FMO DATABASE

FMODB ID: JLK29

Calculation Name: 1ULQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ULQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SJM1

Base Structure: X-ray

Registration Date: 2023-06-26

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	398
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6563043.474425
FMO2-HF: Nuclear repulsion	6413191.682066
FMO2-HF: Total energy	-149851.792359
FMO2-MP2: Total energy	-150286.859423

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:3:GLU)

Summations of interaction energy for fragment #1(A:3: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.
-21.801	-9.6370000000001	12.857	-9.324	-15.695	0.062

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.912 / q_NPA : -0.972

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	5	TRP	0	-0.029	-0.028	2.053	-13.054	-11.446	4.249	-2.243	-3.614	0.001
4	A	6	ILE	0	0.030	0.015	5.160	-1.172	-1.062	-0.001	-0.010	-0.099	0.000
5	A	7	VAL	0	-0.002	-0.015	8.519	-0.949	-0.949	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.756	-0.865	10.879	15.046	15.046	0.000	0.000	0.000	0.000
7	A	9	ALA	0	-0.070	-0.036	14.299	1.020	1.020	0.000	0.000	0.000	0.000
8	A	10	VAL	0	0.023	0.032	16.684	-0.702	-0.702	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.720	0.809	20.481	-11.358	-11.358	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.050	0.027	23.610	-0.149	-0.149	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.004	0.008	27.181	0.177	0.177	0.000	0.000	0.000	0.000
12	A	14	ILE	0	-0.053	-0.022	27.483	0.140	0.140	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.022	0.013	31.131	-0.294	-0.294	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.782	0.856	34.302	-7.825	-7.825	0.000	0.000	0.000	0.000
15	A	17	HIS	0	0.017	0.009	37.040	-0.096	-0.096	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.001	0.000	38.276	-0.187	-0.187	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.032	-0.006	39.085	-0.195	-0.195	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.069	-0.052	37.140	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	21	LEU	0	0.056	0.009	31.826	-0.058	-0.058	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.041	0.044	35.737	0.117	0.117	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.028	-0.016	37.781	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.033	-0.009	32.565	-0.078	-0.078	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.804	0.895	33.070	-9.151	-9.151	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.032	-0.001	29.735	0.252	0.252	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.793	-0.889	28.301	10.339	10.339	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.813	-0.925	28.161	10.086	10.086	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.082	-0.032	28.562	0.267	0.267	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.017	-0.020	21.805	0.314	0.314	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.041	0.029	24.361	0.561	0.561	0.000	0.000	0.000	0.000
30	A	32	HIS	0	0.000	0.008	25.568	0.451	0.451	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.016	-0.007	22.679	0.285	0.285	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.016	-0.021	19.319	0.661	0.661	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.010	-0.006	20.858	0.509	0.509	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.015	0.003	22.185	0.395	0.395	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.055	-0.019	15.839	0.293	0.293	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.006	0.003	16.485	0.748	0.748	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.787	-0.883	18.718	13.434	13.434	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.756	0.862	19.964	-14.217	-14.217	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.074	-0.045	15.720	0.355	0.355	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.007	-0.002	16.896	0.624	0.624	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.041	-0.014	13.428	0.312	0.312	0.000	0.000	0.000	0.000
42	A	44	PRO	0	0.002	0.011	16.547	-0.584	-0.584	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.824	0.884	17.500	-12.480	-12.480	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.929	-0.974	18.411	15.116	15.116	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.861	-0.899	13.640	22.283	22.283	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.084	-0.032	13.120	1.905	1.905	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.860	-0.925	11.463	24.228	24.228	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.835	-0.920	13.491	17.697	17.697	0.000	0.000	0.000	0.000
49	A	51	VAL	0	-0.018	-0.012	14.125	1.154	1.154	0.000	0.000	0.000	0.000
50	A	52	TYR	0	-0.017	-0.020	12.916	-1.436	-1.436	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.001	0.011	16.525	0.089	0.089	0.000	0.000	0.000	0.000
52	A	54	GLY	0	-0.015	-0.033	19.583	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	55	CYS	0	-0.043	-0.019	21.492	-0.361	-0.361	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.035	-0.022	25.298	0.016	0.016	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.012	-0.015	27.586	-0.342	-0.342	0.000	0.000	0.000	0.000
56	A	58	GLN	0	0.006	0.004	24.804	-0.211	-0.211	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.035	-0.018	30.016	-0.095	-0.095	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.001	-0.006	33.581	-0.335	-0.335	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.815	-0.887	34.163	8.752	8.752	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.793	-0.902	29.482	9.945	9.945	0.000	0.000	0.000	0.000
61	A	63	ASN	0	-0.091	-0.049	29.399	0.371	0.371	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.910	0.942	29.049	-9.504	-9.504	0.000	0.000	0.000	0.000
63	A	65	ASN	0	0.010	0.011	22.441	0.322	0.322	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.072	0.035	24.644	0.128	0.128	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.022	0.026	20.270	-0.077	-0.077	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.835	0.909	22.372	-13.335	-13.335	0.000	0.000	0.000	0.000
67	A	69	MET	0	-0.031	-0.016	23.658	-0.279	-0.279	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.033	0.006	24.200	-0.167	-0.167	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.010	0.014	20.115	-0.146	-0.146	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.020	0.001	23.220	-0.141	-0.141	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.060	-0.024	26.181	-0.259	-0.259	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.036	-0.007	23.958	-0.261	-0.261	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.020	-0.004	25.136	0.209	0.209	0.000	0.000	0.000	0.000
74	A	76	PHE	0	-0.026	-0.027	17.855	0.274	0.274	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.011	0.018	21.067	-0.564	-0.564	0.000	0.000	0.000	0.000
76	A	78	VAL	0	0.004	-0.008	22.661	0.332	0.332	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.887	-0.946	20.432	13.171	13.171	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.018	0.021	17.245	0.430	0.430	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.006	0.012	17.092	-1.003	-1.003	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.083	0.014	18.461	0.301	0.301	0.000	0.000	0.000	0.000
81	A	83	CYS	0	-0.070	-0.011	17.871	-1.106	-1.106	0.000	0.000	0.000	0.000
82	A	84	THR	0	0.022	-0.007	19.413	0.277	0.277	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.006	0.010	17.668	-0.537	-0.537	0.000	0.000	0.000	0.000
84	A	86	ASN	0	0.000	-0.022	20.923	-0.256	-0.256	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.813	0.878	19.015	-14.366	-14.366	0.000	0.000	0.000	0.000
86	A	88	LEU	0	0.066	0.025	23.694	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	89	CYS	0	-0.031	0.001	25.196	0.194	0.194	0.000	0.000	0.000	0.000
88	A	90	GLY	0	0.081	0.034	22.187	0.144	0.144	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.052	-0.023	20.258	0.777	0.777	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.067	0.045	19.284	0.613	0.613	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.016	-0.006	15.308	0.682	0.682	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.766	-0.860	15.191	18.451	18.451	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.001	0.009	15.085	0.922	0.922	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.013	0.003	11.320	1.045	1.045	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.034	-0.020	10.785	2.172	2.172	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.039	-0.016	10.457	1.851	1.851	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.062	0.042	9.906	1.362	1.362	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.012	-0.010	6.356	3.160	3.160	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.790	0.876	5.531	-17.185	-17.185	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.057	0.037	7.185	1.720	1.720	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.026	0.003	2.216	0.699	1.930	1.189	-0.799	-1.621	0.003
102	A	104	TRP	0	-0.078	-0.056	2.415	0.910	2.544	1.134	-0.765	-2.002	0.001
103	A	105	ALA	0	-0.043	-0.012	3.976	-0.094	0.054	0.002	0.034	-0.184	0.000
104	A	106	GLY	0	-0.033	-0.012	5.420	-1.960	-1.960	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-1.006	-0.992	6.209	22.996	22.996	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.100	0.052	8.541	-2.272	-2.272	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.811	0.870	4.912	-48.938	-48.851	-0.001	-0.001	-0.085	0.000
108	A	110	VAL	0	-0.003	0.004	7.139	2.772	2.772	0.000	0.000	0.000	0.000
109	A	111	TYR	0	0.047	0.027	7.948	-1.578	-1.578	0.000	0.000	0.000	0.000
110	A	112	ILE	0	0.004	0.005	11.317	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.000	0.018	13.852	0.015	0.015	0.000	0.000	0.000	0.000
112	A	114	SER	0	-0.021	-0.042	14.546	-0.714	-0.714	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.008	-0.009	18.294	0.084	0.084	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.046	-0.016	21.685	-0.123	-0.123	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.711	-0.858	25.444	11.012	11.012	0.000	0.000	0.000	0.000
116	A	118	SER	0	-0.016	-0.032	28.727	-0.099	-0.099	0.000	0.000	0.000	0.000
117	A	119	MET	0	-0.014	0.000	32.301	-0.149	-0.149	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.010	-0.048	34.549	-0.335	-0.335	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.754	0.861	35.367	-8.736	-8.736	0.000	0.000	0.000	0.000
120	A	122	ALA	0	-0.006	0.023	34.740	0.038	0.038	0.000	0.000	0.000	0.000
121	A	123	PRO	0	0.009	0.026	35.904	-0.252	-0.252	0.000	0.000	0.000	0.000
122	A	124	TYR	0	0.007	0.016	39.038	0.017	0.017	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.003	0.003	38.994	0.069	0.069	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.001	-0.017	41.151	-0.130	-0.130	0.000	0.000	0.000	0.000
125	A	127	PRO	0	-0.012	-0.001	43.487	0.103	0.103	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.973	0.992	43.478	-7.236	-7.236	0.000	0.000	0.000	0.000
127	A	129	PRO	0	-0.016	-0.022	45.878	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.898	-0.937	47.653	6.624	6.624	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.840	0.912	49.982	-5.665	-5.665	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.001	-0.002	53.736	0.021	0.021	0.000	0.000	0.000	0.000
131	A	133	PHE	0	0.055	0.031	55.604	0.020	0.020	0.000	0.000	0.000	0.000
132	A	134	PRO	0	0.003	0.005	53.561	-0.065	-0.065	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.008	-0.019	56.101	-0.131	-0.131	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.027	0.029	56.319	0.013	0.013	0.000	0.000	0.000	0.000
135	A	137	ASN	0	-0.020	-0.006	53.922	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.013	0.008	49.212	0.054	0.054	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.002	-0.005	45.580	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	140	MET	0	0.003	-0.001	45.264	0.117	0.117	0.000	0.000	0.000	0.000
139	A	141	TYR	0	0.019	-0.004	40.963	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.771	-0.872	40.238	7.913	7.913	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.101	-0.076	35.767	0.174	0.174	0.000	0.000	0.000	0.000
142	A	144	THR	0	0.015	-0.009	35.543	0.342	0.342	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.037	-0.006	36.240	0.140	0.140	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.003	0.002	35.661	0.239	0.239	0.000	0.000	0.000	0.000
145	A	147	TRP	0	-0.042	-0.033	35.403	0.116	0.116	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.837	0.911	34.134	-9.015	-9.015	0.000	0.000	0.000	0.000
147	A	149	PHE	0	-0.005	-0.011	38.793	0.132	0.132	0.000	0.000	0.000	0.000
148	A	150	VAL	0	0.005	0.020	40.204	0.105	0.105	0.000	0.000	0.000	0.000
149	A	151	ASN	0	0.045	0.023	39.519	-0.280	-0.280	0.000	0.000	0.000	0.000
150	A	152	PRO	0	0.055	0.010	41.355	0.069	0.069	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.974	0.992	39.825	-7.773	-7.773	0.000	0.000	0.000	0.000
152	A	154	MET	0	-0.030	-0.005	35.789	0.085	0.085	0.000	0.000	0.000	0.000
153	A	155	GLN	0	0.074	0.038	39.709	0.123	0.123	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.032	0.000	42.514	-0.088	-0.088	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.065	-0.019	38.662	-0.043	-0.043	0.000	0.000	0.000	0.000
156	A	158	TYR	0	0.001	-0.026	35.550	0.115	0.115	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.035	0.038	39.907	-0.036	-0.036	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.068	-0.063	39.209	0.173	0.173	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.766	-0.849	39.347	7.510	7.510	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.022	-0.040	38.420	0.296	0.296	0.000	0.000	0.000	0.000
161	A	163	MET	0	-0.019	-0.013	33.264	0.188	0.188	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.086	0.051	36.079	0.110	0.110	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.748	-0.838	38.367	7.272	7.272	0.000	0.000	0.000	0.000
164	A	166	THR	0	-0.109	-0.058	34.937	0.079	0.079	0.000	0.000	0.000	0.000
165	A	167	ALA	0	-0.017	-0.003	35.628	0.128	0.128	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.738	-0.879	36.874	7.181	7.181	0.000	0.000	0.000	0.000
167	A	169	ASN	0	-0.053	-0.038	38.234	-0.244	-0.244	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.054	-0.014	33.068	0.044	0.044	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.015	0.006	37.273	0.016	0.016	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.877	-0.937	39.949	7.042	7.042	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.069	-0.024	37.010	0.001	0.001	0.000	0.000	0.000	0.000
172	A	174	TYR	0	-0.064	-0.070	33.256	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.009	0.012	38.768	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	176	ILE	0	-0.102	-0.034	36.307	0.001	0.001	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.896	0.931	40.615	-6.751	-6.751	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.877	0.923	42.006	-6.539	-6.539	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.824	-0.913	43.031	6.822	6.822	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.781	-0.875	39.012	7.837	7.837	0.000	0.000	0.000	0.000
179	A	181	GLN	0	0.017	0.017	38.403	0.151	0.151	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.783	-0.891	38.833	7.365	7.365	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.805	0.859	37.594	-7.880	-7.880	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.023	-0.010	30.819	0.082	0.082	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.021	0.011	35.593	0.198	0.198	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.037	-0.015	36.878	0.085	0.085	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.018	-0.006	34.012	0.020	0.020	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.048	-0.044	32.031	0.177	0.177	0.000	0.000	0.000	0.000
187	A	189	HIS	0	0.015	-0.012	33.145	0.079	0.079	0.000	0.000	0.000	0.000
188	A	190	GLN	0	-0.030	-0.018	35.467	0.141	0.141	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.845	0.928	29.149	-10.026	-10.026	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.048	0.035	30.808	0.180	0.180	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.035	-0.023	31.858	0.054	0.054	0.000	0.000	0.000	0.000
192	A	194	ARG	1	0.925	0.976	33.065	-8.620	-8.620	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.002	0.005	28.339	0.028	0.028	0.000	0.000	0.000	0.000
194	A	196	TRP	0	-0.020	-0.020	29.688	0.131	0.131	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.874	-0.916	31.908	7.894	7.894	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.840	-0.916	31.472	9.009	9.009	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.015	0.011	30.121	0.197	0.197	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.780	0.869	25.677	-9.940	-9.940	0.000	0.000	0.000	0.000
199	A	201	PHE	0	0.000	-0.005	24.913	0.536	0.536	0.000	0.000	0.000	0.000
200	A	202	GLN	0	-0.010	-0.010	25.919	0.125	0.125	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.830	-0.884	21.450	12.568	12.568	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.795	-0.866	21.280	13.372	13.372	0.000	0.000	0.000	0.000
203	A	205	VAL	0	-0.039	-0.013	22.199	0.235	0.235	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.013	-0.003	25.213	0.030	0.030	0.000	0.000	0.000	0.000
205	A	207	PRO	0	-0.002	-0.015	26.923	-0.086	-0.086	0.000	0.000	0.000	0.000
206	A	208	VAL	0	0.018	0.010	29.986	0.255	0.255	0.000	0.000	0.000	0.000
207	A	209	PRO	0	-0.023	0.009	32.179	-0.288	-0.288	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.021	-0.015	35.499	0.034	0.034	0.000	0.000	0.000	0.000
209	A	211	LYS	1	0.861	0.907	37.372	-8.666	-8.666	0.000	0.000	0.000	0.000
210	A	212	ARG	1	0.879	0.939	40.084	-7.738	-7.738	0.000	0.000	0.000	0.000
211	A	213	GLY	0	-0.018	-0.003	44.138	-0.162	-0.162	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.904	0.941	46.355	-6.490	-6.490	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.866	-0.914	45.016	6.974	6.974	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.813	-0.904	38.435	8.434	8.434	0.000	0.000	0.000	0.000
215	A	217	ILE	0	-0.037	-0.016	39.571	-0.117	-0.117	0.000	0.000	0.000	0.000
216	A	218	LEU	0	0.030	0.021	33.696	0.170	0.170	0.000	0.000	0.000	0.000
217	A	219	VAL	0	-0.028	-0.006	34.122	-0.157	-0.157	0.000	0.000	0.000	0.000
218	A	220	GLU	-1	-0.897	-0.970	31.947	9.317	9.317	0.000	0.000	0.000	0.000
219	A	221	GLN	0	-0.001	0.003	31.601	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.733	-0.821	29.785	10.418	10.418	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.750	-0.838	32.877	8.056	8.056	0.000	0.000	0.000	0.000
222	A	224	GLY	0	-0.005	0.009	35.041	-0.265	-0.265	0.000	0.000	0.000	0.000
223	A	225	PRO	0	-0.021	-0.014	33.061	-0.223	-0.223	0.000	0.000	0.000	0.000
224	A	226	ARG	1	0.938	0.989	36.046	-7.835	-7.835	0.000	0.000	0.000	0.000
225	A	227	ARG	1	0.877	0.911	38.118	-7.829	-7.829	0.000	0.000	0.000	0.000
226	A	228	ASP	-1	-0.843	-0.906	40.885	6.971	6.971	0.000	0.000	0.000	0.000
227	A	229	THR	0	-0.028	-0.007	40.338	-0.167	-0.167	0.000	0.000	0.000	0.000
228	A	230	SER	0	0.037	0.010	42.853	0.039	0.039	0.000	0.000	0.000	0.000
229	A	231	LEU	0	0.060	0.011	43.136	0.042	0.042	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.919	-0.951	45.382	6.115	6.115	0.000	0.000	0.000	0.000
231	A	233	LYS	1	0.800	0.885	46.166	-6.718	-6.718	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.009	0.001	40.684	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	235	ALA	0	0.039	0.031	45.316	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	236	ALA	0	-0.005	0.007	48.039	-0.090	-0.090	0.000	0.000	0.000	0.000
235	A	237	LEU	0	-0.064	-0.017	44.259	-0.086	-0.086	0.000	0.000	0.000	0.000
236	A	238	ARG	1	0.922	0.962	48.198	-6.339	-6.339	0.000	0.000	0.000	0.000
237	A	239	PRO	0	0.016	0.009	45.769	0.138	0.138	0.000	0.000	0.000	0.000
238	A	240	VAL	0	-0.029	-0.019	43.111	-0.086	-0.086	0.000	0.000	0.000	0.000
239	A	241	PHE	0	-0.036	-0.010	39.788	0.073	0.073	0.000	0.000	0.000	0.000
240	A	242	ARG	1	0.819	0.875	42.742	-7.156	-7.156	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.890	-0.947	46.579	6.109	6.109	0.000	0.000	0.000	0.000
242	A	244	GLY	0	-0.046	-0.019	49.957	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	245	GLY	0	-0.033	0.007	46.064	0.027	0.027	0.000	0.000	0.000	0.000
244	A	246	THR	0	-0.048	-0.061	42.118	-0.127	-0.127	0.000	0.000	0.000	0.000
245	A	247	VAL	0	-0.039	-0.021	39.008	0.100	0.100	0.000	0.000	0.000	0.000
246	A	248	THR	0	0.041	0.010	41.314	-0.124	-0.124	0.000	0.000	0.000	0.000
247	A	249	ALA	0	-0.007	0.009	40.737	0.193	0.193	0.000	0.000	0.000	0.000
248	A	250	GLY	0	-0.024	-0.012	41.040	0.062	0.062	0.000	0.000	0.000	0.000
249	A	251	ASN	0	-0.058	-0.045	38.396	0.239	0.239	0.000	0.000	0.000	0.000
250	A	252	SER	0	-0.023	-0.032	36.041	0.169	0.169	0.000	0.000	0.000	0.000
251	A	253	SER	0	-0.022	-0.013	32.343	0.009	0.009	0.000	0.000	0.000	0.000
252	A	254	PRO	0	-0.041	-0.011	34.100	-0.147	-0.147	0.000	0.000	0.000	0.000
253	A	255	LEU	0	0.020	0.011	34.153	0.249	0.249	0.000	0.000	0.000	0.000
254	A	256	ASN	0	0.007	-0.033	31.885	-0.107	-0.107	0.000	0.000	0.000	0.000
255	A	257	ASP	-1	-0.737	-0.806	31.762	9.109	9.109	0.000	0.000	0.000	0.000
256	A	258	GLY	0	0.021	-0.005	28.706	-0.083	-0.083	0.000	0.000	0.000	0.000
257	A	259	ALA	0	0.008	-0.001	24.651	0.111	0.111	0.000	0.000	0.000	0.000
258	A	260	ALA	0	-0.020	-0.005	21.333	-0.163	-0.163	0.000	0.000	0.000	0.000
259	A	261	ALA	0	-0.002	-0.009	18.283	0.191	0.191	0.000	0.000	0.000	0.000
260	A	262	VAL	0	-0.020	-0.003	12.893	-0.207	-0.207	0.000	0.000	0.000	0.000
261	A	263	LEU	0	0.032	0.025	11.647	0.644	0.644	0.000	0.000	0.000	0.000
262	A	264	LEU	0	-0.053	-0.034	7.749	0.681	0.681	0.000	0.000	0.000	0.000
263	A	265	VAL	0	0.023	0.006	6.800	-1.834	-1.834	0.000	0.000	0.000	0.000
264	A	266	SER	0	0.046	0.017	2.458	-6.433	-3.342	2.275	-2.546	-2.820	0.031
265	A	267	ASP	-1	-0.828	-0.911	2.113	32.074	34.669	3.697	-2.176	-4.116	0.018
266	A	268	ASP	-1	-0.792	-0.866	3.843	43.790	44.182	0.008	-0.097	-0.303	0.000
267	A	269	TYR	0	-0.023	-0.045	5.880	-6.929	-6.929	0.000	0.000	0.000	0.000
268	A	270	ALA	0	-0.003	-0.010	6.624	-4.823	-4.823	0.000	0.000	0.000	0.000
269	A	271	LYS	1	0.745	0.862	5.279	-46.220	-46.220	0.000	0.000	0.000	0.000
270	A	272	ALA	0	-0.020	-0.008	9.820	-2.833	-2.833	0.000	0.000	0.000	0.000
271	A	273	HIS	1	0.865	0.952	11.298	-25.085	-25.085	0.000	0.000	0.000	0.000
272	A	274	GLY	0	-0.006	0.011	12.787	-1.265	-1.265	0.000	0.000	0.000	0.000
273	A	275	LEU	0	-0.004	0.005	10.452	-1.034	-1.034	0.000	0.000	0.000	0.000
274	A	276	ARG	1	0.906	0.941	9.983	-16.321	-16.321	0.000	0.000	0.000	0.000
275	A	277	PRO	0	0.019	0.011	7.036	-1.057	-1.057	0.000	0.000	0.000	0.000
276	A	278	LEU	0	-0.056	-0.004	9.416	-1.809	-1.809	0.000	0.000	0.000	0.000
277	A	279	ALA	0	-0.026	-0.026	9.458	-1.349	-1.349	0.000	0.000	0.000	0.000
278	A	280	ARG	1	0.877	0.931	2.945	-36.732	-35.464	0.305	-0.721	-0.851	0.008
279	A	281	VAL	0	0.010	0.016	6.445	-3.847	-3.847	0.000	0.000	0.000	0.000
280	A	282	ARG	1	0.795	0.870	6.066	-19.423	-19.423	0.000	0.000	0.000	0.000
281	A	283	ALA	0	0.003	0.004	8.311	0.543	0.543	0.000	0.000	0.000	0.000
282	A	284	ILE	0	0.023	0.016	9.700	-1.065	-1.065	0.000	0.000	0.000	0.000
283	A	285	ALA	0	-0.073	-0.026	12.605	-0.211	-0.211	0.000	0.000	0.000	0.000
284	A	286	VAL	0	0.065	0.034	16.136	-0.319	-0.319	0.000	0.000	0.000	0.000
285	A	287	ALA	0	-0.052	-0.021	19.364	-0.089	-0.089	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.040	0.023	22.902	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	289	VAL	0	-0.019	-0.006	26.579	-0.020	-0.020	0.000	0.000	0.000	0.000
288	A	290	PRO	0	0.048	0.019	29.831	-0.024	-0.024	0.000	0.000	0.000	0.000
289	A	291	PRO	0	0.031	0.003	33.014	-0.024	-0.024	0.000	0.000	0.000	0.000
290	A	292	ARG	1	0.862	0.938	34.036	-7.508	-7.508	0.000	0.000	0.000	0.000
291	A	293	ILE	0	0.071	0.030	33.224	-0.176	-0.176	0.000	0.000	0.000	0.000
292	A	294	MET	0	-0.023	-0.005	30.340	0.386	0.386	0.000	0.000	0.000	0.000
293	A	295	GLY	0	0.039	-0.001	29.260	0.380	0.380	0.000	0.000	0.000	0.000
294	A	296	ILE	0	0.083	0.032	29.354	0.278	0.278	0.000	0.000	0.000	0.000
295	A	297	GLY	0	-0.011	0.002	26.334	0.240	0.240	0.000	0.000	0.000	0.000
296	A	298	PRO	0	0.027	0.000	23.195	0.405	0.405	0.000	0.000	0.000	0.000
297	A	299	VAL	0	0.052	0.061	22.960	0.601	0.601	0.000	0.000	0.000	0.000
298	A	300	PRO	0	0.001	-0.007	23.592	0.419	0.419	0.000	0.000	0.000	0.000
299	A	301	ALA	0	-0.034	-0.009	19.980	0.453	0.453	0.000	0.000	0.000	0.000
300	A	302	THR	0	0.049	-0.020	19.094	0.880	0.880	0.000	0.000	0.000	0.000
301	A	303	ARG	1	0.850	0.917	19.078	-12.504	-12.504	0.000	0.000	0.000	0.000
302	A	304	LYS	1	0.831	0.902	18.180	-13.648	-13.648	0.000	0.000	0.000	0.000
303	A	305	ALA	0	0.007	0.006	14.948	0.754	0.754	0.000	0.000	0.000	0.000
304	A	306	LEU	0	0.007	-0.002	14.467	1.023	1.023	0.000	0.000	0.000	0.000
305	A	307	GLU	-1	-0.763	-0.866	16.033	15.274	15.274	0.000	0.000	0.000	0.000
306	A	308	ARG	1	0.827	0.907	12.235	-17.160	-17.160	0.000	0.000	0.000	0.000
307	A	309	ALA	0	0.001	0.013	11.347	1.398	1.398	0.000	0.000	0.000	0.000
308	A	310	GLY	0	-0.006	0.015	12.437	0.730	0.730	0.000	0.000	0.000	0.000
309	A	311	LEU	0	-0.058	-0.019	13.434	-0.056	-0.056	0.000	0.000	0.000	0.000
310	A	312	SER	0	0.004	-0.007	16.965	-0.564	-0.564	0.000	0.000	0.000	0.000
311	A	313	PHE	0	-0.007	-0.020	20.123	0.343	0.343	0.000	0.000	0.000	0.000
312	A	314	SER	0	-0.037	-0.042	22.156	-0.215	-0.215	0.000	0.000	0.000	0.000
313	A	315	ASP	-1	-0.785	-0.868	18.407	14.008	14.008	0.000	0.000	0.000	0.000
314	A	316	LEU	0	-0.067	-0.018	17.214	0.565	0.565	0.000	0.000	0.000	0.000
315	A	317	GLY	0	0.045	0.014	18.733	-0.775	-0.775	0.000	0.000	0.000	0.000
316	A	318	LEU	0	-0.069	-0.039	18.952	-0.489	-0.489	0.000	0.000	0.000	0.000
317	A	319	ILE	0	0.002	-0.003	19.609	0.694	0.694	0.000	0.000	0.000	0.000
318	A	320	GLU	-1	-0.734	-0.853	20.696	11.750	11.750	0.000	0.000	0.000	0.000
319	A	321	LEU	0	-0.010	0.003	22.001	0.477	0.477	0.000	0.000	0.000	0.000
320	A	322	ASN	0	-0.015	-0.016	24.206	-0.544	-0.544	0.000	0.000	0.000	0.000
321	A	323	GLU	-1	-0.812	-0.864	25.855	9.701	9.701	0.000	0.000	0.000	0.000
322	A	324	ALA	0	-0.010	0.007	29.475	-0.240	-0.240	0.000	0.000	0.000	0.000
323	A	325	PHE	0	0.029	-0.009	31.042	-0.329	-0.329	0.000	0.000	0.000	0.000
324	A	326	ALA	0	0.029	0.032	33.437	0.164	0.164	0.000	0.000	0.000	0.000
325	A	327	ALA	0	0.017	0.021	34.920	0.076	0.076	0.000	0.000	0.000	0.000
326	A	328	GLN	0	0.020	0.003	28.776	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	329	ALA	0	-0.012	0.008	30.097	0.225	0.225	0.000	0.000	0.000	0.000
328	A	330	LEU	0	0.034	0.004	30.962	0.164	0.164	0.000	0.000	0.000	0.000
329	A	331	ALA	0	0.018	0.019	32.947	-0.047	-0.047	0.000	0.000	0.000	0.000
330	A	332	VAL	0	-0.030	-0.020	26.495	0.088	0.088	0.000	0.000	0.000	0.000
331	A	333	LEU	0	-0.050	-0.023	28.735	0.184	0.184	0.000	0.000	0.000	0.000
332	A	334	ARG	1	0.786	0.892	30.713	-8.072	-8.072	0.000	0.000	0.000	0.000
333	A	335	GLU	-1	-0.835	-0.892	29.717	9.267	9.267	0.000	0.000	0.000	0.000
334	A	336	TRP	0	-0.077	-0.055	23.384	0.195	0.195	0.000	0.000	0.000	0.000
335	A	337	SER	0	-0.029	0.000	28.649	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	338	LEU	0	-0.023	-0.010	27.022	-0.012	-0.012	0.000	0.000	0.000	0.000
337	A	339	SER	0	0.014	0.008	31.100	-0.271	-0.271	0.000	0.000	0.000	0.000
338	A	340	MET	0	-0.004	-0.004	31.404	0.244	0.244	0.000	0.000	0.000	0.000
339	A	341	GLU	-1	-0.799	-0.871	32.590	8.333	8.333	0.000	0.000	0.000	0.000
340	A	342	ASP	-1	-0.828	-0.887	27.335	10.964	10.964	0.000	0.000	0.000	0.000
341	A	343	GLN	0	0.034	0.007	28.196	0.337	0.337	0.000	0.000	0.000	0.000
342	A	344	ARG	1	0.770	0.878	22.993	-11.612	-11.612	0.000	0.000	0.000	0.000
343	A	345	LEU	0	-0.018	0.000	23.839	0.550	0.550	0.000	0.000	0.000	0.000
344	A	346	ASN	0	-0.046	-0.052	25.174	-0.606	-0.606	0.000	0.000	0.000	0.000
345	A	347	PRO	0	-0.009	0.001	23.066	-0.443	-0.443	0.000	0.000	0.000	0.000
346	A	348	ASN	0	-0.015	-0.018	23.926	-0.665	-0.665	0.000	0.000	0.000	0.000
347	A	349	GLY	0	0.042	0.018	27.435	-0.189	-0.189	0.000	0.000	0.000	0.000
348	A	350	GLY	0	0.045	0.010	27.539	0.465	0.465	0.000	0.000	0.000	0.000
349	A	351	ALA	0	-0.015	0.006	28.604	-0.273	-0.273	0.000	0.000	0.000	0.000
350	A	352	ILE	0	-0.021	-0.017	30.232	-0.250	-0.250	0.000	0.000	0.000	0.000
351	A	353	ALA	0	-0.042	-0.009	32.669	-0.318	-0.318	0.000	0.000	0.000	0.000
352	A	354	LEU	0	-0.011	-0.016	27.270	-0.126	-0.126	0.000	0.000	0.000	0.000
353	A	355	GLY	0	0.020	0.011	31.154	-0.042	-0.042	0.000	0.000	0.000	0.000
354	A	356	HIS	0	-0.009	-0.003	26.831	0.640	0.640	0.000	0.000	0.000	0.000
355	A	357	PRO	0	0.025	0.039	27.284	-0.202	-0.202	0.000	0.000	0.000	0.000
356	A	358	LEU	0	-0.029	-0.051	27.018	0.447	0.447	0.000	0.000	0.000	0.000
357	A	359	GLY	0	-0.002	0.006	24.234	0.433	0.433	0.000	0.000	0.000	0.000
358	A	360	ALA	0	0.025	0.023	22.640	0.728	0.728	0.000	0.000	0.000	0.000
359	A	361	SER	0	-0.023	-0.031	22.577	0.529	0.529	0.000	0.000	0.000	0.000
360	A	362	GLY	0	0.011	-0.023	20.449	0.194	0.194	0.000	0.000	0.000	0.000
361	A	363	ALA	0	0.044	0.030	18.169	0.627	0.627	0.000	0.000	0.000	0.000
362	A	364	ARG	1	0.837	0.918	19.196	-12.079	-12.079	0.000	0.000	0.000	0.000
363	A	365	ILE	0	-0.043	-0.023	19.795	0.072	0.072	0.000	0.000	0.000	0.000
364	A	366	LEU	0	0.003	0.005	13.454	0.118	0.118	0.000	0.000	0.000	0.000
365	A	367	THR	0	0.008	-0.006	16.884	0.657	0.657	0.000	0.000	0.000	0.000
366	A	368	THR	0	-0.040	-0.036	18.352	0.009	0.009	0.000	0.000	0.000	0.000
367	A	369	LEU	0	-0.063	-0.026	15.925	-0.149	-0.149	0.000	0.000	0.000	0.000
368	A	370	VAL	0	0.020	-0.003	12.939	0.068	0.068	0.000	0.000	0.000	0.000
369	A	371	HIS	0	0.004	-0.009	15.630	0.112	0.112	0.000	0.000	0.000	0.000
370	A	372	GLU	-1	-0.777	-0.862	17.997	11.773	11.773	0.000	0.000	0.000	0.000
371	A	373	MET	0	-0.060	-0.026	13.285	-0.266	-0.266	0.000	0.000	0.000	0.000
372	A	374	ARG	1	0.875	0.941	12.875	-18.500	-18.500	0.000	0.000	0.000	0.000
373	A	375	ARG	1	0.790	0.875	16.585	-12.994	-12.994	0.000	0.000	0.000	0.000
374	A	376	ARG	1	0.795	0.886	20.297	-12.441	-12.441	0.000	0.000	0.000	0.000
375	A	377	LYS	1	0.915	0.955	17.488	-13.046	-13.046	0.000	0.000	0.000	0.000
376	A	378	VAL	0	-0.002	0.024	16.870	0.015	0.015	0.000	0.000	0.000	0.000
377	A	379	GLN	0	-0.019	-0.003	12.569	-0.245	-0.245	0.000	0.000	0.000	0.000
378	A	380	PHE	0	0.014	-0.001	12.040	1.529	1.529	0.000	0.000	0.000	0.000
379	A	381	GLY	0	0.036	0.005	14.583	-1.249	-1.249	0.000	0.000	0.000	0.000
380	A	382	LEU	0	-0.041	-0.015	15.283	1.088	1.088	0.000	0.000	0.000	0.000
381	A	383	ALA	0	0.050	0.037	16.613	-0.776	-0.776	0.000	0.000	0.000	0.000
382	A	384	THR	0	-0.030	-0.032	17.926	0.379	0.379	0.000	0.000	0.000	0.000
383	A	385	MET	0	-0.004	0.030	20.138	-0.674	-0.674	0.000	0.000	0.000	0.000
384	A	386	CYS	0	-0.038	0.013	23.490	0.115	0.115	0.000	0.000	0.000	0.000
385	A	387	ILE	0	-0.024	-0.018	22.385	0.109	0.109	0.000	0.000	0.000	0.000
386	A	388	GLY	0	0.111	0.024	27.060	-0.234	-0.234	0.000	0.000	0.000	0.000
387	A	389	VAL	0	-0.038	-0.028	29.538	0.190	0.190	0.000	0.000	0.000	0.000
388	A	390	GLY	0	0.006	0.022	30.202	-0.116	-0.116	0.000	0.000	0.000	0.000
389	A	391	GLN	0	0.009	0.003	24.392	0.693	0.693	0.000	0.000	0.000	0.000
390	A	392	GLY	0	0.042	0.019	23.666	-0.352	-0.352	0.000	0.000	0.000	0.000
391	A	393	ILE	0	-0.073	-0.022	16.706	0.255	0.255	0.000	0.000	0.000	0.000
392	A	394	ALA	0	0.016	0.013	17.774	-0.512	-0.512	0.000	0.000	0.000	0.000
393	A	395	VAL	0	-0.004	-0.001	11.772	0.716	0.716	0.000	0.000	0.000	0.000
394	A	396	VAL	0	0.018	0.016	12.781	-0.959	-0.959	0.000	0.000	0.000	0.000
395	A	397	VAL	0	-0.010	-0.007	10.389	2.114	2.114	0.000	0.000	0.000	0.000
396	A	398	GLU	-1	-0.721	-0.830	8.644	23.743	23.743	0.000	0.000	0.000	0.000
397	A	399	GLY	0	0.056	0.032	9.257	1.716	1.716	0.000	0.000	0.000	0.000
398	A	400	MET	0	-0.041	0.001	4.964	-0.499	-0.499	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)