FMO DATABASE

FMODB ID: 2N6QR

Calculation Name: 4OO3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OO3

Chain ID: A

ChEMBL ID:

UniProt ID: A7ABT3

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	439
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8258770.380134
FMO2-HF: Nuclear repulsion	8086097.748919
FMO2-HF: Total energy	-172672.631215
FMO2-MP2: Total energy	-173179.670974

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:27:GLU)

Summations of interaction energy for fragment #1(A:27:GLU)

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.
108.883	110.735	0.015	-0.96	-0.907	0.001

Interaction energy analysis for fragmet #1(A:27:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.995 / q_NPA : -1.007

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	29	PHE	0	-0.043	-0.015	3.458	-1.679	-0.018	0.015	-0.940	-0.736	0.001
4	A	30	THR	0	-0.011	-0.027	4.012	0.291	0.482	0.000	-0.020	-0.171	0.000
5	A	31	GLY	0	-0.032	-0.023	6.798	-2.201	-2.201	0.000	0.000	0.000	0.000
6	A	32	ALA	0	-0.046	-0.005	7.330	-2.079	-2.079	0.000	0.000	0.000	0.000
7	A	33	PRO	0	0.000	-0.026	9.193	-0.561	-0.561	0.000	0.000	0.000	0.000
8	A	34	GLY	0	-0.044	-0.016	10.693	0.837	0.837	0.000	0.000	0.000	0.000
9	A	35	GLU	-1	-0.737	-0.861	6.610	29.313	29.313	0.000	0.000	0.000	0.000
10	A	36	VAL	0	0.007	0.006	8.405	0.599	0.599	0.000	0.000	0.000	0.000
11	A	37	LYS	1	0.926	0.959	8.237	-24.953	-24.953	0.000	0.000	0.000	0.000
12	A	38	LEU	0	0.047	0.021	12.774	0.133	0.133	0.000	0.000	0.000	0.000
13	A	39	ILE	0	0.005	0.012	14.622	-0.283	-0.283	0.000	0.000	0.000	0.000
14	A	40	THR	0	0.007	-0.003	17.831	0.126	0.126	0.000	0.000	0.000	0.000
15	A	41	LEU	0	-0.018	-0.011	21.326	-0.260	-0.260	0.000	0.000	0.000	0.000
16	A	42	ASP	-1	-0.862	-0.929	23.054	9.453	9.453	0.000	0.000	0.000	0.000
17	A	43	PRO	0	-0.031	0.010	25.597	-0.118	-0.118	0.000	0.000	0.000	0.000
18	A	44	GLY	0	0.063	0.001	27.599	-0.269	-0.269	0.000	0.000	0.000	0.000
19	A	45	HIS	0	-0.004	-0.011	30.009	-0.123	-0.123	0.000	0.000	0.000	0.000
20	A	46	PHE	0	-0.020	-0.013	29.810	0.260	0.260	0.000	0.000	0.000	0.000
21	A	47	HIS	1	0.825	0.885	27.478	-9.528	-9.528	0.000	0.000	0.000	0.000
22	A	48	ALA	0	0.035	0.036	25.157	0.343	0.343	0.000	0.000	0.000	0.000
23	A	49	ALA	0	0.028	0.012	24.548	0.338	0.338	0.000	0.000	0.000	0.000
24	A	50	LEU	0	-0.075	-0.025	25.638	0.180	0.180	0.000	0.000	0.000	0.000
25	A	51	VAL	0	0.050	0.026	20.188	0.080	0.080	0.000	0.000	0.000	0.000
26	A	52	GLN	0	-0.030	-0.021	20.939	0.404	0.404	0.000	0.000	0.000	0.000
27	A	53	LYS	1	0.878	0.972	22.958	-9.572	-9.572	0.000	0.000	0.000	0.000
28	A	54	VAL	0	0.034	0.009	22.158	-0.396	-0.396	0.000	0.000	0.000	0.000
29	A	55	SER	0	0.011	-0.001	20.771	0.328	0.328	0.000	0.000	0.000	0.000
30	A	56	TYR	0	0.037	0.021	17.224	0.132	0.132	0.000	0.000	0.000	0.000
31	A	57	PRO	0	0.027	0.009	15.404	0.373	0.373	0.000	0.000	0.000	0.000
32	A	58	GLN	0	-0.013	-0.009	10.688	-0.757	-0.757	0.000	0.000	0.000	0.000
33	A	59	VAL	0	-0.047	-0.003	11.977	1.013	1.013	0.000	0.000	0.000	0.000
34	A	60	SER	0	-0.046	-0.016	12.928	-0.667	-0.667	0.000	0.000	0.000	0.000
35	A	61	LYS	1	0.973	0.967	14.577	-14.892	-14.892	0.000	0.000	0.000	0.000
36	A	62	ASP	-1	-0.886	-0.907	16.488	13.844	13.844	0.000	0.000	0.000	0.000
37	A	63	VAL	0	-0.020	-0.009	16.802	0.836	0.836	0.000	0.000	0.000	0.000
38	A	64	TYR	0	-0.004	0.000	15.087	-0.755	-0.755	0.000	0.000	0.000	0.000
39	A	65	VAL	0	0.023	0.022	19.467	0.086	0.086	0.000	0.000	0.000	0.000
40	A	66	TYR	0	-0.036	-0.033	18.865	0.047	0.047	0.000	0.000	0.000	0.000
41	A	67	ALA	0	0.006	-0.010	23.962	0.058	0.058	0.000	0.000	0.000	0.000
42	A	68	PRO	0	0.036	0.041	27.442	-0.055	-0.055	0.000	0.000	0.000	0.000
43	A	69	THR	0	0.010	-0.002	30.886	0.012	0.012	0.000	0.000	0.000	0.000
44	A	70	GLY	0	0.002	-0.008	33.291	-0.119	-0.119	0.000	0.000	0.000	0.000
45	A	71	PHE	0	0.032	0.014	34.579	0.140	0.140	0.000	0.000	0.000	0.000
46	A	72	ASP	-1	-0.808	-0.902	32.118	8.475	8.475	0.000	0.000	0.000	0.000
47	A	73	VAL	0	0.027	0.007	28.311	0.188	0.188	0.000	0.000	0.000	0.000
48	A	74	ASP	-1	-0.885	-0.940	30.753	8.505	8.505	0.000	0.000	0.000	0.000
49	A	75	GLU	-1	-0.936	-0.976	33.375	7.961	7.961	0.000	0.000	0.000	0.000
50	A	76	HIS	0	-0.042	-0.025	25.013	-0.186	-0.186	0.000	0.000	0.000	0.000
51	A	77	LEU	0	0.042	0.013	27.145	0.179	0.179	0.000	0.000	0.000	0.000
52	A	78	LYS	1	0.856	0.927	29.930	-7.896	-7.896	0.000	0.000	0.000	0.000
53	A	79	ARG	1	0.904	0.965	30.184	-8.921	-8.921	0.000	0.000	0.000	0.000
54	A	80	ILE	0	0.007	0.021	24.978	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	81	GLN	0	0.035	0.017	28.096	0.312	0.312	0.000	0.000	0.000	0.000
56	A	82	GLY	0	0.009	0.009	30.307	-0.135	-0.135	0.000	0.000	0.000	0.000
57	A	83	PHE	0	-0.031	-0.033	26.560	-0.216	-0.216	0.000	0.000	0.000	0.000
58	A	84	ASN	0	0.014	0.036	25.935	0.259	0.259	0.000	0.000	0.000	0.000
59	A	85	THR	0	-0.094	-0.049	28.838	-0.138	-0.138	0.000	0.000	0.000	0.000
60	A	86	ARG	1	0.742	0.886	26.918	-10.413	-10.413	0.000	0.000	0.000	0.000
61	A	87	ALA	0	0.000	-0.014	32.841	0.120	0.120	0.000	0.000	0.000	0.000
62	A	88	GLU	-1	-0.922	-0.954	32.776	8.690	8.690	0.000	0.000	0.000	0.000
63	A	89	ASN	0	-0.012	-0.012	27.715	0.241	0.241	0.000	0.000	0.000	0.000
64	A	90	PRO	0	0.007	0.029	28.128	0.245	0.245	0.000	0.000	0.000	0.000
65	A	91	THR	0	-0.036	-0.039	24.114	0.221	0.221	0.000	0.000	0.000	0.000
66	A	92	ALA	0	-0.023	-0.027	22.940	-0.294	-0.294	0.000	0.000	0.000	0.000
67	A	93	TRP	0	-0.105	-0.045	18.213	0.577	0.577	0.000	0.000	0.000	0.000
68	A	94	ASN	0	-0.043	-0.035	20.952	-1.010	-1.010	0.000	0.000	0.000	0.000
69	A	95	GLU	-1	-0.804	-0.920	21.561	12.312	12.312	0.000	0.000	0.000	0.000
70	A	96	ILE	0	-0.024	-0.007	19.261	-0.434	-0.434	0.000	0.000	0.000	0.000
71	A	97	VAL	0	-0.007	-0.013	22.462	0.245	0.245	0.000	0.000	0.000	0.000
72	A	98	TYR	0	-0.088	-0.066	24.248	-0.133	-0.133	0.000	0.000	0.000	0.000
73	A	99	THR	0	-0.009	-0.023	25.895	0.013	0.013	0.000	0.000	0.000	0.000
74	A	100	GLY	0	0.006	-0.004	29.035	-0.148	-0.148	0.000	0.000	0.000	0.000
75	A	101	ASP	-1	-0.887	-0.952	29.801	8.490	8.490	0.000	0.000	0.000	0.000
76	A	102	ASP	-1	-0.853	-0.886	27.738	9.931	9.931	0.000	0.000	0.000	0.000
77	A	103	TYR	0	-0.042	-0.073	25.368	0.419	0.419	0.000	0.000	0.000	0.000
78	A	104	LEU	0	0.001	-0.003	22.400	0.457	0.457	0.000	0.000	0.000	0.000
79	A	105	GLU	-1	-0.951	-0.979	22.331	10.626	10.626	0.000	0.000	0.000	0.000
80	A	106	LYS	1	0.939	0.966	22.334	-10.162	-10.162	0.000	0.000	0.000	0.000
81	A	107	MET	0	-0.020	0.020	18.148	0.760	0.760	0.000	0.000	0.000	0.000
82	A	108	LEU	0	-0.019	-0.022	17.819	0.783	0.783	0.000	0.000	0.000	0.000
83	A	109	ALA	0	-0.058	-0.025	17.403	0.725	0.725	0.000	0.000	0.000	0.000
84	A	110	GLU	-1	-0.901	-0.943	17.537	13.136	13.136	0.000	0.000	0.000	0.000
85	A	111	LYS	1	0.868	0.943	12.643	-15.486	-15.486	0.000	0.000	0.000	0.000
86	A	112	LYS	1	0.942	0.979	12.615	-12.794	-12.794	0.000	0.000	0.000	0.000
87	A	113	GLY	0	-0.012	-0.006	12.341	0.317	0.317	0.000	0.000	0.000	0.000
88	A	114	ASN	0	-0.018	-0.011	7.549	-1.138	-1.138	0.000	0.000	0.000	0.000
89	A	115	VAL	0	0.033	0.018	10.744	0.476	0.476	0.000	0.000	0.000	0.000
90	A	116	MET	0	-0.047	-0.004	13.817	-0.773	-0.773	0.000	0.000	0.000	0.000
91	A	117	ILE	0	0.017	0.011	17.267	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	118	GLN	0	0.076	0.025	20.450	-0.564	-0.564	0.000	0.000	0.000	0.000
93	A	119	ALA	0	-0.010	-0.017	23.517	-0.112	-0.112	0.000	0.000	0.000	0.000
94	A	120	GLY	0	0.035	0.011	26.972	-0.082	-0.082	0.000	0.000	0.000	0.000
95	A	121	ASN	0	0.002	0.003	30.092	-0.083	-0.083	0.000	0.000	0.000	0.000
96	A	122	ASN	0	0.028	-0.014	30.139	0.531	0.531	0.000	0.000	0.000	0.000
97	A	123	GLY	0	-0.018	0.003	31.344	0.078	0.078	0.000	0.000	0.000	0.000
98	A	124	LYS	1	0.911	0.960	29.175	-8.786	-8.786	0.000	0.000	0.000	0.000
99	A	125	LYS	1	0.831	0.945	25.983	-10.301	-10.301	0.000	0.000	0.000	0.000
100	A	126	THR	0	0.015	-0.009	25.466	0.303	0.303	0.000	0.000	0.000	0.000
101	A	127	GLU	-1	-0.883	-0.944	25.084	10.956	10.956	0.000	0.000	0.000	0.000
102	A	128	TYR	0	-0.055	-0.009	23.369	0.348	0.348	0.000	0.000	0.000	0.000
103	A	129	ILE	0	0.004	0.003	20.762	0.591	0.591	0.000	0.000	0.000	0.000
104	A	130	LYS	1	0.994	0.998	20.175	-10.820	-10.820	0.000	0.000	0.000	0.000
105	A	131	LYS	1	0.934	0.966	20.108	-10.925	-10.925	0.000	0.000	0.000	0.000
106	A	132	THR	0	-0.028	-0.021	16.374	0.455	0.455	0.000	0.000	0.000	0.000
107	A	133	LEU	0	0.021	0.010	15.741	0.857	0.857	0.000	0.000	0.000	0.000
108	A	134	GLU	-1	-0.925	-0.974	15.248	13.859	13.859	0.000	0.000	0.000	0.000
109	A	135	ALA	0	-0.100	-0.049	14.942	0.532	0.532	0.000	0.000	0.000	0.000
110	A	136	GLY	0	-0.045	-0.024	11.247	0.889	0.889	0.000	0.000	0.000	0.000
111	A	137	ILE	0	-0.039	-0.004	10.487	1.373	1.373	0.000	0.000	0.000	0.000
112	A	138	ASN	0	0.049	0.019	9.765	-1.023	-1.023	0.000	0.000	0.000	0.000
113	A	139	VAL	0	-0.006	-0.010	13.645	-0.574	-0.574	0.000	0.000	0.000	0.000
114	A	140	LEU	0	0.013	0.030	17.318	-0.051	-0.051	0.000	0.000	0.000	0.000
115	A	141	SER	0	0.007	-0.033	19.729	-0.391	-0.391	0.000	0.000	0.000	0.000
116	A	142	ASP	-1	-0.800	-0.880	23.186	10.036	10.036	0.000	0.000	0.000	0.000
117	A	143	LYS	1	0.832	0.957	26.585	-8.865	-8.865	0.000	0.000	0.000	0.000
118	A	144	PRO	0	-0.044	-0.018	29.211	-0.098	-0.098	0.000	0.000	0.000	0.000
119	A	145	MET	0	0.002	-0.021	23.823	0.123	0.123	0.000	0.000	0.000	0.000
120	A	146	ALA	0	-0.008	0.003	27.816	0.107	0.107	0.000	0.000	0.000	0.000
121	A	147	ILE	0	0.037	0.025	30.776	-0.153	-0.153	0.000	0.000	0.000	0.000
122	A	148	ASN	0	0.027	0.023	34.157	-0.120	-0.120	0.000	0.000	0.000	0.000
123	A	149	SER	0	0.084	0.009	34.308	0.322	0.322	0.000	0.000	0.000	0.000
124	A	150	GLN	0	-0.061	-0.018	33.652	0.270	0.270	0.000	0.000	0.000	0.000
125	A	151	SER	0	0.027	-0.024	30.851	0.243	0.243	0.000	0.000	0.000	0.000
126	A	152	PHE	0	0.038	0.011	29.803	0.380	0.380	0.000	0.000	0.000	0.000
127	A	153	LYS	1	0.975	0.993	29.816	-8.737	-8.737	0.000	0.000	0.000	0.000
128	A	154	LEU	0	0.000	-0.001	26.619	0.269	0.269	0.000	0.000	0.000	0.000
129	A	155	LEU	0	0.030	0.010	24.702	0.477	0.477	0.000	0.000	0.000	0.000
130	A	156	GLU	-1	-0.806	-0.840	25.047	10.318	10.318	0.000	0.000	0.000	0.000
131	A	157	GLU	-1	-0.947	-0.966	23.858	11.739	11.739	0.000	0.000	0.000	0.000
132	A	158	CYS	0	-0.068	-0.017	21.578	0.614	0.614	0.000	0.000	0.000	0.000
133	A	159	PHE	0	0.052	0.011	20.253	0.758	0.758	0.000	0.000	0.000	0.000
134	A	160	ALA	0	-0.041	-0.009	20.440	0.643	0.643	0.000	0.000	0.000	0.000
135	A	161	ILE	0	-0.013	-0.018	17.232	0.737	0.737	0.000	0.000	0.000	0.000
136	A	162	ALA	0	-0.009	-0.005	16.069	0.928	0.928	0.000	0.000	0.000	0.000
137	A	163	LYS	1	0.953	0.978	15.375	-13.896	-13.896	0.000	0.000	0.000	0.000
138	A	164	GLN	0	-0.050	-0.027	15.789	0.650	0.650	0.000	0.000	0.000	0.000
139	A	165	LYS	1	0.844	0.927	12.604	-17.568	-17.568	0.000	0.000	0.000	0.000
140	A	166	ASN	0	-0.056	-0.005	10.548	0.778	0.778	0.000	0.000	0.000	0.000
141	A	167	ILE	0	-0.022	0.019	10.364	1.544	1.544	0.000	0.000	0.000	0.000
142	A	168	MET	0	-0.016	0.001	12.676	-0.938	-0.938	0.000	0.000	0.000	0.000
143	A	169	LEU	0	-0.031	-0.011	15.341	-0.173	-0.173	0.000	0.000	0.000	0.000
144	A	170	TYR	0	-0.063	-0.066	18.656	-0.071	-0.071	0.000	0.000	0.000	0.000
145	A	171	ASP	-1	-0.730	-0.887	20.882	11.051	11.051	0.000	0.000	0.000	0.000
146	A	172	ILE	0	0.010	0.001	23.755	0.155	0.155	0.000	0.000	0.000	0.000
147	A	173	MET	0	-0.063	0.004	25.900	-0.634	-0.634	0.000	0.000	0.000	0.000
148	A	174	THR	0	-0.019	-0.033	28.271	0.098	0.098	0.000	0.000	0.000	0.000
149	A	175	GLU	-1	-0.867	-0.933	29.784	8.817	8.817	0.000	0.000	0.000	0.000
150	A	176	ARG	1	0.784	0.869	25.452	-11.190	-11.190	0.000	0.000	0.000	0.000
151	A	177	ASN	0	-0.030	-0.014	26.642	0.062	0.062	0.000	0.000	0.000	0.000
152	A	178	GLU	-1	-0.814	-0.859	30.659	7.983	7.983	0.000	0.000	0.000	0.000
153	A	179	ILE	0	0.011	-0.001	34.335	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	180	THR	0	-0.069	-0.069	36.345	-0.094	-0.094	0.000	0.000	0.000	0.000
155	A	181	THR	0	0.024	0.008	34.140	-0.108	-0.108	0.000	0.000	0.000	0.000
156	A	182	MET	0	-0.066	-0.026	30.535	0.018	0.018	0.000	0.000	0.000	0.000
157	A	183	LEU	0	-0.009	-0.005	34.931	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	184	GLN	0	-0.012	-0.004	38.318	-0.321	-0.321	0.000	0.000	0.000	0.000
159	A	185	ARG	1	0.849	0.918	29.504	-9.932	-9.932	0.000	0.000	0.000	0.000
160	A	186	GLU	-1	-0.866	-0.928	35.128	8.443	8.443	0.000	0.000	0.000	0.000
161	A	187	LEU	0	0.013	0.014	37.306	-0.109	-0.109	0.000	0.000	0.000	0.000
162	A	188	SER	0	-0.053	-0.028	38.568	-0.117	-0.117	0.000	0.000	0.000	0.000
163	A	189	THR	0	-0.064	-0.044	35.778	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	190	ILE	0	-0.011	0.007	39.205	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	191	PRO	0	0.000	-0.007	41.808	-0.195	-0.195	0.000	0.000	0.000	0.000
166	A	192	ALA	0	-0.022	-0.023	44.885	-0.164	-0.164	0.000	0.000	0.000	0.000
167	A	193	VAL	0	0.028	0.024	44.761	-0.162	-0.162	0.000	0.000	0.000	0.000
168	A	194	TYR	0	0.043	0.029	43.137	-0.174	-0.174	0.000	0.000	0.000	0.000
169	A	195	GLY	0	-0.035	-0.016	46.100	-0.139	-0.139	0.000	0.000	0.000	0.000
170	A	196	GLU	-1	-0.988	-1.001	45.071	6.866	6.866	0.000	0.000	0.000	0.000
171	A	197	GLN	0	0.056	0.039	42.209	0.008	0.008	0.000	0.000	0.000	0.000
172	A	198	LEU	0	-0.026	-0.003	44.735	-0.066	-0.066	0.000	0.000	0.000	0.000
173	A	199	LYS	1	0.968	0.978	44.468	-6.882	-6.882	0.000	0.000	0.000	0.000
174	A	200	GLY	0	0.035	0.024	47.515	0.063	0.063	0.000	0.000	0.000	0.000
175	A	201	SER	0	-0.036	-0.031	50.129	0.026	0.026	0.000	0.000	0.000	0.000
176	A	202	PRO	0	0.006	-0.010	50.100	0.039	0.039	0.000	0.000	0.000	0.000
177	A	203	GLU	-1	-0.929	-0.964	51.257	5.761	5.761	0.000	0.000	0.000	0.000
178	A	204	GLU	-1	-0.959	-0.976	53.036	5.665	5.665	0.000	0.000	0.000	0.000
179	A	205	PRO	0	-0.023	-0.010	47.505	0.060	0.060	0.000	0.000	0.000	0.000
180	A	206	ALA	0	-0.010	-0.003	46.307	-0.079	-0.079	0.000	0.000	0.000	0.000
181	A	207	ILE	0	0.019	0.014	40.991	0.071	0.071	0.000	0.000	0.000	0.000
182	A	208	VAL	0	0.000	0.004	44.793	-0.027	-0.027	0.000	0.000	0.000	0.000
183	A	209	LYS	1	0.859	0.930	38.753	-7.715	-7.715	0.000	0.000	0.000	0.000
184	A	210	GLU	-1	-0.889	-0.953	43.800	6.358	6.358	0.000	0.000	0.000	0.000
185	A	211	SER	0	-0.002	0.000	42.030	0.063	0.063	0.000	0.000	0.000	0.000
186	A	212	VAL	0	-0.010	0.008	44.257	-0.066	-0.066	0.000	0.000	0.000	0.000
187	A	213	HIS	0	0.024	0.011	39.833	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	214	HIS	0	-0.058	-0.056	43.517	-0.255	-0.255	0.000	0.000	0.000	0.000
189	A	215	LEU	0	-0.009	-0.003	42.757	0.174	0.174	0.000	0.000	0.000	0.000
190	A	216	PHE	0	0.033	0.032	43.270	0.136	0.136	0.000	0.000	0.000	0.000
191	A	217	LYS	1	0.853	0.929	41.327	-7.239	-7.239	0.000	0.000	0.000	0.000
192	A	218	LEU	0	-0.027	-0.012	44.406	0.026	0.026	0.000	0.000	0.000	0.000
193	A	219	VAL	0	0.026	0.008	39.883	0.047	0.047	0.000	0.000	0.000	0.000
194	A	220	ASP	-1	-0.808	-0.885	43.259	6.752	6.752	0.000	0.000	0.000	0.000
195	A	221	ASN	0	-0.073	-0.043	45.119	-0.112	-0.112	0.000	0.000	0.000	0.000
196	A	222	LYS	1	0.845	0.913	43.263	-6.821	-6.821	0.000	0.000	0.000	0.000
197	A	223	PRO	0	0.010	-0.012	44.070	0.095	0.095	0.000	0.000	0.000	0.000
198	A	224	LEU	0	-0.023	0.013	37.943	0.122	0.122	0.000	0.000	0.000	0.000
199	A	225	THR	0	-0.003	0.005	40.000	-0.118	-0.118	0.000	0.000	0.000	0.000
200	A	226	ARG	1	0.801	0.893	37.897	-7.327	-7.327	0.000	0.000	0.000	0.000
201	A	227	PRO	0	0.061	0.040	35.496	-0.180	-0.180	0.000	0.000	0.000	0.000
202	A	228	VAL	0	0.028	0.004	38.578	-0.060	-0.060	0.000	0.000	0.000	0.000
203	A	229	TRP	0	-0.063	-0.036	33.051	-0.141	-0.141	0.000	0.000	0.000	0.000
204	A	230	TYR	0	-0.007	-0.006	36.809	0.093	0.093	0.000	0.000	0.000	0.000
205	A	231	LEU	0	-0.011	-0.017	38.945	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	232	ASP	-1	-0.740	-0.857	40.110	7.060	7.060	0.000	0.000	0.000	0.000
207	A	233	VAL	0	0.038	0.015	39.480	0.208	0.208	0.000	0.000	0.000	0.000
208	A	234	ASN	0	-0.104	-0.050	38.943	0.025	0.025	0.000	0.000	0.000	0.000
209	A	235	GLN	0	-0.056	-0.027	35.665	0.378	0.378	0.000	0.000	0.000	0.000
210	A	236	GLN	0	0.025	0.019	34.574	0.344	0.344	0.000	0.000	0.000	0.000
211	A	237	GLY	0	0.024	0.024	35.386	0.234	0.234	0.000	0.000	0.000	0.000
212	A	238	GLU	-1	-0.793	-0.887	37.148	6.777	6.777	0.000	0.000	0.000	0.000
213	A	239	GLY	0	0.058	0.005	39.157	0.164	0.164	0.000	0.000	0.000	0.000
214	A	240	ILE	0	-0.046	-0.015	40.232	0.115	0.115	0.000	0.000	0.000	0.000
215	A	241	VAL	0	-0.042	0.007	35.936	0.088	0.088	0.000	0.000	0.000	0.000
216	A	242	ASP	-1	-0.798	-0.889	35.113	8.670	8.670	0.000	0.000	0.000	0.000
217	A	243	VAL	0	-0.015	-0.021	35.200	0.196	0.196	0.000	0.000	0.000	0.000
218	A	244	THR	0	-0.006	-0.027	36.955	0.139	0.139	0.000	0.000	0.000	0.000
219	A	245	THR	0	0.000	0.011	31.165	0.121	0.121	0.000	0.000	0.000	0.000
220	A	246	HIS	0	0.035	0.006	31.252	-0.072	-0.072	0.000	0.000	0.000	0.000
221	A	247	LEU	0	-0.024	-0.001	34.426	0.035	0.035	0.000	0.000	0.000	0.000
222	A	248	VAL	0	0.018	0.000	34.624	-0.030	-0.030	0.000	0.000	0.000	0.000
223	A	249	ASP	-1	-0.813	-0.902	30.207	10.189	10.189	0.000	0.000	0.000	0.000
224	A	250	LEU	0	0.003	0.014	33.213	0.091	0.091	0.000	0.000	0.000	0.000
225	A	251	VAL	0	-0.011	0.008	35.141	-0.028	-0.028	0.000	0.000	0.000	0.000
226	A	252	GLN	0	-0.050	-0.035	31.318	-0.194	-0.194	0.000	0.000	0.000	0.000
227	A	253	TRP	0	0.026	0.009	28.188	-0.097	-0.097	0.000	0.000	0.000	0.000
228	A	254	GLU	-1	-0.797	-0.914	32.683	8.222	8.222	0.000	0.000	0.000	0.000
229	A	255	ALA	0	0.017	0.017	35.782	-0.080	-0.080	0.000	0.000	0.000	0.000
230	A	256	PHE	0	-0.105	-0.053	34.920	-0.194	-0.194	0.000	0.000	0.000	0.000
231	A	257	PRO	0	0.053	0.028	32.343	0.305	0.305	0.000	0.000	0.000	0.000
232	A	258	ASP	-1	-0.899	-0.946	28.339	10.774	10.774	0.000	0.000	0.000	0.000
233	A	259	GLN	0	-0.006	0.002	29.416	0.036	0.036	0.000	0.000	0.000	0.000
234	A	260	ILE	0	-0.015	-0.015	26.872	0.074	0.074	0.000	0.000	0.000	0.000
235	A	261	ILE	0	-0.029	-0.016	30.201	-0.328	-0.328	0.000	0.000	0.000	0.000
236	A	262	ASP	-1	-0.879	-0.948	31.241	9.617	9.617	0.000	0.000	0.000	0.000
237	A	263	TYR	0	-0.121	-0.136	30.381	-0.323	-0.323	0.000	0.000	0.000	0.000
238	A	264	ARG	1	0.908	0.955	30.014	-9.934	-9.934	0.000	0.000	0.000	0.000
239	A	265	LYS	1	0.881	0.940	35.992	-8.826	-8.826	0.000	0.000	0.000	0.000
240	A	266	ASP	-1	-0.844	-0.914	35.542	8.439	8.439	0.000	0.000	0.000	0.000
241	A	267	ILE	0	-0.027	-0.004	36.328	-0.128	-0.128	0.000	0.000	0.000	0.000
242	A	268	GLU	-1	-0.941	-0.958	39.339	6.724	6.724	0.000	0.000	0.000	0.000
243	A	269	LEU	0	-0.024	-0.009	40.117	-0.041	-0.041	0.000	0.000	0.000	0.000
244	A	270	ILE	0	-0.058	-0.023	43.971	-0.116	-0.116	0.000	0.000	0.000	0.000
245	A	271	ASP	-1	-0.790	-0.908	46.919	6.023	6.023	0.000	0.000	0.000	0.000
246	A	272	ALA	0	0.001	0.003	45.090	0.177	0.177	0.000	0.000	0.000	0.000
247	A	273	ASN	0	-0.060	-0.008	46.940	-0.232	-0.232	0.000	0.000	0.000	0.000
248	A	274	ARG	1	0.890	0.911	45.141	-6.427	-6.427	0.000	0.000	0.000	0.000
249	A	275	TRP	0	-0.010	-0.007	47.389	-0.134	-0.134	0.000	0.000	0.000	0.000
250	A	276	THR	0	-0.016	-0.013	47.926	0.098	0.098	0.000	0.000	0.000	0.000
251	A	277	THR	0	-0.014	-0.003	48.158	-0.085	-0.085	0.000	0.000	0.000	0.000
252	A	278	SER	0	-0.054	-0.032	49.817	0.013	0.013	0.000	0.000	0.000	0.000
253	A	279	ILE	0	-0.028	-0.011	48.019	0.048	0.048	0.000	0.000	0.000	0.000
254	A	280	SER	0	0.032	0.030	51.462	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	281	PRO	0	0.102	0.040	52.311	0.142	0.142	0.000	0.000	0.000	0.000
256	A	282	GLU	-1	-0.918	-0.966	52.306	5.478	5.478	0.000	0.000	0.000	0.000
257	A	283	GLU	-1	-0.905	-0.958	50.670	5.887	5.887	0.000	0.000	0.000	0.000
258	A	284	PHE	0	0.023	-0.001	45.255	0.166	0.166	0.000	0.000	0.000	0.000
259	A	285	LYS	1	0.897	0.955	47.452	-5.937	-5.937	0.000	0.000	0.000	0.000
260	A	286	GLN	0	-0.055	-0.005	47.883	0.094	0.094	0.000	0.000	0.000	0.000
261	A	287	VAL	0	-0.039	-0.014	43.523	0.120	0.120	0.000	0.000	0.000	0.000
262	A	288	THR	0	-0.001	-0.004	43.026	0.187	0.187	0.000	0.000	0.000	0.000
263	A	289	GLY	0	0.020	0.022	43.284	0.129	0.129	0.000	0.000	0.000	0.000
264	A	290	THR	0	-0.046	-0.038	43.945	-0.077	-0.077	0.000	0.000	0.000	0.000
265	A	291	ASP	-1	-0.912	-0.964	46.463	5.715	5.715	0.000	0.000	0.000	0.000
266	A	292	ALA	0	-0.022	0.015	49.146	0.104	0.104	0.000	0.000	0.000	0.000
267	A	293	TYR	0	-0.001	-0.040	48.767	-0.058	-0.058	0.000	0.000	0.000	0.000
268	A	294	PRO	0	-0.032	-0.019	44.483	-0.048	-0.048	0.000	0.000	0.000	0.000
269	A	295	ASP	-1	-0.915	-0.956	46.046	6.182	6.182	0.000	0.000	0.000	0.000
270	A	296	PHE	0	-0.010	-0.012	41.353	-0.053	-0.053	0.000	0.000	0.000	0.000
271	A	297	LEU	0	0.021	0.001	43.582	0.063	0.063	0.000	0.000	0.000	0.000
272	A	298	LYS	1	0.962	0.983	46.374	-5.905	-5.905	0.000	0.000	0.000	0.000
273	A	299	LYS	1	0.786	0.906	43.401	-6.893	-6.893	0.000	0.000	0.000	0.000
274	A	300	ASP	-1	-0.861	-0.926	45.927	6.492	6.492	0.000	0.000	0.000	0.000
275	A	301	VAL	0	-0.066	-0.027	49.486	-0.044	-0.044	0.000	0.000	0.000	0.000
276	A	302	GLU	-1	-0.929	-0.966	52.366	5.406	5.406	0.000	0.000	0.000	0.000
277	A	303	ASN	0	-0.049	-0.034	55.954	-0.069	-0.069	0.000	0.000	0.000	0.000
278	A	304	ASP	-1	-0.860	-0.933	55.988	5.359	5.359	0.000	0.000	0.000	0.000
279	A	305	THR	0	-0.069	-0.014	54.288	0.041	0.041	0.000	0.000	0.000	0.000
280	A	306	LEU	0	0.018	0.020	46.621	0.010	0.010	0.000	0.000	0.000	0.000
281	A	307	LYS	1	0.905	0.962	50.451	-5.585	-5.585	0.000	0.000	0.000	0.000
282	A	308	VAL	0	0.076	0.035	44.157	0.076	0.076	0.000	0.000	0.000	0.000
283	A	309	TYR	0	0.005	0.008	45.077	-0.083	-0.083	0.000	0.000	0.000	0.000
284	A	310	CYS	0	0.003	0.002	42.897	0.149	0.149	0.000	0.000	0.000	0.000
285	A	311	ASN	0	-0.015	-0.019	43.792	0.135	0.135	0.000	0.000	0.000	0.000
286	A	312	GLY	0	0.003	-0.010	44.505	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	313	ASP	-1	-0.928	-0.959	44.636	6.486	6.486	0.000	0.000	0.000	0.000
288	A	314	ILE	0	0.003	-0.004	40.248	0.003	0.003	0.000	0.000	0.000	0.000
289	A	315	VAL	0	0.002	0.006	44.399	0.016	0.016	0.000	0.000	0.000	0.000
290	A	316	TYR	0	0.028	0.002	38.587	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	317	LYS	1	0.948	0.984	43.561	-6.547	-6.547	0.000	0.000	0.000	0.000
292	A	318	ILE	0	0.058	0.021	36.205	0.136	0.136	0.000	0.000	0.000	0.000
293	A	319	LYS	1	0.899	0.945	36.197	-8.576	-8.576	0.000	0.000	0.000	0.000
294	A	320	GLY	0	-0.061	-0.028	40.675	-0.087	-0.087	0.000	0.000	0.000	0.000
295	A	321	VAL	0	-0.032	-0.008	42.416	-0.221	-0.221	0.000	0.000	0.000	0.000
296	A	322	THR	0	-0.009	0.005	43.600	0.105	0.105	0.000	0.000	0.000	0.000
297	A	323	ALA	0	-0.008	-0.001	42.196	-0.046	-0.046	0.000	0.000	0.000	0.000
298	A	324	LYS	1	0.967	0.975	44.089	-6.420	-6.420	0.000	0.000	0.000	0.000
299	A	325	VAL	0	-0.034	-0.010	40.050	0.049	0.049	0.000	0.000	0.000	0.000
300	A	326	SER	0	0.013	-0.003	43.282	-0.072	-0.072	0.000	0.000	0.000	0.000
301	A	327	VAL	0	0.018	0.005	40.452	0.102	0.102	0.000	0.000	0.000	0.000
302	A	328	ILE	0	0.013	0.013	43.896	-0.087	-0.087	0.000	0.000	0.000	0.000
303	A	329	TRP	0	-0.010	0.000	39.083	0.089	0.089	0.000	0.000	0.000	0.000
304	A	330	ASN	0	0.031	0.029	45.598	-0.155	-0.155	0.000	0.000	0.000	0.000
305	A	331	TYR	0	0.089	0.019	47.093	0.183	0.183	0.000	0.000	0.000	0.000
306	A	332	THR	0	-0.047	-0.040	47.664	0.104	0.104	0.000	0.000	0.000	0.000
307	A	333	PHE	0	0.004	0.023	45.791	-0.083	-0.083	0.000	0.000	0.000	0.000
308	A	334	PRO	0	0.009	0.004	50.968	-0.021	-0.021	0.000	0.000	0.000	0.000
309	A	335	LYS	1	0.985	0.974	51.736	-5.758	-5.758	0.000	0.000	0.000	0.000
310	A	336	GLY	0	0.003	0.005	52.669	-0.082	-0.082	0.000	0.000	0.000	0.000
311	A	337	GLY	0	0.007	-0.013	51.461	-0.078	-0.078	0.000	0.000	0.000	0.000
312	A	338	GLY	0	0.012	-0.002	47.483	0.064	0.064	0.000	0.000	0.000	0.000
313	A	339	ASP	-1	-0.781	-0.871	42.345	6.979	6.979	0.000	0.000	0.000	0.000
314	A	340	THR	0	-0.023	-0.006	45.412	0.015	0.015	0.000	0.000	0.000	0.000
315	A	341	HIS	0	-0.018	-0.027	41.552	0.139	0.139	0.000	0.000	0.000	0.000
316	A	342	PHE	0	-0.007	0.009	45.265	-0.088	-0.088	0.000	0.000	0.000	0.000
317	A	343	SER	0	-0.017	-0.019	43.483	0.129	0.129	0.000	0.000	0.000	0.000
318	A	344	VAL	0	0.042	0.026	45.408	-0.094	-0.094	0.000	0.000	0.000	0.000
319	A	345	MET	0	-0.045	-0.005	39.883	0.140	0.140	0.000	0.000	0.000	0.000
320	A	346	LYS	1	0.948	0.986	44.887	-6.198	-6.198	0.000	0.000	0.000	0.000
321	A	347	GLY	0	0.063	0.028	46.878	0.105	0.105	0.000	0.000	0.000	0.000
322	A	348	SER	0	-0.081	-0.054	47.472	-0.118	-0.118	0.000	0.000	0.000	0.000
323	A	349	LYS	1	0.875	0.949	49.299	-6.392	-6.392	0.000	0.000	0.000	0.000
324	A	350	ALA	0	0.010	0.002	48.593	-0.128	-0.128	0.000	0.000	0.000	0.000
325	A	351	ASP	-1	-0.861	-0.916	48.249	6.315	6.315	0.000	0.000	0.000	0.000
326	A	352	LEU	0	-0.063	-0.026	42.476	-0.034	-0.034	0.000	0.000	0.000	0.000
327	A	353	VAL	0	0.014	0.000	45.735	0.051	0.051	0.000	0.000	0.000	0.000
328	A	354	ILE	0	0.015	0.024	41.744	0.002	0.002	0.000	0.000	0.000	0.000
329	A	355	ARG	1	0.857	0.926	45.409	-6.168	-6.168	0.000	0.000	0.000	0.000
330	A	356	GLN	0	0.020	0.005	42.706	0.175	0.175	0.000	0.000	0.000	0.000
331	A	357	GLY	0	0.047	0.009	46.978	0.011	0.011	0.000	0.000	0.000	0.000
332	A	358	LYS	1	0.883	0.949	50.114	-5.597	-5.597	0.000	0.000	0.000	0.000
333	A	359	GLU	-1	-0.924	-0.971	52.658	5.576	5.576	0.000	0.000	0.000	0.000
334	A	360	GLN	0	0.058	0.050	48.261	0.007	0.007	0.000	0.000	0.000	0.000
335	A	361	ASN	0	-0.054	-0.033	48.430	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	362	TYR	0	-0.081	-0.043	46.310	0.028	0.028	0.000	0.000	0.000	0.000
337	A	363	GLN	0	0.004	0.016	43.181	0.316	0.316	0.000	0.000	0.000	0.000
338	A	364	PRO	0	-0.024	-0.001	40.637	-0.158	-0.158	0.000	0.000	0.000	0.000
339	A	365	GLU	-1	-0.855	-0.939	43.576	6.830	6.830	0.000	0.000	0.000	0.000
340	A	366	LEU	0	0.017	0.011	41.483	-0.025	-0.025	0.000	0.000	0.000	0.000
341	A	367	PHE	0	-0.038	-0.029	45.099	-0.103	-0.103	0.000	0.000	0.000	0.000
342	A	368	VAL	0	0.026	0.017	46.441	0.109	0.109	0.000	0.000	0.000	0.000
343	A	369	GLU	-1	-0.878	-0.952	48.832	5.846	5.846	0.000	0.000	0.000	0.000
344	A	370	ALA	0	-0.008	0.002	51.756	0.060	0.060	0.000	0.000	0.000	0.000
345	A	371	VAL	0	0.028	0.023	52.360	-0.092	-0.092	0.000	0.000	0.000	0.000
346	A	372	LYS	1	0.959	0.965	54.950	-5.330	-5.330	0.000	0.000	0.000	0.000
347	A	373	GLY	0	-0.033	-0.030	58.659	0.021	0.021	0.000	0.000	0.000	0.000
348	A	374	VAL	0	-0.017	0.007	54.983	-0.046	-0.046	0.000	0.000	0.000	0.000
349	A	375	ASP	-1	-0.894	-0.958	58.295	5.199	5.199	0.000	0.000	0.000	0.000
350	A	376	LEU	0	0.028	-0.005	56.870	0.096	0.096	0.000	0.000	0.000	0.000
351	A	377	ALA	0	-0.006	0.007	57.491	0.056	0.056	0.000	0.000	0.000	0.000
352	A	378	ALA	0	-0.026	-0.020	56.812	0.062	0.062	0.000	0.000	0.000	0.000
353	A	379	TYR	0	-0.010	-0.025	49.134	0.058	0.058	0.000	0.000	0.000	0.000
354	A	380	GLU	-1	-0.856	-0.929	52.605	5.699	5.699	0.000	0.000	0.000	0.000
355	A	381	LYS	1	0.898	0.940	53.004	-5.470	-5.470	0.000	0.000	0.000	0.000
356	A	382	ASP	-1	-0.886	-0.930	49.859	6.181	6.181	0.000	0.000	0.000	0.000
357	A	383	LEU	0	-0.022	-0.003	48.250	0.188	0.188	0.000	0.000	0.000	0.000
358	A	384	THR	0	-0.027	-0.031	47.907	0.136	0.136	0.000	0.000	0.000	0.000
359	A	385	ALA	0	0.013	0.014	48.124	0.094	0.094	0.000	0.000	0.000	0.000
360	A	386	SER	0	-0.029	-0.027	44.428	0.192	0.192	0.000	0.000	0.000	0.000
361	A	387	MET	0	-0.010	-0.007	43.369	0.210	0.210	0.000	0.000	0.000	0.000
362	A	388	GLU	-1	-0.955	-0.948	43.578	6.771	6.771	0.000	0.000	0.000	0.000
363	A	389	LYS	1	0.888	0.943	36.731	-8.101	-8.101	0.000	0.000	0.000	0.000
364	A	390	VAL	0	0.016	0.002	39.048	0.213	0.213	0.000	0.000	0.000	0.000
365	A	391	SER	0	-0.017	-0.023	39.059	0.113	0.113	0.000	0.000	0.000	0.000
366	A	392	ALA	0	-0.068	-0.029	37.701	0.081	0.081	0.000	0.000	0.000	0.000
367	A	393	GLU	-1	-0.964	-0.968	33.616	9.250	9.250	0.000	0.000	0.000	0.000
368	A	394	TYR	0	-0.023	-0.017	33.725	0.277	0.277	0.000	0.000	0.000	0.000
369	A	395	PRO	0	0.035	0.017	36.224	-0.275	-0.275	0.000	0.000	0.000	0.000
370	A	396	GLY	0	-0.045	-0.030	39.322	0.054	0.054	0.000	0.000	0.000	0.000
371	A	397	VAL	0	-0.039	-0.010	39.756	-0.167	-0.167	0.000	0.000	0.000	0.000
372	A	398	ALA	0	0.026	0.032	42.745	-0.012	-0.012	0.000	0.000	0.000	0.000
373	A	399	LEU	0	-0.008	-0.010	46.273	0.033	0.033	0.000	0.000	0.000	0.000
374	A	400	ASN	0	-0.010	0.004	48.880	-0.221	-0.221	0.000	0.000	0.000	0.000
375	A	401	LYS	1	0.883	0.958	52.092	-5.425	-5.425	0.000	0.000	0.000	0.000
376	A	402	VAL	0	-0.015	-0.016	53.479	-0.053	-0.053	0.000	0.000	0.000	0.000
377	A	403	GLY	0	0.027	0.008	56.056	-0.075	-0.075	0.000	0.000	0.000	0.000
378	A	404	ASP	-1	-1.004	-1.000	57.249	5.233	5.233	0.000	0.000	0.000	0.000
379	A	405	GLY	0	0.024	0.009	56.118	-0.013	-0.013	0.000	0.000	0.000	0.000
380	A	406	VAL	0	0.003	0.016	53.016	0.099	0.099	0.000	0.000	0.000	0.000
381	A	407	TRP	0	-0.017	-0.005	50.538	-0.091	-0.091	0.000	0.000	0.000	0.000
382	A	408	GLN	0	0.007	0.014	47.908	-0.023	-0.023	0.000	0.000	0.000	0.000
383	A	409	VAL	0	-0.007	-0.020	42.951	-0.025	-0.025	0.000	0.000	0.000	0.000
384	A	410	GLU	-1	-0.953	-0.969	45.392	6.441	6.441	0.000	0.000	0.000	0.000
385	A	411	ILE	0	0.030	0.003	40.290	0.151	0.151	0.000	0.000	0.000	0.000
386	A	412	PRO	0	-0.024	-0.005	40.712	-0.051	-0.051	0.000	0.000	0.000	0.000
387	A	413	ALA	0	0.063	0.014	40.875	0.158	0.158	0.000	0.000	0.000	0.000
388	A	414	LYS	1	0.923	0.971	34.986	-8.387	-8.387	0.000	0.000	0.000	0.000
389	A	415	TYR	0	-0.002	-0.026	35.150	0.332	0.332	0.000	0.000	0.000	0.000
390	A	416	ARG	1	0.831	0.939	36.245	-7.171	-7.171	0.000	0.000	0.000	0.000
391	A	417	VAL	0	0.004	-0.007	32.088	-0.067	-0.067	0.000	0.000	0.000	0.000
392	A	418	GLY	0	0.008	0.013	34.195	0.059	0.059	0.000	0.000	0.000	0.000
393	A	419	HIS	0	0.068	0.019	31.820	0.326	0.326	0.000	0.000	0.000	0.000
394	A	420	GLU	-1	-0.852	-0.948	30.193	9.414	9.414	0.000	0.000	0.000	0.000
395	A	421	ALA	0	0.028	0.020	28.584	0.390	0.390	0.000	0.000	0.000	0.000
396	A	422	HIS	0	0.010	0.014	28.136	0.336	0.336	0.000	0.000	0.000	0.000
397	A	423	PHE	0	0.033	-0.004	24.416	0.280	0.280	0.000	0.000	0.000	0.000
398	A	424	GLY	0	0.000	-0.005	24.250	0.452	0.452	0.000	0.000	0.000	0.000
399	A	425	GLN	0	0.071	0.033	23.121	0.536	0.536	0.000	0.000	0.000	0.000
400	A	426	VAL	0	-0.014	0.011	22.812	0.455	0.455	0.000	0.000	0.000	0.000
401	A	427	THR	0	-0.036	-0.023	19.276	0.577	0.577	0.000	0.000	0.000	0.000
402	A	428	GLU	-1	-0.951	-0.979	18.666	13.485	13.485	0.000	0.000	0.000	0.000
403	A	429	HIS	0	0.032	0.031	17.955	0.783	0.783	0.000	0.000	0.000	0.000
404	A	430	PHE	0	-0.010	-0.020	15.350	0.803	0.803	0.000	0.000	0.000	0.000
405	A	431	LEU	0	-0.011	-0.023	14.031	1.065	1.065	0.000	0.000	0.000	0.000
406	A	432	ASP	-1	-0.866	-0.931	13.130	18.798	18.798	0.000	0.000	0.000	0.000
407	A	433	TYR	0	0.005	-0.009	12.962	1.324	1.324	0.000	0.000	0.000	0.000
408	A	434	LEU	0	-0.054	-0.029	10.603	0.841	0.841	0.000	0.000	0.000	0.000
409	A	435	LYS	1	0.805	0.909	8.530	-18.919	-18.919	0.000	0.000	0.000	0.000
410	A	436	GLU	-1	-0.947	-0.968	8.361	22.309	22.309	0.000	0.000	0.000	0.000
411	A	437	GLY	0	-0.028	0.006	10.517	0.936	0.936	0.000	0.000	0.000	0.000
412	A	438	LYS	1	0.878	0.936	11.194	-17.302	-17.302	0.000	0.000	0.000	0.000
413	A	439	LEU	0	0.035	0.023	14.815	-0.214	-0.214	0.000	0.000	0.000	0.000
414	A	440	PRO	0	0.037	0.008	18.017	0.089	0.089	0.000	0.000	0.000	0.000
415	A	441	ASP	-1	-0.946	-0.980	20.755	13.229	13.229	0.000	0.000	0.000	0.000
416	A	442	TRP	0	0.011	0.000	23.122	-0.101	-0.101	0.000	0.000	0.000	0.000
417	A	443	GLU	-1	-0.759	-0.853	22.181	11.996	11.996	0.000	0.000	0.000	0.000
418	A	444	VAL	0	0.020	0.008	20.615	-0.288	-0.288	0.000	0.000	0.000	0.000
419	A	445	PRO	0	-0.030	-0.010	23.791	-0.395	-0.395	0.000	0.000	0.000	0.000
420	A	446	ASN	0	0.094	0.049	27.004	-0.465	-0.465	0.000	0.000	0.000	0.000
421	A	447	MET	0	-0.022	0.010	21.983	-0.408	-0.408	0.000	0.000	0.000	0.000
422	A	448	LEU	0	-0.012	-0.004	26.108	-0.342	-0.342	0.000	0.000	0.000	0.000
423	A	449	ALA	0	0.013	0.002	29.094	-0.363	-0.363	0.000	0.000	0.000	0.000
424	A	450	LYS	1	0.857	0.944	28.146	-10.748	-10.748	0.000	0.000	0.000	0.000
425	A	451	TYR	0	-0.012	-0.040	27.601	-0.378	-0.378	0.000	0.000	0.000	0.000
426	A	452	TYR	0	0.000	0.028	32.446	-0.234	-0.234	0.000	0.000	0.000	0.000
427	A	453	THR	0	-0.003	-0.019	34.593	-0.336	-0.336	0.000	0.000	0.000	0.000
428	A	454	THR	0	0.014	0.000	34.505	-0.215	-0.215	0.000	0.000	0.000	0.000
429	A	455	THR	0	-0.060	-0.046	34.060	-0.247	-0.247	0.000	0.000	0.000	0.000
430	A	456	SER	0	0.032	0.015	37.108	-0.216	-0.216	0.000	0.000	0.000	0.000
431	A	457	ALA	0	0.018	0.002	39.714	-0.233	-0.233	0.000	0.000	0.000	0.000
432	A	458	LEU	0	-0.043	-0.010	39.228	-0.217	-0.217	0.000	0.000	0.000	0.000
433	A	459	ASP	-1	-0.857	-0.905	40.583	7.339	7.339	0.000	0.000	0.000	0.000
434	A	460	MET	0	-0.047	-0.001	43.212	-0.169	-0.169	0.000	0.000	0.000	0.000
435	A	461	ALA	0	-0.020	-0.019	45.118	-0.176	-0.176	0.000	0.000	0.000	0.000
436	A	462	LYS	1	0.883	0.934	42.556	-7.132	-7.132	0.000	0.000	0.000	0.000
437	A	463	ALA	0	-0.011	0.013	47.220	-0.112	-0.112	0.000	0.000	0.000	0.000
438	A	464	LYS	1	0.810	0.897	49.296	-6.215	-6.215	0.000	0.000	0.000	0.000
439	A	465	THR	0	-0.087	-0.030	49.956	-0.130	-0.130	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:GLU)