FMO DATABASE

FMODB ID: ZV38N

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	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	439
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8282636.357483
FMO2-HF: Nuclear repulsion	8109961.233577
FMO2-HF: Total energy	-172675.123906
FMO2-MP2: Total energy	-173182.517916

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.
108.651	111.831	0.326	-1.63	-1.875	-0.004

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 : -0.958 / q_NPA : -0.981

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	-0.066	-0.034	2.853	-5.189	-2.308	0.322	-1.599	-1.604	-0.004
4	A	30	THR	0	-0.012	-0.031	3.618	1.168	1.467	0.004	-0.031	-0.271	0.000
5	A	31	GLY	0	0.002	-0.026	6.493	-2.851	-2.851	0.000	0.000	0.000	0.000
6	A	32	ALA	0	-0.049	-0.006	7.050	-2.537	-2.537	0.000	0.000	0.000	0.000
7	A	33	PRO	0	-0.012	-0.032	8.898	-0.677	-0.677	0.000	0.000	0.000	0.000
8	A	34	GLY	0	0.007	0.011	10.775	0.845	0.845	0.000	0.000	0.000	0.000
9	A	35	GLU	-1	-0.707	-0.814	6.574	32.618	32.618	0.000	0.000	0.000	0.000
10	A	36	VAL	0	0.002	0.000	8.224	0.768	0.768	0.000	0.000	0.000	0.000
11	A	37	LYS	1	0.828	0.909	8.230	-26.108	-26.108	0.000	0.000	0.000	0.000
12	A	38	LEU	0	0.045	0.021	12.763	0.302	0.302	0.000	0.000	0.000	0.000
13	A	39	ILE	0	0.010	0.014	14.235	-0.441	-0.441	0.000	0.000	0.000	0.000
14	A	40	THR	0	0.009	0.002	17.561	0.197	0.197	0.000	0.000	0.000	0.000
15	A	41	LEU	0	0.005	0.008	21.000	-0.414	-0.414	0.000	0.000	0.000	0.000
16	A	42	ASP	-1	-0.798	-0.860	23.005	9.715	9.715	0.000	0.000	0.000	0.000
17	A	43	PRO	0	-0.044	-0.003	25.426	-0.155	-0.155	0.000	0.000	0.000	0.000
18	A	44	GLY	0	0.070	0.006	27.534	-0.286	-0.286	0.000	0.000	0.000	0.000
19	A	45	HIS	0	-0.010	0.003	29.890	-0.197	-0.197	0.000	0.000	0.000	0.000
20	A	46	PHE	0	-0.004	-0.004	29.822	0.253	0.253	0.000	0.000	0.000	0.000
21	A	47	HIS	1	0.795	0.845	27.756	-9.960	-9.960	0.000	0.000	0.000	0.000
22	A	48	ALA	0	-0.002	0.024	25.212	0.393	0.393	0.000	0.000	0.000	0.000
23	A	49	ALA	0	0.068	0.023	24.622	0.412	0.412	0.000	0.000	0.000	0.000
24	A	50	LEU	0	-0.080	-0.025	25.820	0.173	0.173	0.000	0.000	0.000	0.000
25	A	51	VAL	0	0.037	0.020	20.149	0.126	0.126	0.000	0.000	0.000	0.000
26	A	52	GLN	0	-0.025	-0.027	20.990	0.476	0.476	0.000	0.000	0.000	0.000
27	A	53	LYS	1	0.828	0.919	22.965	-10.097	-10.097	0.000	0.000	0.000	0.000
28	A	54	VAL	0	0.058	0.020	21.867	-0.468	-0.468	0.000	0.000	0.000	0.000
29	A	55	SER	0	0.047	0.025	20.939	0.451	0.451	0.000	0.000	0.000	0.000
30	A	56	TYR	0	-0.043	-0.047	16.742	0.533	0.533	0.000	0.000	0.000	0.000
31	A	57	PRO	0	0.036	0.007	14.921	0.489	0.489	0.000	0.000	0.000	0.000
32	A	58	GLN	0	0.000	0.005	9.886	-1.239	-1.239	0.000	0.000	0.000	0.000
33	A	59	VAL	0	-0.035	0.007	11.679	1.189	1.189	0.000	0.000	0.000	0.000
34	A	60	SER	0	-0.014	-0.024	12.637	-0.608	-0.608	0.000	0.000	0.000	0.000
35	A	61	LYS	1	0.819	0.903	14.454	-16.254	-16.254	0.000	0.000	0.000	0.000
36	A	62	ASP	-1	-0.841	-0.900	16.075	14.790	14.790	0.000	0.000	0.000	0.000
37	A	63	VAL	0	-0.032	0.000	16.514	0.912	0.912	0.000	0.000	0.000	0.000
38	A	64	TYR	0	0.004	-0.005	14.695	-0.882	-0.882	0.000	0.000	0.000	0.000
39	A	65	VAL	0	0.000	0.009	19.220	0.109	0.109	0.000	0.000	0.000	0.000
40	A	66	TYR	0	-0.003	-0.028	18.507	0.025	0.025	0.000	0.000	0.000	0.000
41	A	67	ALA	0	0.014	-0.001	23.694	0.060	0.060	0.000	0.000	0.000	0.000
42	A	68	PRO	0	0.042	0.029	27.311	-0.049	-0.049	0.000	0.000	0.000	0.000
43	A	69	THR	0	0.017	-0.003	30.820	0.082	0.082	0.000	0.000	0.000	0.000
44	A	70	GLY	0	0.017	0.006	33.071	-0.197	-0.197	0.000	0.000	0.000	0.000
45	A	71	PHE	0	0.015	0.002	33.850	0.216	0.216	0.000	0.000	0.000	0.000
46	A	72	ASP	-1	-0.813	-0.895	32.116	8.671	8.671	0.000	0.000	0.000	0.000
47	A	73	VAL	0	0.037	0.017	27.905	0.232	0.232	0.000	0.000	0.000	0.000
48	A	74	ASP	-1	-0.861	-0.936	30.434	8.672	8.672	0.000	0.000	0.000	0.000
49	A	75	GLU	-1	-0.857	-0.899	33.064	8.330	8.330	0.000	0.000	0.000	0.000
50	A	76	HIS	0	-0.068	-0.029	24.747	-0.178	-0.178	0.000	0.000	0.000	0.000
51	A	77	LEU	0	0.036	0.016	26.736	0.136	0.136	0.000	0.000	0.000	0.000
52	A	78	LYS	1	0.800	0.874	29.595	-8.366	-8.366	0.000	0.000	0.000	0.000
53	A	79	ARG	1	0.819	0.906	30.539	-9.015	-9.015	0.000	0.000	0.000	0.000
54	A	80	ILE	0	-0.005	0.018	24.945	0.018	0.018	0.000	0.000	0.000	0.000
55	A	81	GLN	0	0.037	0.020	28.153	0.320	0.320	0.000	0.000	0.000	0.000
56	A	82	GLY	0	0.025	0.024	30.259	-0.149	-0.149	0.000	0.000	0.000	0.000
57	A	83	PHE	0	-0.034	-0.034	26.905	-0.210	-0.210	0.000	0.000	0.000	0.000
58	A	84	ASN	0	0.009	0.035	25.833	0.363	0.363	0.000	0.000	0.000	0.000
59	A	85	THR	0	-0.090	-0.060	28.775	-0.192	-0.192	0.000	0.000	0.000	0.000
60	A	86	ARG	1	0.730	0.880	26.927	-10.747	-10.747	0.000	0.000	0.000	0.000
61	A	87	ALA	0	-0.003	-0.016	33.052	0.134	0.134	0.000	0.000	0.000	0.000
62	A	88	GLU	-1	-0.861	-0.921	32.410	9.203	9.203	0.000	0.000	0.000	0.000
63	A	89	ASN	0	-0.059	-0.042	27.612	0.504	0.504	0.000	0.000	0.000	0.000
64	A	90	PRO	0	-0.006	0.023	27.946	0.276	0.276	0.000	0.000	0.000	0.000
65	A	91	THR	0	-0.035	-0.037	24.142	0.280	0.280	0.000	0.000	0.000	0.000
66	A	92	ALA	0	-0.013	-0.025	22.740	-0.335	-0.335	0.000	0.000	0.000	0.000
67	A	93	TRP	0	-0.096	-0.042	18.058	0.584	0.584	0.000	0.000	0.000	0.000
68	A	94	ASN	0	-0.035	-0.027	19.997	-1.065	-1.065	0.000	0.000	0.000	0.000
69	A	95	GLU	-1	-0.731	-0.885	21.209	12.641	12.641	0.000	0.000	0.000	0.000
70	A	96	ILE	0	-0.036	-0.007	18.763	-0.500	-0.500	0.000	0.000	0.000	0.000
71	A	97	VAL	0	-0.027	-0.021	21.875	0.277	0.277	0.000	0.000	0.000	0.000
72	A	98	TYR	0	-0.078	-0.057	23.694	-0.122	-0.122	0.000	0.000	0.000	0.000
73	A	99	THR	0	-0.022	-0.028	25.408	0.030	0.030	0.000	0.000	0.000	0.000
74	A	100	GLY	0	0.028	0.012	28.740	-0.236	-0.236	0.000	0.000	0.000	0.000
75	A	101	ASP	-1	-0.901	-0.955	29.217	8.826	8.826	0.000	0.000	0.000	0.000
76	A	102	ASP	-1	-0.771	-0.836	27.644	10.103	10.103	0.000	0.000	0.000	0.000
77	A	103	TYR	0	-0.037	-0.030	25.252	0.392	0.392	0.000	0.000	0.000	0.000
78	A	104	LEU	0	0.013	0.010	22.362	0.493	0.493	0.000	0.000	0.000	0.000
79	A	105	GLU	-1	-0.942	-0.968	22.162	10.989	10.989	0.000	0.000	0.000	0.000
80	A	106	LYS	1	0.858	0.902	21.764	-10.033	-10.033	0.000	0.000	0.000	0.000
81	A	107	MET	0	-0.021	0.017	17.742	0.783	0.783	0.000	0.000	0.000	0.000
82	A	108	LEU	0	-0.004	-0.010	17.550	0.854	0.854	0.000	0.000	0.000	0.000
83	A	109	ALA	0	-0.039	-0.011	17.345	0.725	0.725	0.000	0.000	0.000	0.000
84	A	110	GLU	-1	-0.836	-0.896	17.201	13.409	13.409	0.000	0.000	0.000	0.000
85	A	111	LYS	1	0.831	0.919	12.466	-16.096	-16.096	0.000	0.000	0.000	0.000
86	A	112	LYS	1	0.840	0.920	12.225	-12.502	-12.502	0.000	0.000	0.000	0.000
87	A	113	GLY	0	0.010	-0.004	11.642	0.119	0.119	0.000	0.000	0.000	0.000
88	A	114	ASN	0	0.005	0.003	7.068	-1.665	-1.665	0.000	0.000	0.000	0.000
89	A	115	VAL	0	0.029	0.018	10.329	0.771	0.771	0.000	0.000	0.000	0.000
90	A	116	MET	0	-0.047	-0.002	13.517	-0.886	-0.886	0.000	0.000	0.000	0.000
91	A	117	ILE	0	0.017	0.014	17.034	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	118	GLN	0	0.050	0.004	20.414	-0.574	-0.574	0.000	0.000	0.000	0.000
93	A	119	ALA	0	0.009	-0.004	23.577	-0.115	-0.115	0.000	0.000	0.000	0.000
94	A	120	GLY	0	0.022	0.002	26.959	-0.160	-0.160	0.000	0.000	0.000	0.000
95	A	121	ASN	0	-0.003	-0.004	29.699	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	122	ASN	0	0.035	-0.005	30.430	0.516	0.516	0.000	0.000	0.000	0.000
97	A	123	GLY	0	-0.027	-0.006	31.169	0.119	0.119	0.000	0.000	0.000	0.000
98	A	124	LYS	1	0.801	0.894	29.494	-9.458	-9.458	0.000	0.000	0.000	0.000
99	A	125	LYS	1	0.828	0.940	26.027	-10.710	-10.710	0.000	0.000	0.000	0.000
100	A	126	THR	0	-0.006	-0.019	25.468	0.304	0.304	0.000	0.000	0.000	0.000
101	A	127	GLU	-1	-0.780	-0.893	24.971	11.669	11.669	0.000	0.000	0.000	0.000
102	A	128	TYR	0	-0.030	-0.033	22.851	0.374	0.374	0.000	0.000	0.000	0.000
103	A	129	ILE	0	-0.005	0.020	20.715	0.692	0.692	0.000	0.000	0.000	0.000
104	A	130	LYS	1	0.868	0.908	19.968	-11.200	-11.200	0.000	0.000	0.000	0.000
105	A	131	LYS	1	0.792	0.879	20.100	-11.481	-11.481	0.000	0.000	0.000	0.000
106	A	132	THR	0	-0.010	-0.029	16.089	0.487	0.487	0.000	0.000	0.000	0.000
107	A	133	LEU	0	0.025	0.015	15.631	0.998	0.998	0.000	0.000	0.000	0.000
108	A	134	GLU	-1	-0.827	-0.912	15.548	13.746	13.746	0.000	0.000	0.000	0.000
109	A	135	ALA	0	-0.075	-0.038	15.187	0.634	0.634	0.000	0.000	0.000	0.000
110	A	136	GLY	0	-0.040	-0.008	11.609	0.749	0.749	0.000	0.000	0.000	0.000
111	A	137	ILE	0	-0.032	-0.007	10.557	1.779	1.779	0.000	0.000	0.000	0.000
112	A	138	ASN	0	0.037	0.014	9.691	-1.022	-1.022	0.000	0.000	0.000	0.000
113	A	139	VAL	0	-0.020	-0.022	13.577	-0.706	-0.706	0.000	0.000	0.000	0.000
114	A	140	LEU	0	0.008	0.019	17.284	0.033	0.033	0.000	0.000	0.000	0.000
115	A	141	SER	0	0.013	-0.016	19.813	-0.431	-0.431	0.000	0.000	0.000	0.000
116	A	142	ASP	-1	-0.829	-0.903	23.304	10.372	10.372	0.000	0.000	0.000	0.000
117	A	143	LYS	1	0.790	0.915	26.664	-9.184	-9.184	0.000	0.000	0.000	0.000
118	A	144	PRO	0	-0.036	-0.018	29.322	-0.150	-0.150	0.000	0.000	0.000	0.000
119	A	145	MET	0	0.000	-0.018	23.985	0.180	0.180	0.000	0.000	0.000	0.000
120	A	146	ALA	0	-0.027	-0.002	27.882	0.108	0.108	0.000	0.000	0.000	0.000
121	A	147	ILE	0	0.033	0.016	30.940	-0.155	-0.155	0.000	0.000	0.000	0.000
122	A	148	ASN	0	0.053	0.034	34.408	-0.082	-0.082	0.000	0.000	0.000	0.000
123	A	149	SER	0	0.076	0.006	34.513	0.339	0.339	0.000	0.000	0.000	0.000
124	A	150	GLN	0	-0.054	-0.017	33.607	0.168	0.168	0.000	0.000	0.000	0.000
125	A	151	SER	0	0.027	-0.010	30.683	0.286	0.286	0.000	0.000	0.000	0.000
126	A	152	PHE	0	0.040	0.016	29.763	0.404	0.404	0.000	0.000	0.000	0.000
127	A	153	LYS	1	0.903	0.937	29.896	-9.472	-9.472	0.000	0.000	0.000	0.000
128	A	154	LEU	0	0.000	0.000	26.769	0.271	0.271	0.000	0.000	0.000	0.000
129	A	155	LEU	0	0.043	0.030	24.608	0.518	0.518	0.000	0.000	0.000	0.000
130	A	156	GLU	-1	-0.814	-0.874	25.199	10.696	10.696	0.000	0.000	0.000	0.000
131	A	157	GLU	-1	-0.857	-0.913	24.205	12.264	12.264	0.000	0.000	0.000	0.000
132	A	158	CYS	0	-0.063	-0.016	21.751	0.606	0.606	0.000	0.000	0.000	0.000
133	A	159	PHE	0	0.064	0.009	20.425	0.822	0.822	0.000	0.000	0.000	0.000
134	A	160	ALA	0	-0.027	-0.001	20.440	0.720	0.720	0.000	0.000	0.000	0.000
135	A	161	ILE	0	-0.029	-0.019	17.474	0.800	0.800	0.000	0.000	0.000	0.000
136	A	162	ALA	0	0.013	0.008	16.228	0.991	0.991	0.000	0.000	0.000	0.000
137	A	163	LYS	1	0.906	0.950	15.513	-17.560	-17.560	0.000	0.000	0.000	0.000
138	A	164	GLN	0	-0.082	-0.039	16.302	0.039	0.039	0.000	0.000	0.000	0.000
139	A	165	LYS	1	0.844	0.918	12.564	-17.844	-17.844	0.000	0.000	0.000	0.000
140	A	166	ASN	0	-0.067	-0.018	10.928	0.664	0.664	0.000	0.000	0.000	0.000
141	A	167	ILE	0	0.015	0.038	10.281	2.036	2.036	0.000	0.000	0.000	0.000
142	A	168	MET	0	-0.022	-0.002	12.717	-1.256	-1.256	0.000	0.000	0.000	0.000
143	A	169	LEU	0	-0.005	-0.003	15.263	-0.248	-0.248	0.000	0.000	0.000	0.000
144	A	170	TYR	0	-0.050	-0.047	18.727	-0.043	-0.043	0.000	0.000	0.000	0.000
145	A	171	ASP	-1	-0.698	-0.836	21.140	11.472	11.472	0.000	0.000	0.000	0.000
146	A	172	ILE	0	0.040	0.019	23.566	0.091	0.091	0.000	0.000	0.000	0.000
147	A	173	MET	0	-0.062	0.024	25.657	-0.736	-0.736	0.000	0.000	0.000	0.000
148	A	174	THR	0	-0.018	-0.056	27.677	0.067	0.067	0.000	0.000	0.000	0.000
149	A	175	GLU	-1	-0.818	-0.883	28.977	9.345	9.345	0.000	0.000	0.000	0.000
150	A	176	ARG	1	0.745	0.818	25.218	-11.927	-11.927	0.000	0.000	0.000	0.000
151	A	177	ASN	0	-0.017	-0.012	26.183	-0.030	-0.030	0.000	0.000	0.000	0.000
152	A	178	GLU	-1	-0.827	-0.878	30.413	8.204	8.204	0.000	0.000	0.000	0.000
153	A	179	ILE	0	0.019	0.006	34.139	0.002	0.002	0.000	0.000	0.000	0.000
154	A	180	THR	0	-0.041	-0.046	35.793	-0.097	-0.097	0.000	0.000	0.000	0.000
155	A	181	THR	0	0.008	0.007	33.905	-0.190	-0.190	0.000	0.000	0.000	0.000
156	A	182	MET	0	-0.043	-0.013	30.070	0.001	0.001	0.000	0.000	0.000	0.000
157	A	183	LEU	0	0.008	0.006	34.462	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	184	GLN	0	-0.043	-0.027	37.938	-0.308	-0.308	0.000	0.000	0.000	0.000
159	A	185	ARG	1	0.816	0.881	29.445	-10.462	-10.462	0.000	0.000	0.000	0.000
160	A	186	GLU	-1	-0.823	-0.893	34.967	8.762	8.762	0.000	0.000	0.000	0.000
161	A	187	LEU	0	0.001	-0.002	37.208	-0.132	-0.132	0.000	0.000	0.000	0.000
162	A	188	SER	0	-0.037	-0.027	38.440	-0.143	-0.143	0.000	0.000	0.000	0.000
163	A	189	THR	0	-0.061	-0.036	35.335	0.011	0.011	0.000	0.000	0.000	0.000
164	A	190	ILE	0	-0.005	0.012	38.750	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	191	PRO	0	0.011	-0.001	41.380	-0.206	-0.206	0.000	0.000	0.000	0.000
166	A	192	ALA	0	-0.039	-0.016	44.541	-0.194	-0.194	0.000	0.000	0.000	0.000
167	A	193	VAL	0	0.080	0.043	44.659	-0.197	-0.197	0.000	0.000	0.000	0.000
168	A	194	TYR	0	0.055	0.017	42.861	-0.185	-0.185	0.000	0.000	0.000	0.000
169	A	195	GLY	0	-0.026	0.003	45.957	-0.140	-0.140	0.000	0.000	0.000	0.000
170	A	196	GLU	-1	-0.898	-0.955	44.331	7.238	7.238	0.000	0.000	0.000	0.000
171	A	197	GLN	0	0.058	0.044	41.799	-0.030	-0.030	0.000	0.000	0.000	0.000
172	A	198	LEU	0	0.013	0.018	44.378	-0.043	-0.043	0.000	0.000	0.000	0.000
173	A	199	LYS	1	0.841	0.894	43.975	-7.073	-7.073	0.000	0.000	0.000	0.000
174	A	200	GLY	0	0.040	0.024	47.416	0.077	0.077	0.000	0.000	0.000	0.000
175	A	201	SER	0	-0.057	-0.049	49.995	0.026	0.026	0.000	0.000	0.000	0.000
176	A	202	PRO	0	0.004	-0.020	50.250	0.066	0.066	0.000	0.000	0.000	0.000
177	A	203	GLU	-1	-0.863	-0.906	51.308	5.950	5.950	0.000	0.000	0.000	0.000
178	A	204	GLU	-1	-0.920	-0.943	52.821	5.906	5.906	0.000	0.000	0.000	0.000
179	A	205	PRO	0	-0.024	-0.008	47.185	0.057	0.057	0.000	0.000	0.000	0.000
180	A	206	ALA	0	-0.001	-0.007	46.135	-0.067	-0.067	0.000	0.000	0.000	0.000
181	A	207	ILE	0	0.020	0.010	40.496	0.090	0.090	0.000	0.000	0.000	0.000
182	A	208	VAL	0	0.011	0.008	44.463	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	209	LYS	1	0.829	0.908	37.849	-8.132	-8.132	0.000	0.000	0.000	0.000
184	A	210	GLU	-1	-0.847	-0.923	43.076	6.664	6.664	0.000	0.000	0.000	0.000
185	A	211	SER	0	-0.007	0.001	41.786	0.067	0.067	0.000	0.000	0.000	0.000
186	A	212	VAL	0	-0.031	-0.006	44.110	-0.058	-0.058	0.000	0.000	0.000	0.000
187	A	213	HIS	0	0.041	0.027	39.303	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	214	HIS	0	-0.068	-0.037	43.766	-0.293	-0.293	0.000	0.000	0.000	0.000
189	A	215	LEU	0	0.032	0.020	42.422	0.176	0.176	0.000	0.000	0.000	0.000
190	A	216	PHE	0	0.032	0.026	42.999	0.173	0.173	0.000	0.000	0.000	0.000
191	A	217	LYS	1	0.819	0.892	41.295	-7.391	-7.391	0.000	0.000	0.000	0.000
192	A	218	LEU	0	-0.028	-0.007	44.978	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	219	VAL	0	0.032	0.012	39.593	0.033	0.033	0.000	0.000	0.000	0.000
194	A	220	ASP	-1	-0.794	-0.893	43.030	6.808	6.808	0.000	0.000	0.000	0.000
195	A	221	ASN	0	-0.078	-0.041	44.939	-0.132	-0.132	0.000	0.000	0.000	0.000
196	A	222	LYS	1	0.841	0.919	43.031	-7.017	-7.017	0.000	0.000	0.000	0.000
197	A	223	PRO	0	0.020	-0.010	44.465	0.084	0.084	0.000	0.000	0.000	0.000
198	A	224	LEU	0	-0.018	0.012	38.255	0.133	0.133	0.000	0.000	0.000	0.000
199	A	225	THR	0	-0.029	-0.009	40.851	-0.036	-0.036	0.000	0.000	0.000	0.000
200	A	226	ARG	1	0.809	0.914	38.406	-7.531	-7.531	0.000	0.000	0.000	0.000
201	A	227	PRO	0	0.041	0.034	35.097	-0.196	-0.196	0.000	0.000	0.000	0.000
202	A	228	VAL	0	0.029	0.000	38.235	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	229	TRP	0	-0.052	-0.038	32.790	-0.101	-0.101	0.000	0.000	0.000	0.000
204	A	230	TYR	0	0.009	-0.004	36.164	0.094	0.094	0.000	0.000	0.000	0.000
205	A	231	LEU	0	-0.016	-0.017	38.603	-0.034	-0.034	0.000	0.000	0.000	0.000
206	A	232	ASP	-1	-0.734	-0.838	40.014	7.265	7.265	0.000	0.000	0.000	0.000
207	A	233	VAL	0	0.022	0.014	39.431	0.213	0.213	0.000	0.000	0.000	0.000
208	A	234	ASN	0	-0.081	-0.044	39.140	0.004	0.004	0.000	0.000	0.000	0.000
209	A	235	GLN	0	-0.055	-0.037	35.705	0.349	0.349	0.000	0.000	0.000	0.000
210	A	236	GLN	0	0.025	0.014	34.240	0.298	0.298	0.000	0.000	0.000	0.000
211	A	237	GLY	0	0.027	0.026	35.522	0.242	0.242	0.000	0.000	0.000	0.000
212	A	238	GLU	-1	-0.723	-0.855	37.421	7.001	7.001	0.000	0.000	0.000	0.000
213	A	239	GLY	0	0.036	0.010	39.226	0.204	0.204	0.000	0.000	0.000	0.000
214	A	240	ILE	0	-0.013	-0.005	40.222	0.132	0.132	0.000	0.000	0.000	0.000
215	A	241	VAL	0	-0.013	0.013	35.786	0.112	0.112	0.000	0.000	0.000	0.000
216	A	242	ASP	-1	-0.797	-0.877	35.130	9.047	9.047	0.000	0.000	0.000	0.000
217	A	243	VAL	0	0.025	0.011	34.998	0.239	0.239	0.000	0.000	0.000	0.000
218	A	244	THR	0	-0.012	-0.029	36.722	0.165	0.165	0.000	0.000	0.000	0.000
219	A	245	THR	0	0.007	-0.004	31.381	0.125	0.125	0.000	0.000	0.000	0.000
220	A	246	HIS	0	0.016	-0.004	30.095	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	247	LEU	0	-0.048	-0.010	33.782	0.051	0.051	0.000	0.000	0.000	0.000
222	A	248	VAL	0	0.034	0.006	34.737	-0.032	-0.032	0.000	0.000	0.000	0.000
223	A	249	ASP	-1	-0.798	-0.883	29.446	10.876	10.876	0.000	0.000	0.000	0.000
224	A	250	LEU	0	-0.007	0.006	32.500	0.080	0.080	0.000	0.000	0.000	0.000
225	A	251	VAL	0	0.027	0.012	34.462	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	252	GLN	0	-0.054	-0.029	31.615	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	253	TRP	0	0.016	0.004	27.990	-0.102	-0.102	0.000	0.000	0.000	0.000
228	A	254	GLU	-1	-0.756	-0.872	32.405	8.501	8.501	0.000	0.000	0.000	0.000
229	A	255	ALA	0	0.028	0.015	35.739	-0.085	-0.085	0.000	0.000	0.000	0.000
230	A	256	PHE	0	-0.093	-0.045	34.567	-0.169	-0.169	0.000	0.000	0.000	0.000
231	A	257	PRO	0	0.040	0.017	32.248	0.343	0.343	0.000	0.000	0.000	0.000
232	A	258	ASP	-1	-0.842	-0.894	27.460	11.174	11.174	0.000	0.000	0.000	0.000
233	A	259	GLN	0	0.008	0.021	28.435	0.164	0.164	0.000	0.000	0.000	0.000
234	A	260	ILE	0	0.001	-0.002	26.124	0.059	0.059	0.000	0.000	0.000	0.000
235	A	261	ILE	0	-0.020	0.000	29.609	-0.447	-0.447	0.000	0.000	0.000	0.000
236	A	262	ASP	-1	-0.817	-0.910	31.200	9.992	9.992	0.000	0.000	0.000	0.000
237	A	263	TYR	0	-0.026	-0.051	30.910	-0.413	-0.413	0.000	0.000	0.000	0.000
238	A	264	ARG	1	0.833	0.927	29.467	-10.451	-10.451	0.000	0.000	0.000	0.000
239	A	265	LYS	1	0.815	0.895	34.448	-9.447	-9.447	0.000	0.000	0.000	0.000
240	A	266	ASP	-1	-0.825	-0.913	34.730	8.879	8.879	0.000	0.000	0.000	0.000
241	A	267	ILE	0	-0.028	-0.004	36.041	-0.087	-0.087	0.000	0.000	0.000	0.000
242	A	268	GLU	-1	-0.805	-0.883	39.110	6.918	6.918	0.000	0.000	0.000	0.000
243	A	269	LEU	0	-0.005	-0.009	40.187	-0.077	-0.077	0.000	0.000	0.000	0.000
244	A	270	ILE	0	-0.070	-0.021	44.090	-0.119	-0.119	0.000	0.000	0.000	0.000
245	A	271	ASP	-1	-0.812	-0.907	47.030	6.214	6.214	0.000	0.000	0.000	0.000
246	A	272	ALA	0	0.024	0.025	44.971	0.194	0.194	0.000	0.000	0.000	0.000
247	A	273	ASN	0	-0.073	-0.029	46.708	-0.282	-0.282	0.000	0.000	0.000	0.000
248	A	274	ARG	1	0.883	0.920	45.104	-6.600	-6.600	0.000	0.000	0.000	0.000
249	A	275	TRP	0	0.010	0.005	47.424	-0.138	-0.138	0.000	0.000	0.000	0.000
250	A	276	THR	0	-0.008	0.005	47.971	0.109	0.109	0.000	0.000	0.000	0.000
251	A	277	THR	0	-0.033	-0.015	47.867	-0.124	-0.124	0.000	0.000	0.000	0.000
252	A	278	SER	0	-0.025	-0.022	49.797	0.052	0.052	0.000	0.000	0.000	0.000
253	A	279	ILE	0	-0.045	-0.014	47.797	0.062	0.062	0.000	0.000	0.000	0.000
254	A	280	SER	0	-0.002	-0.027	51.259	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	281	PRO	0	0.074	0.024	51.938	0.146	0.146	0.000	0.000	0.000	0.000
256	A	282	GLU	-1	-0.857	-0.912	51.999	5.650	5.650	0.000	0.000	0.000	0.000
257	A	283	GLU	-1	-0.884	-0.934	50.403	6.077	6.077	0.000	0.000	0.000	0.000
258	A	284	PHE	0	0.022	-0.002	45.096	0.184	0.184	0.000	0.000	0.000	0.000
259	A	285	LYS	1	0.839	0.915	47.135	-6.043	-6.043	0.000	0.000	0.000	0.000
260	A	286	GLN	0	-0.036	0.005	47.974	0.095	0.095	0.000	0.000	0.000	0.000
261	A	287	VAL	0	-0.044	-0.022	43.249	0.133	0.133	0.000	0.000	0.000	0.000
262	A	288	THR	0	0.018	-0.007	42.821	0.199	0.199	0.000	0.000	0.000	0.000
263	A	289	GLY	0	0.000	0.015	43.391	0.107	0.107	0.000	0.000	0.000	0.000
264	A	290	THR	0	-0.047	-0.023	43.894	-0.090	-0.090	0.000	0.000	0.000	0.000
265	A	291	ASP	-1	-0.869	-0.929	46.434	6.010	6.010	0.000	0.000	0.000	0.000
266	A	292	ALA	0	0.016	0.024	48.964	0.112	0.112	0.000	0.000	0.000	0.000
267	A	293	TYR	0	0.024	-0.026	48.438	-0.037	-0.037	0.000	0.000	0.000	0.000
268	A	294	PRO	0	-0.027	-0.007	44.258	-0.067	-0.067	0.000	0.000	0.000	0.000
269	A	295	ASP	-1	-0.829	-0.905	46.431	6.180	6.180	0.000	0.000	0.000	0.000
270	A	296	PHE	0	-0.029	-0.016	41.132	-0.048	-0.048	0.000	0.000	0.000	0.000
271	A	297	LEU	0	0.019	0.009	43.496	0.040	0.040	0.000	0.000	0.000	0.000
272	A	298	LYS	1	0.825	0.899	46.010	-6.179	-6.179	0.000	0.000	0.000	0.000
273	A	299	LYS	1	0.752	0.865	43.094	-7.122	-7.122	0.000	0.000	0.000	0.000
274	A	300	ASP	-1	-0.852	-0.907	45.760	6.744	6.744	0.000	0.000	0.000	0.000
275	A	301	VAL	0	-0.019	-0.012	49.104	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	302	GLU	-1	-0.819	-0.891	52.314	5.562	5.562	0.000	0.000	0.000	0.000
277	A	303	ASN	0	-0.055	-0.036	56.008	-0.072	-0.072	0.000	0.000	0.000	0.000
278	A	304	ASP	-1	-0.870	-0.935	55.648	5.532	5.532	0.000	0.000	0.000	0.000
279	A	305	THR	0	-0.036	0.002	54.389	0.047	0.047	0.000	0.000	0.000	0.000
280	A	306	LEU	0	0.005	0.014	46.552	0.007	0.007	0.000	0.000	0.000	0.000
281	A	307	LYS	1	0.785	0.875	49.998	-5.760	-5.760	0.000	0.000	0.000	0.000
282	A	308	VAL	0	0.072	0.038	43.918	0.078	0.078	0.000	0.000	0.000	0.000
283	A	309	TYR	0	0.034	0.024	44.854	-0.059	-0.059	0.000	0.000	0.000	0.000
284	A	310	CYS	0	-0.024	-0.015	42.640	0.149	0.149	0.000	0.000	0.000	0.000
285	A	311	ASN	0	-0.018	-0.038	43.488	0.144	0.144	0.000	0.000	0.000	0.000
286	A	312	GLY	0	-0.012	-0.016	44.716	-0.031	-0.031	0.000	0.000	0.000	0.000
287	A	313	ASP	-1	-0.893	-0.921	44.554	6.721	6.721	0.000	0.000	0.000	0.000
288	A	314	ILE	0	0.033	0.005	40.256	0.009	0.009	0.000	0.000	0.000	0.000
289	A	315	VAL	0	0.015	0.016	44.510	0.020	0.020	0.000	0.000	0.000	0.000
290	A	316	TYR	0	0.022	0.003	38.139	0.004	0.004	0.000	0.000	0.000	0.000
291	A	317	LYS	1	0.833	0.909	43.383	-6.883	-6.883	0.000	0.000	0.000	0.000
292	A	318	ILE	0	0.026	0.007	35.802	0.165	0.165	0.000	0.000	0.000	0.000
293	A	319	LYS	1	0.844	0.916	34.021	-9.317	-9.317	0.000	0.000	0.000	0.000
294	A	320	GLY	0	-0.024	-0.001	40.141	-0.077	-0.077	0.000	0.000	0.000	0.000
295	A	321	VAL	0	-0.038	-0.008	42.042	-0.222	-0.222	0.000	0.000	0.000	0.000
296	A	322	THR	0	-0.014	-0.004	43.235	0.127	0.127	0.000	0.000	0.000	0.000
297	A	323	ALA	0	-0.019	-0.011	42.179	-0.036	-0.036	0.000	0.000	0.000	0.000
298	A	324	LYS	1	0.813	0.894	44.109	-6.740	-6.740	0.000	0.000	0.000	0.000
299	A	325	VAL	0	-0.015	-0.006	39.578	0.105	0.105	0.000	0.000	0.000	0.000
300	A	326	SER	0	0.025	-0.005	42.864	-0.099	-0.099	0.000	0.000	0.000	0.000
301	A	327	VAL	0	-0.006	-0.004	40.438	0.108	0.108	0.000	0.000	0.000	0.000
302	A	328	ILE	0	0.014	0.013	43.734	-0.104	-0.104	0.000	0.000	0.000	0.000
303	A	329	TRP	0	-0.013	-0.012	38.789	0.119	0.119	0.000	0.000	0.000	0.000
304	A	330	ASN	0	0.038	0.031	45.374	-0.146	-0.146	0.000	0.000	0.000	0.000
305	A	331	TYR	0	0.068	0.010	47.048	0.193	0.193	0.000	0.000	0.000	0.000
306	A	332	THR	0	-0.048	-0.040	47.530	0.112	0.112	0.000	0.000	0.000	0.000
307	A	333	PHE	0	0.022	0.022	45.134	-0.067	-0.067	0.000	0.000	0.000	0.000
308	A	334	PRO	0	0.005	0.004	50.562	-0.030	-0.030	0.000	0.000	0.000	0.000
309	A	335	LYS	1	0.973	0.964	51.703	-5.894	-5.894	0.000	0.000	0.000	0.000
310	A	336	GLY	0	0.023	0.014	52.455	-0.093	-0.093	0.000	0.000	0.000	0.000
311	A	337	GLY	0	0.004	0.005	51.136	-0.065	-0.065	0.000	0.000	0.000	0.000
312	A	338	GLY	0	0.030	0.011	47.040	0.063	0.063	0.000	0.000	0.000	0.000
313	A	339	ASP	-1	-0.796	-0.873	42.644	7.172	7.172	0.000	0.000	0.000	0.000
314	A	340	THR	0	-0.046	-0.016	45.030	-0.027	-0.027	0.000	0.000	0.000	0.000
315	A	341	HIS	0	-0.008	-0.022	41.256	0.160	0.160	0.000	0.000	0.000	0.000
316	A	342	PHE	0	0.000	0.008	44.464	-0.125	-0.125	0.000	0.000	0.000	0.000
317	A	343	SER	0	0.031	0.003	42.644	0.165	0.165	0.000	0.000	0.000	0.000
318	A	344	VAL	0	0.004	0.015	44.629	-0.102	-0.102	0.000	0.000	0.000	0.000
319	A	345	MET	0	-0.052	-0.006	39.777	0.169	0.169	0.000	0.000	0.000	0.000
320	A	346	LYS	1	0.880	0.950	44.676	-6.413	-6.413	0.000	0.000	0.000	0.000
321	A	347	GLY	0	0.055	0.027	46.676	0.104	0.104	0.000	0.000	0.000	0.000
322	A	348	SER	0	-0.074	-0.050	47.312	-0.116	-0.116	0.000	0.000	0.000	0.000
323	A	349	LYS	1	0.780	0.895	49.209	-6.649	-6.649	0.000	0.000	0.000	0.000
324	A	350	ALA	0	-0.014	-0.010	48.695	-0.147	-0.147	0.000	0.000	0.000	0.000
325	A	351	ASP	-1	-0.844	-0.913	47.991	6.573	6.573	0.000	0.000	0.000	0.000
326	A	352	LEU	0	-0.071	-0.024	42.176	-0.031	-0.031	0.000	0.000	0.000	0.000
327	A	353	VAL	0	0.002	-0.008	45.460	0.030	0.030	0.000	0.000	0.000	0.000
328	A	354	ILE	0	0.014	0.012	41.055	0.009	0.009	0.000	0.000	0.000	0.000
329	A	355	ARG	1	0.828	0.882	44.691	-6.391	-6.391	0.000	0.000	0.000	0.000
330	A	356	GLN	0	0.001	0.008	41.930	0.155	0.155	0.000	0.000	0.000	0.000
331	A	357	GLY	0	0.064	0.013	46.100	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	358	LYS	1	0.862	0.926	49.365	-5.775	-5.775	0.000	0.000	0.000	0.000
333	A	359	GLU	-1	-0.914	-0.956	51.897	5.694	5.694	0.000	0.000	0.000	0.000
334	A	360	GLN	0	0.031	0.023	47.439	0.000	0.000	0.000	0.000	0.000	0.000
335	A	361	ASN	0	-0.065	-0.041	47.702	0.010	0.010	0.000	0.000	0.000	0.000
336	A	362	TYR	0	-0.047	-0.027	45.800	0.006	0.006	0.000	0.000	0.000	0.000
337	A	363	GLN	0	-0.027	-0.004	42.235	0.275	0.275	0.000	0.000	0.000	0.000
338	A	364	PRO	0	-0.016	-0.008	39.894	-0.169	-0.169	0.000	0.000	0.000	0.000
339	A	365	GLU	-1	-0.792	-0.876	42.485	7.160	7.160	0.000	0.000	0.000	0.000
340	A	366	LEU	0	0.013	0.007	40.821	0.008	0.008	0.000	0.000	0.000	0.000
341	A	367	PHE	0	-0.029	-0.013	44.534	-0.098	-0.098	0.000	0.000	0.000	0.000
342	A	368	VAL	0	0.032	0.019	45.975	0.136	0.136	0.000	0.000	0.000	0.000
343	A	369	GLU	-1	-0.833	-0.908	48.429	6.103	6.103	0.000	0.000	0.000	0.000
344	A	370	ALA	0	0.008	0.005	51.584	0.048	0.048	0.000	0.000	0.000	0.000
345	A	371	VAL	0	-0.001	0.007	52.070	-0.110	-0.110	0.000	0.000	0.000	0.000
346	A	372	LYS	1	0.947	0.957	54.692	-5.554	-5.554	0.000	0.000	0.000	0.000
347	A	373	GLY	0	0.001	-0.007	58.519	-0.011	-0.011	0.000	0.000	0.000	0.000
348	A	374	VAL	0	-0.010	0.011	54.382	-0.050	-0.050	0.000	0.000	0.000	0.000
349	A	375	ASP	-1	-0.858	-0.935	57.761	5.365	5.365	0.000	0.000	0.000	0.000
350	A	376	LEU	0	0.044	0.005	56.894	0.108	0.108	0.000	0.000	0.000	0.000
351	A	377	ALA	0	-0.005	0.016	57.181	0.064	0.064	0.000	0.000	0.000	0.000
352	A	378	ALA	0	-0.058	-0.038	56.171	0.050	0.050	0.000	0.000	0.000	0.000
353	A	379	TYR	0	-0.016	-0.026	48.888	0.063	0.063	0.000	0.000	0.000	0.000
354	A	380	GLU	-1	-0.759	-0.859	52.462	5.869	5.869	0.000	0.000	0.000	0.000
355	A	381	LYS	1	0.885	0.961	52.907	-5.592	-5.592	0.000	0.000	0.000	0.000
356	A	382	ASP	-1	-0.857	-0.916	49.736	6.393	6.393	0.000	0.000	0.000	0.000
357	A	383	LEU	0	-0.021	0.015	47.436	0.200	0.200	0.000	0.000	0.000	0.000
358	A	384	THR	0	-0.019	-0.042	47.719	0.126	0.126	0.000	0.000	0.000	0.000
359	A	385	ALA	0	0.017	0.014	47.849	0.106	0.106	0.000	0.000	0.000	0.000
360	A	386	SER	0	-0.053	-0.053	44.442	0.208	0.208	0.000	0.000	0.000	0.000
361	A	387	MET	0	-0.004	0.004	43.188	0.226	0.226	0.000	0.000	0.000	0.000
362	A	388	GLU	-1	-0.947	-0.947	43.279	7.000	7.000	0.000	0.000	0.000	0.000
363	A	389	LYS	1	0.731	0.838	35.933	-8.664	-8.664	0.000	0.000	0.000	0.000
364	A	390	VAL	0	0.029	0.004	38.868	0.218	0.218	0.000	0.000	0.000	0.000
365	A	391	SER	0	-0.033	-0.035	38.752	0.124	0.124	0.000	0.000	0.000	0.000
366	A	392	ALA	0	-0.058	-0.026	37.071	0.061	0.061	0.000	0.000	0.000	0.000
367	A	393	GLU	-1	-0.857	-0.896	33.383	9.614	9.614	0.000	0.000	0.000	0.000
368	A	394	TYR	0	-0.029	-0.023	33.452	0.306	0.306	0.000	0.000	0.000	0.000
369	A	395	PRO	0	0.017	0.013	35.692	-0.297	-0.297	0.000	0.000	0.000	0.000
370	A	396	GLY	0	-0.024	-0.010	38.722	0.058	0.058	0.000	0.000	0.000	0.000
371	A	397	VAL	0	-0.039	-0.012	39.144	-0.153	-0.153	0.000	0.000	0.000	0.000
372	A	398	ALA	0	0.006	0.011	42.050	-0.023	-0.023	0.000	0.000	0.000	0.000
373	A	399	LEU	0	-0.010	-0.017	45.616	0.048	0.048	0.000	0.000	0.000	0.000
374	A	400	ASN	0	-0.037	-0.010	48.450	-0.217	-0.217	0.000	0.000	0.000	0.000
375	A	401	LYS	1	0.820	0.897	51.647	-5.639	-5.639	0.000	0.000	0.000	0.000
376	A	402	VAL	0	-0.029	-0.025	53.101	-0.063	-0.063	0.000	0.000	0.000	0.000
377	A	403	GLY	0	0.019	0.010	55.658	-0.098	-0.098	0.000	0.000	0.000	0.000
378	A	404	ASP	-1	-0.964	-0.976	57.028	5.353	5.353	0.000	0.000	0.000	0.000
379	A	405	GLY	0	-0.001	-0.006	55.849	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	406	VAL	0	-0.007	0.008	53.028	0.115	0.115	0.000	0.000	0.000	0.000
381	A	407	TRP	0	-0.021	-0.025	50.269	-0.104	-0.104	0.000	0.000	0.000	0.000
382	A	408	GLN	0	-0.028	-0.014	47.338	-0.035	-0.035	0.000	0.000	0.000	0.000
383	A	409	VAL	0	0.002	-0.017	42.419	-0.029	-0.029	0.000	0.000	0.000	0.000
384	A	410	GLU	-1	-0.925	-0.945	44.879	6.635	6.635	0.000	0.000	0.000	0.000
385	A	411	ILE	0	0.041	0.004	39.607	0.168	0.168	0.000	0.000	0.000	0.000
386	A	412	PRO	0	-0.003	0.005	40.495	-0.033	-0.033	0.000	0.000	0.000	0.000
387	A	413	ALA	0	0.063	0.012	40.011	0.205	0.205	0.000	0.000	0.000	0.000
388	A	414	LYS	1	0.865	0.953	34.325	-8.696	-8.696	0.000	0.000	0.000	0.000
389	A	415	TYR	0	0.027	-0.022	34.581	0.405	0.405	0.000	0.000	0.000	0.000
390	A	416	ARG	1	0.765	0.892	35.315	-7.506	-7.506	0.000	0.000	0.000	0.000
391	A	417	VAL	0	-0.010	-0.013	31.071	-0.082	-0.082	0.000	0.000	0.000	0.000
392	A	418	GLY	0	0.027	0.026	33.233	0.069	0.069	0.000	0.000	0.000	0.000
393	A	419	HIS	0	0.061	0.028	31.552	0.431	0.431	0.000	0.000	0.000	0.000
394	A	420	GLU	-1	-0.794	-0.893	29.675	9.886	9.886	0.000	0.000	0.000	0.000
395	A	421	ALA	0	0.044	0.028	27.962	0.434	0.434	0.000	0.000	0.000	0.000
396	A	422	HIS	0	-0.028	0.003	27.300	0.368	0.368	0.000	0.000	0.000	0.000
397	A	423	PHE	0	0.075	0.010	24.167	0.289	0.289	0.000	0.000	0.000	0.000
398	A	424	GLY	0	-0.019	0.005	23.662	0.496	0.496	0.000	0.000	0.000	0.000
399	A	425	GLN	0	0.046	0.013	22.370	0.542	0.542	0.000	0.000	0.000	0.000
400	A	426	VAL	0	-0.028	-0.002	22.189	0.501	0.501	0.000	0.000	0.000	0.000
401	A	427	THR	0	-0.038	-0.024	19.074	0.678	0.678	0.000	0.000	0.000	0.000
402	A	428	GLU	-1	-0.855	-0.919	18.094	14.126	14.126	0.000	0.000	0.000	0.000
403	A	429	HIS	0	0.007	0.008	17.234	1.160	1.160	0.000	0.000	0.000	0.000
404	A	430	PHE	0	0.015	0.001	15.268	0.930	0.930	0.000	0.000	0.000	0.000
405	A	431	LEU	0	-0.005	-0.010	13.624	1.427	1.427	0.000	0.000	0.000	0.000
406	A	432	ASP	-1	-0.842	-0.897	12.497	20.743	20.743	0.000	0.000	0.000	0.000
407	A	433	TYR	0	0.006	-0.002	12.638	1.235	1.235	0.000	0.000	0.000	0.000
408	A	434	LEU	0	-0.043	-0.034	10.160	1.153	1.153	0.000	0.000	0.000	0.000
409	A	435	LYS	1	0.709	0.846	8.174	-20.050	-20.050	0.000	0.000	0.000	0.000
410	A	436	GLU	-1	-0.952	-0.963	8.467	24.097	24.097	0.000	0.000	0.000	0.000
411	A	437	GLY	0	-0.026	-0.005	10.201	0.446	0.446	0.000	0.000	0.000	0.000
412	A	438	LYS	1	0.782	0.874	10.875	-18.773	-18.773	0.000	0.000	0.000	0.000
413	A	439	LEU	0	0.041	0.028	14.453	-0.265	-0.265	0.000	0.000	0.000	0.000
414	A	440	PRO	0	0.029	0.014	17.740	0.011	0.011	0.000	0.000	0.000	0.000
415	A	441	ASP	-1	-0.847	-0.929	20.381	14.876	14.876	0.000	0.000	0.000	0.000
416	A	442	TRP	0	0.015	0.014	22.380	-0.281	-0.281	0.000	0.000	0.000	0.000
417	A	443	GLU	-1	-0.743	-0.827	22.092	12.538	12.538	0.000	0.000	0.000	0.000
418	A	444	VAL	0	0.015	0.004	20.599	-0.291	-0.291	0.000	0.000	0.000	0.000
419	A	445	PRO	0	-0.040	-0.011	23.770	-0.416	-0.416	0.000	0.000	0.000	0.000
420	A	446	ASN	0	0.083	0.020	27.157	-0.380	-0.380	0.000	0.000	0.000	0.000
421	A	447	MET	0	-0.018	0.007	22.201	-0.399	-0.399	0.000	0.000	0.000	0.000
422	A	448	LEU	0	-0.028	-0.007	26.477	-0.379	-0.379	0.000	0.000	0.000	0.000
423	A	449	ALA	0	0.006	-0.003	29.322	-0.399	-0.399	0.000	0.000	0.000	0.000
424	A	450	LYS	1	0.785	0.878	27.705	-11.500	-11.500	0.000	0.000	0.000	0.000
425	A	451	TYR	0	-0.005	-0.045	27.750	-0.406	-0.406	0.000	0.000	0.000	0.000
426	A	452	TYR	0	0.005	0.035	32.679	-0.274	-0.274	0.000	0.000	0.000	0.000
427	A	453	THR	0	0.010	0.000	34.850	-0.360	-0.360	0.000	0.000	0.000	0.000
428	A	454	THR	0	0.016	0.002	34.801	-0.242	-0.242	0.000	0.000	0.000	0.000
429	A	455	THR	0	-0.066	-0.055	34.220	-0.234	-0.234	0.000	0.000	0.000	0.000
430	A	456	SER	0	0.012	-0.003	37.294	-0.227	-0.227	0.000	0.000	0.000	0.000
431	A	457	ALA	0	0.020	0.007	39.927	-0.250	-0.250	0.000	0.000	0.000	0.000
432	A	458	LEU	0	-0.047	-0.013	39.126	-0.233	-0.233	0.000	0.000	0.000	0.000
433	A	459	ASP	-1	-0.861	-0.906	40.400	7.595	7.595	0.000	0.000	0.000	0.000
434	A	460	MET	0	-0.037	-0.007	43.191	-0.154	-0.154	0.000	0.000	0.000	0.000
435	A	461	ALA	0	0.001	-0.006	45.199	-0.186	-0.186	0.000	0.000	0.000	0.000
436	A	462	LYS	1	0.813	0.908	42.005	-7.430	-7.430	0.000	0.000	0.000	0.000
437	A	463	ALA	0	0.001	0.011	47.369	-0.149	-0.149	0.000	0.000	0.000	0.000
438	A	464	LYS	1	0.783	0.876	49.295	-6.453	-6.453	0.000	0.000	0.000	0.000
439	A	465	THR	0	-0.108	-0.051	49.922	-0.140	-0.140	0.000	0.000	0.000	0.000

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