.057	0.000	0.000	0.000	0.000
23	A	37	SER	0	-0.016	-0.016	10.404	0.136	0.136	0.000	0.000	0.000	0.000
24	A	38	ASN	0	-0.051	-0.058	10.390	0.118	0.118	0.000	0.000	0.000	0.000
25	A	39	ALA	0	0.017	0.010	13.747	0.116	0.116	0.000	0.000	0.000	0.000
26	A	40	SER	0	0.004	-0.003	16.041	0.135	0.135	0.000	0.000	0.000	0.000
27	A	41	ASP	-1	-0.797	-0.887	12.053	-1.603	-1.603	0.000	0.000	0.000	0.000
28	A	42	ALA	0	-0.028	-0.015	15.553	0.108	0.108	0.000	0.000	0.000	0.000
29	A	43	ALA	0	0.011	-0.003	17.940	0.107	0.107	0.000	0.000	0.000	0.000
30	A	44	ASP	-1	-0.797	-0.867	17.898	-0.701	-0.701	0.000	0.000	0.000	0.000
31	A	45	LYS	1	0.838	0.921	17.161	0.791	0.791	0.000	0.000	0.000	0.000
32	A	46	LEU	0	-0.045	-0.014	19.732	0.059	0.059	0.000	0.000	0.000	0.000
33	A	47	ARG	1	0.888	0.912	21.161	0.636	0.636	0.000	0.000	0.000	0.000
34	A	48	PHE	0	-0.003	0.018	21.118	0.040	0.040	0.000	0.000	0.000	0.000
35	A	49	ARG	1	0.938	0.971	21.866	0.464	0.464	0.000	0.000	0.000	0.000
36	A	50	ALA	0	0.006	-0.002	25.334	0.035	0.035	0.000	0.000	0.000	0.000
37	A	51	LEU	0	-0.038	-0.010	26.759	0.029	0.029	0.000	0.000	0.000	0.000
38	A	52	SER	0	-0.041	-0.025	27.948	0.026	0.026	0.000	0.000	0.000	0.000
39	A	53	ASN	0	-0.076	-0.052	30.311	0.014	0.014	0.000	0.000	0.000	0.000
40	A	54	PRO	0	0.054	0.027	31.257	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	55	ASP	-1	-0.868	-0.921	33.133	-0.213	-0.213	0.000	0.000	0.000	0.000
42	A	56	LEU	0	-0.018	0.003	27.433	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	57	TYR	0	0.006	-0.004	27.755	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	58	GLU	-1	-0.829	-0.898	30.559	-0.301	-0.301	0.000	0.000	0.000	0.000
45	A	59	GLY	0	-0.018	0.006	33.734	0.008	0.008	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.866	-0.920	30.179	-0.340	-0.340	0.000	0.000	0.000	0.000
47	A	61	GLY	0	0.028	0.008	30.730	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	62	GLU	-1	-0.887	-0.924	30.342	-0.363	-0.363	0.000	0.000	0.000	0.000
49	A	63	LEU	0	-0.034	-0.007	25.087	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	64	ARG	1	0.881	0.930	25.211	0.389	0.389	0.000	0.000	0.000	0.000
51	A	65	VAL	0	0.004	0.008	20.622	0.000	0.000	0.000	0.000	0.000	0.000
52	A	66	ARG	1	0.812	0.901	23.727	0.359	0.359	0.000	0.000	0.000	0.000
53	A	67	VAL	0	0.028	0.013	22.880	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	68	SER	0	0.000	-0.014	25.545	0.042	0.042	0.000	0.000	0.000	0.000
55	A	69	PHE	0	0.050	0.020	27.112	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	70	ASP	-1	-0.815	-0.862	29.309	-0.197	-0.197	0.000	0.000	0.000	0.000
57	A	71	LYS	1	0.866	0.917	31.270	0.255	0.255	0.000	0.000	0.000	0.000
58	A	72	ASP	-1	-0.860	-0.922	33.507	-0.177	-0.177	0.000	0.000	0.000	0.000
59	A	73	LYS	1	0.753	0.840	32.186	0.206	0.206	0.000	0.000	0.000	0.000
60	A	74	ARG	1	0.749	0.868	28.704	0.207	0.207	0.000	0.000	0.000	0.000
61	A	75	THR	0	0.008	0.013	27.078	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	76	LEU	0	0.015	0.017	22.014	0.005	0.005	0.000	0.000	0.000	0.000
63	A	77	THR	0	0.019	-0.001	24.320	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	78	ILE	0	-0.010	-0.001	20.036	0.004	0.004	0.000	0.000	0.000	0.000
65	A	79	SER	0	-0.003	-0.003	22.755	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	80	ASP	-1	-0.793	-0.880	20.534	-0.649	-0.649	0.000	0.000	0.000	0.000
67	A	81	ASN	0	-0.036	-0.034	23.494	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	82	GLY	0	0.052	0.015	21.836	0.020	0.020	0.000	0.000	0.000	0.000
69	A	83	VAL	0	-0.036	-0.033	19.883	0.047	0.047	0.000	0.000	0.000	0.000
70	A	84	GLY	0	0.057	0.046	21.757	0.048	0.048	0.000	0.000	0.000	0.000
71	A	85	MET	0	-0.099	-0.049	17.650	-0.067	-0.067	0.000	0.000	0.000	0.000
72	A	86	THR	0	0.058	0.007	21.161	0.046	0.046	0.000	0.000	0.000	0.000
73	A	87	ARG	1	0.917	0.939	21.831	0.139	0.139	0.000	0.000	0.000	0.000
74	A	88	ASP	-1	-0.883	-0.944	22.009	-0.204	-0.204	0.000	0.000	0.000	0.000
75	A	89	GLU	-1	-0.838	-0.898	18.162	-0.548	-0.548	0.000	0.000	0.000	0.000
76	A	90	VAL	0	0.010	0.003	17.289	-0.050	-0.050	0.000	0.000	0.000	0.000
77	A	91	ILE	0	-0.014	-0.009	18.054	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	92	ASP	-1	-0.808	-0.896	15.249	-0.281	-0.281	0.000	0.000	0.000	0.000
79	A	93	HIS	1	0.828	0.927	13.307	0.588	0.588	0.000	0.000	0.000	0.000
80	A	94	LEU	0	0.071	0.029	13.515	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	95	GLY	0	0.001	0.003	15.746	0.047	0.047	0.000	0.000	0.000	0.000
82	A	96	THR	0	-0.087	-0.061	11.238	0.102	0.102	0.000	0.000	0.000	0.000
83	A	97	ILE	0	-0.047	-0.016	10.005	0.106	0.106	0.000	0.000	0.000	0.000
84	A	98	ALA	0	0.004	0.028	12.211	0.064	0.064	0.000	0.000	0.000	0.000
85	A	99	LYS	1	0.839	0.914	15.508	0.018	0.018	0.000	0.000	0.000	0.000
86	A	115	LYS	1	0.887	0.907	9.721	0.102	0.102	0.000	0.000	0.000	0.000
87	A	116	ASP	-1	-0.824	-0.903	7.960	0.440	0.440	0.000	0.000	0.000	0.000
88	A	117	SER	0	0.007	-0.023	4.605	-0.476	-0.422	-0.001	-0.017	-0.035	0.000
89	A	118	GLN	0	0.012	0.014	4.770	-2.168	-2.064	-0.001	-0.002	-0.101	0.000
90	A	119	LEU	0	-0.033	0.001	7.275	-0.407	-0.407	0.000	0.000	0.000	0.000
91	A	120	ILE	0	-0.017	-0.027	3.925	-0.619	-0.351	0.002	-0.038	-0.232	0.000
92	A	121	GLY	0	-0.007	-0.001	3.388	-1.297	-1.050	0.014	-0.094	-0.167	0.000
93	A	122	GLN	0	0.011	0.024	4.366	-1.315	-1.152	-0.001	-0.018	-0.144	0.000
94	A	123	PHE	0	0.008	0.007	7.301	0.480	0.480	0.000	0.000	0.000	0.000
95	A	124	GLY	0	-0.026	-0.003	6.905	0.448	0.448	0.000	0.000	0.000	0.000
96	A	125	VAL	0	0.041	0.024	5.591	0.546	0.546	0.000	0.000	0.000	0.000
97	A	126	GLY	0	0.041	0.036	8.055	0.562	0.562	0.000	0.000	0.000	0.000
98	A	127	PHE	0	-0.001	-0.004	11.016	0.284	0.284	0.000	0.000	0.000	0.000
99	A	128	TYR	0	0.026	0.001	9.799	0.244	0.244	0.000	0.000	0.000	0.000
100	A	129	SER	0	0.003	-0.033	11.450	0.207	0.207	0.000	0.000	0.000	0.000
101	A	130	ALA	0	0.015	0.007	13.203	0.139	0.139	0.000	0.000	0.000	0.000
102	A	131	PHE	0	-0.019	-0.005	15.243	0.104	0.104	0.000	0.000	0.000	0.000
103	A	132	ILE	0	-0.035	0.004	14.418	0.106	0.106	0.000	0.000	0.000	0.000
104	A	133	VAL	0	0.003	0.001	17.326	0.069	0.069	0.000	0.000	0.000	0.000
105	A	134	ALA	0	-0.008	0.000	19.579	0.044	0.044	0.000	0.000	0.000	0.000
106	A	135	ASP	-1	-0.896	-0.966	20.236	-0.227	-0.227	0.000	0.000	0.000	0.000
107	A	136	LYS	1	0.838	0.913	22.345	0.265	0.265	0.000	0.000	0.000	0.000
108	A	137	VAL	0	0.003	0.005	18.274	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	138	THR	0	-0.042	-0.048	21.237	0.027	0.027	0.000	0.000	0.000	0.000
110	A	139	VAL	0	-0.025	-0.022	18.839	-0.051	-0.051	0.000	0.000	0.000	0.000
111	A	140	ARG	1	0.831	0.893	22.301	0.362	0.362	0.000	0.000	0.000	0.000
112	A	141	THR	0	-0.009	-0.016	22.039	-0.043	-0.043	0.000	0.000	0.000	0.000
113	A	142	ARG	1	0.794	0.865	24.553	0.323	0.323	0.000	0.000	0.000	0.000
114	A	143	ALA	0	-0.060	-0.008	24.312	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	144	ALA	0	0.021	-0.001	25.284	0.030	0.030	0.000	0.000	0.000	0.000
116	A	145	GLY	0	-0.042	-0.032	27.225	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	146	GLU	-1	-0.900	-0.918	28.246	-0.187	-0.187	0.000	0.000	0.000	0.000
118	A	147	LYS	1	0.830	0.892	30.330	0.175	0.175	0.000	0.000	0.000	0.000
119	A	148	PRO	0	0.044	0.037	31.969	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	149	GLU	-1	-0.888	-0.972	32.769	-0.177	-0.177	0.000	0.000	0.000	0.000
121	A	150	ASN	0	-0.072	-0.027	29.721	0.012	0.012	0.000	0.000	0.000	0.000
122	A	151	GLY	0	0.061	0.034	27.924	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	152	VAL	0	-0.064	-0.044	24.026	0.022	0.022	0.000	0.000	0.000	0.000
124	A	153	PHE	0	-0.007	0.009	25.608	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	154	TRP	0	0.031	-0.013	17.753	0.003	0.003	0.000	0.000	0.000	0.000
126	A	155	GLU	-1	-0.806	-0.863	22.453	-0.274	-0.274	0.000	0.000	0.000	0.000
127	A	156	SER	0	-0.017	-0.023	19.585	0.030	0.030	0.000	0.000	0.000	0.000
128	A	157	ALA	0	0.036	0.017	21.711	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	158	GLY	0	0.006	0.008	17.776	0.005	0.005	0.000	0.000	0.000	0.000
130	A	159	GLU	-1	-0.884	-0.951	17.552	0.063	0.063	0.000	0.000	0.000	0.000
131	A	160	GLY	0	0.021	0.042	18.133	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	161	GLU	-1	-1.048	-1.039	19.193	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	162	TYR	0	0.013	0.024	19.092	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	163	THR	0	-0.019	0.006	21.791	0.036	0.036	0.000	0.000	0.000	0.000
135	A	164	VAL	0	-0.009	-0.015	22.765	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	165	ALA	0	-0.042	-0.019	24.886	0.030	0.030	0.000	0.000	0.000	0.000
137	A	166	ASP	-1	-0.805	-0.882	27.735	-0.203	-0.203	0.000	0.000	0.000	0.000
138	A	167	ILE	0	-0.077	-0.035	28.204	0.014	0.014	0.000	0.000	0.000	0.000
139	A	168	THR	0	0.001	-0.002	31.099	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	169	LYS	1	0.690	0.840	26.450	0.367	0.367	0.000	0.000	0.000	0.000
141	A	170	GLU	-1	-0.865	-0.939	31.630	-0.209	-0.209	0.000	0.000	0.000	0.000
142	A	171	ASP	-1	-0.858	-0.906	29.195	-0.323	-0.323	0.000	0.000	0.000	0.000
143	A	172	ARG	1	0.856	0.932	26.752	0.368	0.368	0.000	0.000	0.000	0.000
144	A	173	GLY	0	-0.013	0.013	23.927	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	174	THR	0	-0.055	-0.067	19.633	0.037	0.037	0.000	0.000	0.000	0.000
146	A	175	GLU	-1	-0.817	-0.868	22.663	-0.364	-0.364	0.000	0.000	0.000	0.000
147	A	176	ILE	0	-0.004	-0.005	17.549	0.001	0.001	0.000	0.000	0.000	0.000
148	A	177	THR	0	-0.009	-0.015	21.833	0.005	0.005	0.000	0.000	0.000	0.000
149	A	178	LEU	0	-0.018	-0.006	18.758	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	179	HIS	0	0.009	-0.001	22.826	0.012	0.012	0.000	0.000	0.000	0.000
151	A	180	LEU	0	-0.007	0.002	23.315	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	181	ARG	1	0.888	0.955	19.303	0.305	0.305	0.000	0.000	0.000	0.000
153	A	182	GLU	-1	-0.898	-0.946	25.443	-0.168	-0.168	0.000	0.000	0.000	0.000
154	A	183	GLY	0	-0.018	0.002	27.627	0.005	0.005	0.000	0.000	0.000	0.000
155	A	184	GLU	-1	-0.833	-0.912	23.092	-0.336	-0.336	0.000	0.000	0.000	0.000
156	A	185	ASP	-1	-0.826	-0.922	26.110	-0.239	-0.239	0.000	0.000	0.000	0.000
157	A	186	GLU	-1	-0.822	-0.892	24.035	-0.341	-0.341	0.000	0.000	0.000	0.000
158	A	187	PHE	0	-0.042	-0.031	21.129	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	188	LEU	0	-0.044	-0.021	25.697	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	189	ASP	-1	-0.873	-0.933	29.129	-0.234	-0.234	0.000	0.000	0.000	0.000
161	A	190	ASP	-1	-0.839	-0.891	28.865	-0.315	-0.315	0.000	0.000	0.000	0.000
162	A	191	TRP	0	0.019	0.008	29.236	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	192	ARG	1	0.798	0.892	22.350	0.371	0.371	0.000	0.000	0.000	0.000
164	A	193	VAL	0	0.042	0.016	24.495	-0.044	-0.044	0.000	0.000	0.000	0.000
165	A	194	ARG	1	0.821	0.866	24.603	0.269	0.269	0.000	0.000	0.000	0.000
166	A	195	SER	0	-0.044	0.001	25.815	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	196	ILE	0	0.032	0.012	19.635	-0.030	-0.030	0.000	0.000	0.000	0.000
168	A	197	ILE	0	0.022	0.018	20.697	-0.066	-0.066	0.000	0.000	0.000	0.000
169	A	198	SER	0	-0.024	-0.005	21.564	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	199	LYS	1	0.848	0.915	17.347	0.720	0.720	0.000	0.000	0.000	0.000
171	A	200	TYR	0	0.022	0.009	15.243	-0.068	-0.068	0.000	0.000	0.000	0.000
172	A	201	SER	0	0.002	-0.028	18.549	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	202	ASP	-1	-0.862	-0.905	20.727	-0.480	-0.480	0.000	0.000	0.000	0.000
174	A	203	HIS	0	-0.020	0.003	14.701	0.049	0.049	0.000	0.000	0.000	0.000
175	A	204	ILE	0	0.004	0.003	16.130	-0.071	-0.071	0.000	0.000	0.000	0.000
176	A	205	ALA	0	-0.010	-0.003	19.218	0.073	0.073	0.000	0.000	0.000	0.000
177	A	206	LEU	0	-0.021	0.005	20.495	0.062	0.062	0.000	0.000	0.000	0.000
178	A	207	PRO	0	0.021	-0.003	22.404	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	208	VAL	0	0.028	0.029	21.074	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	209	GLU	-1	-0.790	-0.876	24.230	-0.324	-0.324	0.000	0.000	0.000	0.000
181	A	210	ILE	0	-0.017	-0.005	26.344	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	211	GLU	-1	-0.783	-0.895	28.590	-0.259	-0.259	0.000	0.000	0.000	0.000
183	A	212	LYS	1	0.795	0.890	31.622	0.247	0.247	0.000	0.000	0.000	0.000
184	A	213	ARG	1	0.803	0.884	34.807	0.227	0.227	0.000	0.000	0.000	0.000
185	A	214	GLU	-1	-0.889	-0.963	37.615	-0.187	-0.187	0.000	0.000	0.000	0.000
186	A	215	GLU	-1	-0.862	-0.923	40.206	-0.184	-0.184	0.000	0.000	0.000	0.000
187	A	216	LYS	1	0.792	0.907	43.369	0.158	0.158	0.000	0.000	0.000	0.000
188	A	217	ASP	-1	-0.921	-0.966	46.963	-0.121	-0.121	0.000	0.000	0.000	0.000
189	A	218	GLY	0	-0.045	-0.025	48.656	0.006	0.006	0.000	0.000	0.000	0.000
190	A	219	GLU	-1	-0.917	-0.949	45.977	-0.146	-0.146	0.000	0.000	0.000	0.000
191	A	220	THR	0	0.040	0.020	40.439	0.001	0.001	0.000	0.000	0.000	0.000
192	A	221	VAL	0	-0.028	0.002	40.645	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	222	ILE	0	0.009	0.000	35.491	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	223	SER	0	-0.060	-0.031	36.364	0.002	0.002	0.000	0.000	0.000	0.000
195	A	224	TRP	0	0.019	-0.009	29.362	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	225	GLU	-1	-0.847	-0.903	31.517	-0.254	-0.254	0.000	0.000	0.000	0.000
197	A	226	LYS	1	0.807	0.877	28.555	0.327	0.327	0.000	0.000	0.000	0.000
198	A	227	ILE	0	-0.013	-0.005	26.027	0.024	0.024	0.000	0.000	0.000	0.000
199	A	228	ASN	0	-0.025	-0.026	22.459	0.001	0.001	0.000	0.000	0.000	0.000
200	A	229	LYS	1	0.798	0.878	25.208	0.476	0.476	0.000	0.000	0.000	0.000
201	A	230	ALA	0	-0.053	-0.007	24.806	0.022	0.022	0.000	0.000	0.000	0.000
202	A	231	GLN	0	0.028	-0.001	24.603	0.045	0.045	0.000	0.000	0.000	0.000
203	A	232	ALA	0	0.027	0.018	22.125	-0.032	-0.032	0.000	0.000	0.000	0.000
204	A	233	LEU	0	0.046	0.043	19.094	0.051	0.051	0.000	0.000	0.000	0.000
205	A	234	TRP	0	-0.017	-0.034	19.372	0.031	0.031	0.000	0.000	0.000	0.000
206	A	235	THR	0	-0.042	-0.017	22.671	0.051	0.051	0.000	0.000	0.000	0.000
207	A	236	ARG	1	0.787	0.870	23.883	0.483	0.483	0.000	0.000	0.000	0.000
208	A	237	ASN	0	-0.053	-0.046	27.031	0.003	0.003	0.000	0.000	0.000	0.000
209	A	238	LYS	1	0.887	0.927	26.123	0.245	0.245	0.000	0.000	0.000	0.000
210	A	239	SER	0	-0.027	-0.003	27.552	0.002	0.002	0.000	0.000	0.000	0.000
211	A	240	GLU	-1	-0.825	-0.909	28.547	-0.284	-0.284	0.000	0.000	0.000	0.000
212	A	241	ILE	0	-0.057	0.000	22.143	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	242	THR	0	0.010	0.015	22.563	0.031	0.031	0.000	0.000	0.000	0.000
214	A	243	ASP	-1	-0.832	-0.931	20.599	-0.386	-0.386	0.000	0.000	0.000	0.000
215	A	244	GLU	-1	-0.857	-0.934	18.559	-0.518	-0.518	0.000	0.000	0.000	0.000
216	A	245	GLU	-1	-0.755	-0.839	17.840	-0.569	-0.569	0.000	0.000	0.000	0.000
217	A	246	TYR	0	0.009	-0.019	17.824	-0.079	-0.079	0.000	0.000	0.000	0.000
218	A	247	LYS	1	0.846	0.925	14.777	0.391	0.391	0.000	0.000	0.000	0.000
219	A	248	GLU	-1	-0.790	-0.888	13.203	-1.423	-1.423	0.000	0.000	0.000	0.000
220	A	249	PHE	0	-0.014	-0.012	13.448	-0.181	-0.181	0.000	0.000	0.000	0.000
221	A	250	TYR	0	-0.027	-0.049	7.831	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	251	LYS	1	0.815	0.908	8.893	0.956	0.956	0.000	0.000	0.000	0.000
223	A	252	HIS	0	-0.086	-0.042	8.749	-0.486	-0.486	0.000	0.000	0.000	0.000
224	A	253	ILE	0	-0.084	-0.041	10.480	-0.144	-0.144	0.000	0.000	0.000	0.000
225	A	254	ALA	0	-0.010	-0.001	7.831	0.196	0.196	0.000	0.000	0.000	0.000
226	A	255	HIS	0	-0.006	0.001	4.610	-0.513	-0.453	-0.001	-0.005	-0.054	0.000
227	A	256	ASP	-1	-0.761	-0.841	3.288	-8.602	-7.602	0.046	-0.439	-0.607	-0.003
228	A	257	PHE	0	-0.062	-0.059	4.829	0.638	0.703	-0.001	-0.002	-0.062	0.000
229	A	258	ASN	0	-0.046	-0.016	6.337	0.677	0.677	0.000	0.000	0.000	0.000
230	A	259	ASP	-1	-0.786	-0.891	9.203	-0.961	-0.961	0.000	0.000	0.000	0.000
231	A	260	PRO	0	-0.060	0.001	12.138	0.132	0.132	0.000	0.000	0.000	0.000
232	A	261	LEU	0	-0.022	-0.014	13.216	0.061	0.061	0.000	0.000	0.000	0.000
233	A	262	THR	0	-0.008	-0.015	16.209	0.016	0.016	0.000	0.000	0.000	0.000
234	A	263	TRP	0	0.015	-0.006	16.951	-0.070	-0.070	0.000	0.000	0.000	0.000
235	A	264	SER	0	-0.012	-0.009	19.046	0.066	0.066	0.000	0.000	0.000	0.000
236	A	265	HIS	0	-0.003	0.027	21.719	-0.021	-0.021	0.000	0.000	0.000	0.000
237	A	266	ASN	0	-0.081	-0.059	22.993	0.049	0.049	0.000	0.000	0.000	0.000
238	A	267	ARG	1	0.878	0.939	25.707	0.227	0.227	0.000	0.000	0.000	0.000
239	A	268	VAL	0	-0.080	-0.034	28.471	0.022	0.022	0.000	0.000	0.000	0.000
240	A	269	GLU	-1	-0.746	-0.852	31.163	-0.209	-0.209	0.000	0.000	0.000	0.000
241	A	270	GLY	0	-0.005	0.001	34.203	0.013	0.013	0.000	0.000	0.000	0.000
242	A	271	LYS	1	0.875	0.915	36.229	0.122	0.122	0.000	0.000	0.000	0.000
243	A	272	GLN	0	-0.034	-0.015	30.936	0.018	0.018	0.000	0.000	0.000	0.000
244	A	273	GLU	-1	-0.866	-0.904	31.968	-0.214	-0.214	0.000	0.000	0.000	0.000
245	A	274	TYR	0	0.023	-0.005	25.387	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	275	THR	0	0.000	-0.007	24.525	0.021	0.021	0.000	0.000	0.000	0.000
247	A	276	SER	0	-0.049	-0.027	22.084	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	277	LEU	0	-0.016	-0.005	17.921	0.042	0.042	0.000	0.000	0.000	0.000
249	A	278	LEU	0	-0.024	0.013	17.088	-0.067	-0.067	0.000	0.000	0.000	0.000
250	A	279	TYR	0	0.039	-0.023	13.601	0.024	0.024	0.000	0.000	0.000	0.000
251	A	280	ILE	0	0.015	0.005	14.174	0.033	0.033	0.000	0.000	0.000	0.000
252	A	281	PRO	0	0.042	0.027	8.976	-0.032	-0.032	0.000	0.000	0.000	0.000
253	A	282	SER	0	-0.019	-0.036	10.749	0.177	0.177	0.000	0.000	0.000	0.000
254	A	283	GLN	0	-0.025	-0.013	6.939	-0.359	-0.359	0.000	0.000	0.000	0.000
255	A	284	ALA	0	0.011	0.008	8.450	-0.243	-0.243	0.000	0.000	0.000	0.000
256	A	285	PRO	0	-0.001	0.005	5.011	0.765	0.930	-0.001	-0.005	-0.159	0.000
257	A	286	TRP	0	-0.024	-0.023	4.037	-1.892	-1.328	0.002	-0.100	-0.466	0.000
258	A	287	ASP	-1	-0.895	-0.969	5.281	1.419	1.419	0.000	0.000	0.000	0.000
259	A	288	MET	0	-0.014	0.028	7.854	-0.522	-0.522	0.000	0.000	0.000	0.000
260	A	289	TRP	0	-0.006	-0.021	10.528	-0.353	-0.353	0.000	0.000	0.000	0.000
261	A	290	ASN	0	0.000	0.020	8.010	-0.037	-0.037	0.000	0.000	0.000	0.000
262	A	291	ARG	1	0.881	0.934	12.077	-0.437	-0.437	0.000	0.000	0.000	0.000
263	A	292	ASP	-1	-0.927	-0.974	11.343	0.249	0.249	0.000	0.000	0.000	0.000
264	A	293	HIS	0	-0.072	-0.041	11.561	0.043	0.043	0.000	0.000	0.000	0.000
265	A	294	LYS	1	0.824	0.915	6.242	2.331	2.331	0.000	0.000	0.000	0.000
266	A	295	HIS	0	-0.022	-0.005	9.522	-0.200	-0.200	0.000	0.000	0.000	0.000
267	A	296	GLY	0	0.040	0.008	12.140	0.023	0.023	0.000	0.000	0.000	0.000
268	A	297	LEU	0	-0.065	-0.026	13.819	-0.083	-0.083	0.000	0.000	0.000	0.000
269	A	298	LYS	1	0.888	0.948	12.693	1.477	1.477	0.000	0.000	0.000	0.000
270	A	299	LEU	0	-0.052	-0.018	16.564	0.072	0.072	0.000	0.000	0.000	0.000
271	A	300	TYR	0	-0.032	-0.050	17.696	-0.046	-0.046	0.000	0.000	0.000	0.000
272	A	301	VAL	0	0.009	-0.004	22.572	0.037	0.037	0.000	0.000	0.000	0.000
273	A	302	GLN	0	-0.016	-0.017	26.349	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	303	ARG	1	0.841	0.923	25.238	0.388	0.388	0.000	0.000	0.000	0.000
275	A	304	VAL	0	-0.046	-0.012	24.253	-0.042	-0.042	0.000	0.000	0.000	0.000
276	A	305	PHE	0	-0.009	0.007	15.818	0.028	0.028	0.000	0.000	0.000	0.000
277	A	306	ILE	0	-0.027	-0.025	20.934	0.042	0.042	0.000	0.000	0.000	0.000
278	A	307	MET	0	-0.055	-0.033	18.474	0.047	0.047	0.000	0.000	0.000	0.000
279	A	308	ASP	-1	-0.780	-0.895	12.557	-1.458	-1.458	0.000	0.000	0.000	0.000
280	A	309	ASP	-1	-0.798	-0.861	10.531	-1.305	-1.305	0.000	0.000	0.000	0.000
281	A	310	ALA	0	0.027	0.015	13.966	0.138	0.138	0.000	0.000	0.000	0.000
282	A	311	GLU	-1	-0.851	-0.932	16.291	-0.100	-0.100	0.000	0.000	0.000	0.000
283	A	312	GLN	0	-0.041	-0.020	17.894	0.017	0.017	0.000	0.000	0.000	0.000
284	A	313	PHE	0	-0.025	-0.022	19.846	0.038	0.038	0.000	0.000	0.000	0.000
285	A	314	MET	0	0.005	0.006	17.358	0.005	0.005	0.000	0.000	0.000	0.000
286	A	315	PRO	0	-0.025	0.003	20.354	0.012	0.012	0.000	0.000	0.000	0.000
287	A	316	ASN	0	0.024	0.002	19.224	-0.023	-0.023	0.000	0.000	0.000	0.000
288	A	317	TYR	0	-0.023	-0.025	18.636	0.035	0.035	0.000	0.000	0.000	0.000
289	A	318	LEU	0	-0.025	-0.020	18.189	0.014	0.014	0.000	0.000	0.000	0.000
290	A	319	ARG	1	0.765	0.864	14.309	-0.455	-0.455	0.000	0.000	0.000	0.000
291	A	320	PHE	0	0.032	0.000	12.155	-0.029	-0.029	0.000	0.000	0.000	0.000
292	A	321	VAL	0	-0.054	-0.019	12.366	-0.108	-0.108	0.000	0.000	0.000	0.000
293	A	322	ARG	1	0.856	0.916	7.037	1.885	1.885	0.000	0.000	0.000	0.000
294	A	323	GLY	0	0.022	-0.003	12.924	0.064	0.064	0.000	0.000	0.000	0.000
295	A	324	LEU	0	-0.032	-0.002	15.045	-0.050	-0.050	0.000	0.000	0.000	0.000
296	A	325	ILE	0	-0.033	-0.018	17.837	0.073	0.073	0.000	0.000	0.000	0.000
297	A	326	ASP	-1	-0.771	-0.872	21.531	-0.445	-0.445	0.000	0.000	0.000	0.000
298	A	327	SER	0	-0.024	-0.034	24.269	0.031	0.031	0.000	0.000	0.000	0.000
299	A	328	SER	0	0.026	0.000	27.555	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	329	ASP	-1	-0.877	-0.923	30.575	-0.205	-0.205	0.000	0.000	0.000	0.000
301	A	330	LEU	0	-0.014	0.000	26.361	0.017	0.017	0.000	0.000	0.000	0.000
302	A	331	PRO	0	-0.024	-0.016	30.284	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	332	LEU	0	0.045	0.027	28.607	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	333	ASN	0	-0.011	-0.004	28.964	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	334	VAL	0	-0.022	-0.002	25.656	0.018	0.018	0.000	0.000	0.000	0.000
306	A	335	SER	0	0.053	0.017	25.463	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	336	ARG	1	0.937	0.945	21.299	0.131	0.131	0.000	0.000	0.000	0.000
308	A	337	GLU	-1	-0.808	-0.904	24.193	-0.089	-0.089	0.000	0.000	0.000	0.000
309	A	338	ILE	0	-0.018	-0.002	27.556	0.014	0.014	0.000	0.000	0.000	0.000
310	A	339	LEU	0	-0.011	0.009	22.841	0.011	0.011	0.000	0.000	0.000	0.000
311	A	340	GLN	0	0.005	0.015	25.569	0.015	0.015	0.000	0.000	0.000	0.000
312	A	341	ASP	-1	-0.925	-0.942	26.810	-0.057	-0.057	0.000	0.000	0.000	0.000
313	A	342	SER	0	0.001	-0.006	30.098	0.009	0.009	0.000	0.000	0.000	0.000
314	A	343	THR	0	0.011	-0.024	30.666	0.001	0.001	0.000	0.000	0.000	0.000
315	A	344	VAL	0	0.006	0.014	29.838	0.002	0.002	0.000	0.000	0.000	0.000
316	A	345	THR	0	0.049	0.008	25.185	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	346	ARG	1	0.850	0.934	26.953	0.078	0.078	0.000	0.000	0.000	0.000
318	A	347	ASN	0	-0.056	-0.033	29.106	0.016	0.016	0.000	0.000	0.000	0.000
319	A	348	LEU	0	0.001	0.000	25.190	0.004	0.004	0.000	0.000	0.000	0.000
320	A	349	ARG	1	0.923	0.990	23.129	0.053	0.053	0.000	0.000	0.000	0.000
321	A	350	ASN	0	0.028	0.029	24.847	0.005	0.005	0.000	0.000	0.000	0.000
322	A	351	ALA	0	-0.016	-0.005	27.503	0.010	0.010	0.000	0.000	0.000	0.000
323	A	352	LEU	0	-0.022	-0.019	21.675	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	353	THR	0	0.033	-0.001	23.079	0.000	0.000	0.000	0.000	0.000	0.000
325	A	354	LYS	1	0.940	0.980	24.109	0.072	0.072	0.000	0.000	0.000	0.000
326	A	355	ARG	1	0.917	0.970	23.461	0.197	0.197	0.000	0.000	0.000	0.000
327	A	356	VAL	0	0.039	0.025	19.462	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	357	LEU	0	0.006	0.009	21.983	0.014	0.014	0.000	0.000	0.000	0.000
329	A	358	GLN	0	0.003	-0.007	24.720	0.002	0.002	0.000	0.000	0.000	0.000
330	A	359	MET	0	-0.052	0.003	18.225	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	360	LEU	0	0.004	0.004	19.107	0.002	0.002	0.000	0.000	0.000	0.000
332	A	361	GLU	-1	-0.919	-0.967	22.649	-0.019	-0.019	0.000	0.000	0.000	0.000
333	A	362	LYS	1	0.767	0.851	25.013	0.131	0.131	0.000	0.000	0.000	0.000
334	A	363	LEU	0	0.020	0.012	19.283	0.002	0.002	0.000	0.000	0.000	0.000
335	A	364	ALA	0	-0.035	-0.021	23.580	0.015	0.015	0.000	0.000	0.000	0.000
336	A	365	LYS	1	0.792	0.884	25.597	0.004	0.004	0.000	0.000	0.000	0.000
337	A	366	ASP	-1	-0.808	-0.867	25.664	-0.116	-0.116	0.000	0.000	0.000	0.000
338	A	367	ASP	-1	-0.856	-0.923	23.053	-0.055	-0.055	0.000	0.000	0.000	0.000
339	A	368	ALA	0	0.057	0.020	23.505	0.010	0.010	0.000	0.000	0.000	0.000
340	A	369	GLU	-1	-0.910	-0.930	21.701	0.130	0.130	0.000	0.000	0.000	0.000
341	A	370	LYS	1	0.881	0.926	18.783	0.172	0.172	0.000	0.000	0.000	0.000
342	A	371	TYR	0	-0.040	-0.036	19.119	0.024	0.024	0.000	0.000	0.000	0.000
343	A	372	GLN	0	-0.037	-0.037	20.868	0.011	0.011	0.000	0.000	0.000	0.000
344	A	373	THR	0	-0.034	-0.030	15.751	0.062	0.062	0.000	0.000	0.000	0.000
345	A	374	PHE	0	0.004	-0.002	16.040	0.076	0.076	0.000	0.000	0.000	0.000
346	A	375	TRP	0	0.030	0.025	17.100	0.062	0.062	0.000	0.000	0.000	0.000
347	A	376	GLN	0	-0.018	-0.009	18.093	0.022	0.022	0.000	0.000	0.000	0.000
348	A	377	GLN	0	-0.035	-0.012	11.432	0.304	0.304	0.000	0.000	0.000	0.000
349	A	378	PHE	0	-0.007	-0.001	10.722	0.106	0.106	0.000	0.000	0.000	0.000
350	A	379	GLY	0	0.017	0.006	16.095	-0.047	-0.047	0.000	0.000	0.000	0.000
351	A	380	LEU	0	-0.041	-0.029	17.052	-0.029	-0.029	0.000	0.000	0.000	0.000
352	A	381	VAL	0	-0.009	0.007	15.022	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	382	LEU	0	0.009	0.005	18.428	-0.051	-0.051	0.000	0.000	0.000	0.000
354	A	383	LYS	1	0.774	0.853	21.200	-0.309	-0.309	0.000	0.000	0.000	0.000
355	A	384	GLU	-1	-0.795	-0.875	19.122	0.310	0.310	0.000	0.000	0.000	0.000
356	A	385	GLY	0	0.009	-0.006	23.569	-0.023	-0.023	0.000	0.000	0.000	0.000
357	A	386	PRO	0	-0.059	-0.046	25.032	-0.018	-0.018	0.000	0.000	0.000	0.000
358	A	387	ALA	0	-0.006	0.016	27.212	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	388	GLU	-1	-0.862	-0.926	23.345	0.036	0.036	0.000	0.000	0.000	0.000
360	A	389	ASP	-1	-0.821	-0.901	26.572	-0.032	-0.032	0.000	0.000	0.000	0.000
361	A	390	PHE	0	0.042	0.020	28.523	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	391	ALA	0	-0.039	-0.018	31.446	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	392	ASN	0	-0.068	-0.060	28.280	-0.017	-0.017	0.000	0.000	0.000	0.000
364	A	393	GLN	0	0.022	0.012	30.106	0.001	0.001	0.000	0.000	0.000	0.000
365	A	394	GLU	-1	-0.942	-0.964	31.072	0.017	0.017	0.000	0.000	0.000	0.000
366	A	395	ALA	0	0.033	0.008	29.046	0.006	0.006	0.000	0.000	0.000	0.000
367	A	396	ILE	0	-0.018	-0.011	25.594	0.005	0.005	0.000	0.000	0.000	0.000
368	A	397	ALA	0	0.022	0.002	27.167	0.016	0.016	0.000	0.000	0.000	0.000
369	A	398	LYS	1	0.845	0.924	29.585	0.004	0.004	0.000	0.000	0.000	0.000
370	A	399	LEU	0	-0.010	0.004	23.778	0.001	0.001	0.000	0.000	0.000	0.000
371	A	400	LEU	0	-0.026	0.015	24.965	0.019	0.019	0.000	0.000	0.000	0.000
372	A	401	ARG	1	0.835	0.918	24.915	-0.108	-0.108	0.000	0.000	0.000	0.000
373	A	402	PHE	0	0.039	0.012	26.009	0.023	0.023	0.000	0.000	0.000	0.000
374	A	403	ALA	0	0.046	0.036	28.105	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	404	SER	0	-0.015	-0.047	29.861	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	405	THR	0	-0.022	-0.016	33.715	0.003	0.003	0.000	0.000	0.000	0.000
377	A	406	HIS	0	-0.024	0.014	35.695	0.000	0.000	0.000	0.000	0.000	0.000
378	A	407	THR	0	-0.013	-0.025	32.895	-0.007	-0.007	0.000	0.000	0.000	0.000
379	A	408	ASP	-1	-0.855	-0.891	33.364	0.171	0.171	0.000	0.000	0.000	0.000
380	A	409	SER	0	0.038	0.023	28.821	0.020	0.020	0.000	0.000	0.000	0.000
381	A	410	SER	0	-0.003	-0.008	25.849	-0.013	-0.013	0.000	0.000	0.000	0.000
382	A	411	ALA	0	-0.008	-0.003	25.167	0.018	0.018	0.000	0.000	0.000	0.000
383	A	412	GLN	0	-0.021	-0.018	23.506	-0.039	-0.039	0.000	0.000	0.000	0.000
384	A	413	THR	0	0.035	0.026	25.233	0.000	0.000	0.000	0.000	0.000	0.000
385	A	414	VAL	0	-0.034	0.010	27.569	-0.020	-0.020	0.000	0.000	0.000	0.000
386	A	415	SER	0	0.012	-0.037	29.649	0.009	0.009	0.000	0.000	0.000	0.000
387	A	416	LEU	0	0.041	0.004	30.817	0.000	0.000	0.000	0.000	0.000	0.000
388	A	417	GLU	-1	-0.787	-0.873	33.088	0.016	0.016	0.000	0.000	0.000	0.000
389	A	418	ASP	-1	-0.889	-0.908	32.318	0.068	0.068	0.000	0.000	0.000	0.000
390	A	419	TYR	0	-0.008	-0.025	35.190	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	420	VAL	0	0.046	0.009	37.021	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	421	SER	0	-0.077	-0.029	38.525	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	422	ARG	1	0.815	0.881	35.051	-0.088	-0.088	0.000	0.000	0.000	0.000
394	A	423	MET	0	-0.037	0.025	40.996	0.003	0.003	0.000	0.000	0.000	0.000
395	A	424	LYS	1	0.836	0.913	43.381	-0.068	-0.068	0.000	0.000	0.000	0.000
396	A	425	GLU	-1	-0.903	-0.957	47.150	0.039	0.039	0.000	0.000	0.000	0.000
397	A	426	GLY	0	-0.027	-0.022	50.108	0.003	0.003	0.000	0.000	0.000	0.000
398	A	427	GLN	0	-0.048	-0.011	41.855	0.000	0.000	0.000	0.000	0.000	0.000
399	A	428	GLU	-1	-0.876	-0.926	45.034	0.045	0.045	0.000	0.000	0.000	0.000
400	A	429	LYS	1	0.799	0.881	42.693	-0.070	-0.070	0.000	0.000	0.000	0.000
401	A	430	ILE	0	0.008	0.012	36.501	0.001	0.001	0.000	0.000	0.000	0.000
402	A	431	TYR	0	0.000	-0.005	39.053	0.004	0.004	0.000	0.000	0.000	0.000
403	A	432	TYR	0	0.039	0.011	34.021	0.000	0.000	0.000	0.000	0.000	0.000
404	A	433	ILE	0	-0.041	-0.014	34.237	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	434	THR	0	-0.008	-0.024	30.861	0.004	0.004	0.000	0.000	0.000	0.000
406	A	435	ALA	0	-0.026	-0.012	30.931	-0.009	-0.009	0.000	0.000	0.000	0.000
407	A	436	ASP	-1	-0.889	-0.940	28.103	0.282	0.282	0.000	0.000	0.000	0.000
408	A	437	SER	0	-0.009	-0.013	26.830	0.026	0.026	0.000	0.000	0.000	0.000
409	A	438	TYR	0	0.027	0.005	27.597	-0.021	-0.021	0.000	0.000	0.000	0.000
410	A	439	ALA	0	0.004	0.002	29.441	-0.020	-0.020	0.000	0.000	0.000	0.000
411	A	440	ALA	0	0.028	0.035	31.348	-0.018	-0.018	0.000	0.000	0.000	0.000
412	A	441	ALA	0	0.025	0.010	32.123	-0.016	-0.016	0.000	0.000	0.000	0.000
413	A	442	LYS	1	0.792	0.868	33.485	-0.203	-0.203	0.000	0.000	0.000	0.000
414	A	443	SER	0	-0.027	-0.041	35.295	-0.014	-0.014	0.000	0.000	0.000	0.000
415	A	444	SER	0	0.054	0.043	37.322	-0.012	-0.012	0.000	0.000	0.000	0.000
416	A	445	PRO	0	0.019	0.003	39.087	-0.006	-0.006	0.000	0.000	0.000	0.000
417	A	446	HIS	0	-0.008	-0.013	40.750	-0.013	-0.013	0.000	0.000	0.000	0.000
418	A	447	LEU	0	-0.009	0.011	36.889	-0.007	-0.007	0.000	0.000	0.000	0.000
419	A	448	GLU	-1	-0.831	-0.907	41.331	0.110	0.110	0.000	0.000	0.000	0.000
420	A	449	LEU	0	-0.093	-0.028	44.447	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	450	LEU	0	0.014	0.002	42.009	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	451	ARG	1	0.843	0.909	37.967	-0.140	-0.140	0.000	0.000	0.000	0.000
423	A	452	LYS	1	0.962	0.978	43.804	-0.081	-0.081	0.000	0.000	0.000	0.000
424	A	453	LYS	1	0.882	0.951	47.104	-0.068	-0.068	0.000	0.000	0.000	0.000
425	A	454	GLY	0	0.002	0.011	46.170	-0.005	-0.005	0.000	0.000	0.000	0.000
426	A	455	ILE	0	-0.049	-0.027	42.686	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	456	GLU	-1	-0.765	-0.825	36.196	0.106	0.106	0.000	0.000	0.000	0.000
428	A	457	VAL	0	-0.014	-0.007	37.047	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	458	LEU	0	0.028	0.011	32.673	0.007	0.007	0.000	0.000	0.000	0.000
430	A	459	LEU	0	-0.051	-0.040	31.552	0.000	0.000	0.000	0.000	0.000	0.000
431	A	460	LEU	0	-0.004	0.008	29.000	0.014	0.014	0.000	0.000	0.000	0.000
432	A	461	SER	0	-0.010	-0.010	26.297	-0.005	-0.005	0.000	0.000	0.000	0.000
433	A	462	ASP	-1	-0.782	-0.850	23.181	0.396	0.396	0.000	0.000	0.000	0.000
434	A	463	ARG	1	0.942	0.953	20.406	-0.469	-0.469	0.000	0.000	0.000	0.000
435	A	464	ILE	0	0.013	0.013	22.154	-0.015	-0.015	0.000	0.000	0.000	0.000
436	A	465	ASP	-1	-0.749	-0.878	25.047	0.228	0.228	0.000	0.000	0.000	0.000
437	A	466	GLU	-1	-0.878	-0.927	27.798	0.156	0.156	0.000	0.000	0.000	0.000
438	A	467	TRP	0	-0.032	-0.001	24.797	-0.007	-0.007	0.000	0.000	0.000	0.000
439	A	468	MET	0	0.020	0.031	27.044	-0.020	-0.020	0.000	0.000	0.000	0.000
440	A	469	MET	0	-0.016	-0.009	29.049	-0.018	-0.018	0.000	0.000	0.000	0.000
441	A	470	ASN	0	-0.092	-0.040	32.296	-0.006	-0.006	0.000	0.000	0.000	0.000
442	A	471	TYR	0	0.003	0.003	30.549	-0.008	-0.008	0.000	0.000	0.000	0.000
443	A	472	LEU	0	-0.035	-0.011	29.915	-0.014	-0.014	0.000	0.000	0.000	0.000
444	A	473	THR	0	-0.001	-0.009	33.331	0.001	0.001	0.000	0.000	0.000	0.000
445	A	474	GLU	-1	-0.934	-0.977	36.912	0.045	0.045	0.000	0.000	0.000	0.000
446	A	475	PHE	0	-0.007	-0.007	33.385	0.000	0.000	0.000	0.000	0.000	0.000
447	A	476	ASP	-1	-0.920	-0.958	37.140	0.032	0.032	0.000	0.000	0.000	0.000
448	A	477	GLY	0	0.024	0.033	39.469	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	478	LYS	1	0.814	0.881	40.932	-0.042	-0.042	0.000	0.000	0.000	0.000
450	A	479	PRO	0	0.024	0.013	40.059	0.005	0.005	0.000	0.000	0.000	0.000
451	A	480	PHE	0	0.024	0.001	34.278	0.003	0.003	0.000	0.000	0.000	0.000
452	A	481	GLN	0	-0.068	-0.050	38.919	0.005	0.005	0.000	0.000	0.000	0.000
453	A	482	SER	0	0.022	0.030	36.909	0.003	0.003	0.000	0.000	0.000	0.000
454	A	483	VAL	0	-0.021	-0.040	38.705	-0.006	-0.006	0.000	0.000	0.000	0.000
455	A	484	SER	0	-0.031	-0.011	38.698	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	485	LYS	1	0.934	0.970	40.671	-0.115	-0.115	0.000	0.000	0.000	0.000
457	A	486	VAL	0	-0.007	-0.010	43.765	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	487	ASP	-1	-0.740	-0.821	45.785	0.078	0.078	0.000	0.000	0.000	0.000
459	A	488	GLU	-1	-0.826	-0.903	48.525	0.063	0.063	0.000	0.000	0.000	0.000
460	A	489	SER	0	-0.035	-0.043	46.287	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	490	LEU	0	0.004	-0.020	45.628	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	491	GLU	-1	-0.947	-0.952	49.694	0.063	0.063	0.000	0.000	0.000	0.000
463	A	492	LYS	1	0.822	0.917	51.371	-0.060	-0.060	0.000	0.000	0.000	0.000
464	A	493	LEU	0	-0.038	-0.018	48.737	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	501	ALA	0	0.049	0.009	62.161	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	502	LYS	1	0.894	0.925	61.516	-0.054	-0.054	0.000	0.000	0.000	0.000
467	A	503	GLU	-1	-0.783	-0.866	64.949	0.045	0.045	0.000	0.000	0.000	0.000
468	A	504	ALA	0	0.015	0.008	63.050	0.000	0.000	0.000	0.000	0.000	0.000
469	A	505	GLU	-1	-0.764	-0.870	60.673	0.061	0.061	0.000	0.000	0.000	0.000
470	A	506	LYS	1	0.822	0.903	63.533	-0.044	-0.044	0.000	0.000	0.000	0.000
471	A	507	ALA	0	0.012	0.007	66.448	0.000	0.000	0.000	0.000	0.000	0.000
472	A	508	LEU	0	0.020	0.006	60.325	0.001	0.001	0.000	0.000	0.000	0.000
473	A	509	THR	0	-0.056	-0.023	63.442	0.001	0.001	0.000	0.000	0.000	0.000
474	A	510	PRO	0	0.023	0.005	65.394	0.001	0.001	0.000	0.000	0.000	0.000
475	A	511	PHE	0	0.006	0.012	58.833	0.001	0.001	0.000	0.000	0.000	0.000
476	A	512	ILE	0	0.009	-0.003	59.965	0.002	0.002	0.000	0.000	0.000	0.000
477	A	513	ASP	-1	-0.891	-0.942	62.062	0.060	0.060	0.000	0.000	0.000	0.000
478	A	514	ARG	1	0.803	0.891	64.306	-0.063	-0.063	0.000	0.000	0.000	0.000
479	A	515	VAL	0	0.013	0.005	57.658	0.002	0.002	0.000	0.000	0.000	0.000
480	A	516	LYS	1	0.863	0.915	59.893	-0.066	-0.066	0.000	0.000	0.000	0.000
481	A	517	ALA	0	-0.028	-0.010	61.430	0.000	0.000	0.000	0.000	0.000	0.000
482	A	518	LEU	0	-0.049	-0.010	58.784	0.001	0.001	0.000	0.000	0.000	0.000
483	A	519	LEU	0	-0.014	-0.010	55.397	0.002	0.002	0.000	0.000	0.000	0.000
484	A	520	GLY	0	-0.005	-0.005	58.470	0.002	0.002	0.000	0.000	0.000	0.000
485	A	521	GLU	-1	-0.835	-0.902	58.247	0.077	0.077	0.000	0.000	0.000	0.000
486	A	522	ARG	1	0.819	0.900	52.405	-0.095	-0.095	0.000	0.000	0.000	0.000
487	A	523	VAL	0	-0.021	-0.002	52.295	0.004	0.004	0.000	0.000	0.000	0.000
488	A	524	LYS	1	0.828	0.908	51.831	-0.087	-0.087	0.000	0.000	0.000	0.000
489	A	525	ASP	-1	-0.805	-0.887	54.576	0.068	0.068	0.000	0.000	0.000	0.000
490	A	526	VAL	0	0.005	0.003	54.857	0.004	0.004	0.000	0.000	0.000	0.000
491	A	527	ARG	1	0.858	0.918	54.254	-0.079	-0.079	0.000	0.000	0.000	0.000
492	A	528	LEU	0	0.017	0.008	55.783	0.002	0.002	0.000	0.000	0.000	0.000
493	A	529	THR	0	-0.024	-0.038	52.039	-0.003	-0.003	0.000	0.000	0.000	0.000
494	A	530	HIS	1	0.762	0.854	53.804	-0.067	-0.067	0.000	0.000	0.000	0.000
495	A	531	ARG	1	0.916	0.926	46.888	-0.097	-0.097	0.000	0.000	0.000	0.000
496	A	532	LEU	0	-0.058	-0.026	50.150	0.002	0.002	0.000	0.000	0.000	0.000
497	A	533	THR	0	0.027	0.016	45.490	0.002	0.002	0.000	0.000	0.000	0.000
498	A	534	ASP	-1	-0.844	-0.904	47.107	0.094	0.094	0.000	0.000	0.000	0.000
499	A	535	THR	0	-0.021	-0.008	45.629	0.004	0.004	0.000	0.000	0.000	0.000
500	A	536	PRO	0	-0.035	-0.014	48.106	-0.004	-0.004	0.000	0.000	0.000	0.000
501	A	537	ALA	0	-0.006	-0.020	49.497	-0.005	-0.005	0.000	0.000	0.000	0.000
502	A	538	ILE	0	0.012	0.016	44.249	0.005	0.005	0.000	0.000	0.000	0.000
503	A	539	VAL	0	0.005	-0.003	45.157	-0.006	-0.006	0.000	0.000	0.000	0.000
504	A	540	SER	0	0.003	-0.008	45.941	0.003	0.003	0.000	0.000	0.000	0.000
505	A	541	THR	0	-0.044	-0.047	45.236	0.001	0.001	0.000	0.000	0.000	0.000
506	A	542	ASP	-1	-0.817	-0.883	47.066	0.086	0.086	0.000	0.000	0.000	0.000
507	A	543	ALA	0	0.007	0.013	44.808	0.006	0.006	0.000	0.000	0.000	0.000
508	A	565	LYS	1	0.789	0.869	48.649	-0.084	-0.084	0.000	0.000	0.000	0.000
509	A	566	TYR	0	0.028	0.003	42.347	-0.004	-0.004	0.000	0.000	0.000	0.000
510	A	567	ILE	0	-0.032	-0.009	49.036	-0.005	-0.005	0.000	0.000	0.000	0.000
511	A	568	PHE	0	0.044	0.019	50.119	0.004	0.004	0.000	0.000	0.000	0.000
512	A	569	GLU	-1	-0.777	-0.819	50.211	0.087	0.087	0.000	0.000	0.000	0.000
513	A	570	LEU	0	0.025	0.013	51.647	0.003	0.003	0.000	0.000	0.000	0.000
514	A	571	ASN	0	0.026	0.002	51.241	-0.007	-0.007	0.000	0.000	0.000	0.000
515	A	572	PRO	0	-0.018	-0.022	54.355	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	573	ASP	-1	-0.823	-0.904	55.298	0.068	0.068	0.000	0.000	0.000	0.000
517	A	574	HIS	0	0.007	0.011	50.234	-0.005	-0.005	0.000	0.000	0.000	0.000
518	A	575	VAL	0	0.016	0.003	55.243	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	576	LEU	0	-0.004	-0.007	51.420	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	577	VAL	0	0.025	0.020	54.689	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	578	LYS	1	0.846	0.924	57.255	-0.071	-0.071	0.000	0.000	0.000	0.000
522	A	579	ARG	1	0.977	1.001	57.944	-0.080	-0.080	0.000	0.000	0.000	0.000
523	A	580	ALA	0	0.007	0.005	58.037	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	581	ALA	0	-0.047	-0.032	60.136	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	582	ASP	-1	-0.932	-0.967	63.120	0.063	0.063	0.000	0.000	0.000	0.000
526	A	583	THR	0	-0.103	-0.045	62.420	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	584	GLU	-1	-0.924	-0.959	64.740	0.055	0.055	0.000	0.000	0.000	0.000
528	A	585	ASP	-1	-0.834	-0.926	64.893	0.069	0.069	0.000	0.000	0.000	0.000
529	A	586	GLU	-1	-0.788	-0.896	64.907	0.068	0.068	0.000	0.000	0.000	0.000
530	A	587	ALA	0	-0.053	-0.007	63.457	0.003	0.003	0.000	0.000	0.000	0.000
531	A	588	LYS	1	0.862	0.894	57.674	-0.083	-0.083	0.000	0.000	0.000	0.000
532	A	589	PHE	0	-0.015	0.012	60.087	0.003	0.003	0.000	0.000	0.000	0.000
533	A	590	SER	0	0.035	0.010	59.139	0.002	0.002	0.000	0.000	0.000	0.000
534	A	591	GLU	-1	-0.883	-0.924	55.852	0.096	0.096	0.000	0.000	0.000	0.000
535	A	592	TRP	0	0.000	-0.009	54.728	0.006	0.006	0.000	0.000	0.000	0.000
536	A	593	VAL	0	-0.006	-0.002	54.998	0.003	0.003	0.000	0.000	0.000	0.000
537	A	594	GLU	-1	-0.772	-0.853	54.093	0.101	0.101	0.000	0.000	0.000	0.000
538	A	595	LEU	0	0.001	0.011	50.386	0.004	0.004	0.000	0.000	0.000	0.000
539	A	596	LEU	0	-0.011	-0.018	50.162	0.005	0.005	0.000	0.000	0.000	0.000
540	A	597	LEU	0	-0.002	0.007	50.057	0.003	0.003	0.000	0.000	0.000	0.000
541	A	598	ASP	-1	-0.865	-0.935	48.082	0.119	0.119	0.000	0.000	0.000	0.000
542	A	599	GLN	0	-0.010	-0.017	45.842	0.004	0.004	0.000	0.000	0.000	0.000
543	A	600	ALA	0	-0.016	-0.003	45.013	0.006	0.006	0.000	0.000	0.000	0.000
544	A	601	LEU	0	-0.004	-0.009	44.563	0.005	0.005	0.000	0.000	0.000	0.000
545	A	602	LEU	0	-0.050	-0.018	40.551	0.007	0.007	0.000	0.000	0.000	0.000
546	A	603	ALA	0	-0.045	-0.028	40.538	0.010	0.010	0.000	0.000	0.000	0.000
547	A	604	GLU	-1	-0.918	-0.958	39.811	0.153	0.153	0.000	0.000	0.000	0.000
548	A	605	ARG	1	0.737	0.844	38.814	-0.147	-0.147	0.000	0.000	0.000	0.000
549	A	606	GLY	0	0.030	0.040	36.874	0.009	0.009	0.000	0.000	0.000	0.000
550	A	607	THR	0	-0.051	-0.040	37.688	0.008	0.008	0.000	0.000	0.000	0.000
551	A	608	LEU	0	-0.035	-0.014	40.066	-0.008	-0.008	0.000	0.000	0.000	0.000
552	A	609	GLU	-1	-0.804	-0.890	43.295	0.144	0.144	0.000	0.000	0.000	0.000
553	A	610	ASP	-1	-0.844	-0.919	45.733	0.128	0.128	0.000	0.000	0.000	0.000
554	A	611	PRO	0	0.022	0.003	42.003	-0.004	-0.004	0.000	0.000	0.000	0.000
555	A	612	ASN	0	-0.023	-0.006	44.578	0.002	0.002	0.000	0.000	0.000	0.000
556	A	613	LEU	0	-0.011	0.002	46.745	-0.004	-0.004	0.000	0.000	0.000	0.000
557	A	614	PHE	0	0.035	0.023	44.835	-0.003	-0.003	0.000	0.000	0.000	0.000
558	A	615	ILE	0	0.012	0.000	42.717	-0.003	-0.003	0.000	0.000	0.000	0.000
559	A	616	ARG	1	0.915	0.960	47.151	-0.114	-0.114	0.000	0.000	0.000	0.000
560	A	617	ARG	1	0.792	0.880	50.709	-0.106	-0.106	0.000	0.000	0.000	0.000
561	A	618	MET	0	0.035	0.016	45.170	-0.003	-0.003	0.000	0.000	0.000	0.000
562	A	619	ASN	0	-0.001	-0.014	47.103	-0.003	-0.003	0.000	0.000	0.000	0.000
563	A	620	GLN	0	-0.027	-0.012	50.984	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	621	LEU	0	-0.031	-0.021	53.663	-0.004	-0.004	0.000	0.000	0.000	0.000
565	A	622	LEU	0	-0.041	-0.009	48.850	-0.003	-0.003	0.000	0.000	0.000	0.000
566	A	623	VAL	0	-0.042	-0.005	53.460	-0.002	-0.002	0.000	0.000	0.000	0.000
567	A	624	SER	0	-0.078	-0.030	55.705	-0.004	-0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:15:GLN)