FMO DATABASE

FMODB ID: M387Z

Calculation Name: 2QGM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QGM

Chain ID: A

ChEMBL ID:

UniProt ID: Q81BF7

Base Structure: X-ray

Registration Date: 2023-03-13

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	402
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7442148.786945
FMO2-HF: Nuclear repulsion	7281944.628919
FMO2-HF: Total energy	-160204.158026
FMO2-MP2: Total energy	-160676.212065

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:33:SER)

Summations of interaction energy for fragment #1(A:33:SER)

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.
-19.165	-15.526	0.425	-1.67	-2.394	0.003

Interaction energy analysis for fragmet #1(A:33:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.018

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	35	GLN	0	0.106	0.046	3.803	-4.597	-3.028	-0.015	-0.815	-0.740	0.003
4	A	36	SER	0	-0.016	-0.012	6.806	0.492	0.492	0.000	0.000	0.000	0.000
5	A	37	VAL	0	-0.019	-0.012	2.575	-0.281	0.401	0.258	-0.248	-0.691	-0.001
6	A	38	GLN	0	0.102	0.027	5.352	0.090	0.090	0.000	0.000	0.000	0.000
7	A	39	LYS	1	1.039	1.032	7.751	-0.388	-0.388	0.000	0.000	0.000	0.000
8	A	40	ASN	0	0.003	-0.007	9.712	-0.151	-0.151	0.000	0.000	0.000	0.000
9	A	41	ILE	0	-0.012	0.006	6.281	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	42	VAL	0	0.008	0.010	9.933	-0.125	-0.125	0.000	0.000	0.000	0.000
11	A	43	LYS	1	0.931	0.973	12.351	-0.645	-0.645	0.000	0.000	0.000	0.000
12	A	44	SER	0	-0.025	-0.009	12.830	-0.059	-0.059	0.000	0.000	0.000	0.000
13	A	45	ILE	0	0.047	0.021	11.382	-0.091	-0.091	0.000	0.000	0.000	0.000
14	A	46	GLN	0	0.015	-0.001	15.357	-0.075	-0.075	0.000	0.000	0.000	0.000
15	A	47	SER	0	-0.088	-0.046	17.789	-0.084	-0.084	0.000	0.000	0.000	0.000
16	A	48	GLN	0	0.009	0.004	16.221	-0.105	-0.105	0.000	0.000	0.000	0.000
17	A	49	ALA	0	-0.012	0.026	19.184	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	50	ASN	0	-0.034	-0.020	20.945	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	51	PRO	0	-0.017	-0.013	24.339	0.004	0.004	0.000	0.000	0.000	0.000
20	A	52	LEU	0	0.018	0.008	25.419	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	53	LYS	1	0.876	0.935	27.997	-0.205	-0.205	0.000	0.000	0.000	0.000
22	A	54	THR	0	-0.052	-0.028	30.768	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	55	ILE	0	0.082	0.022	29.947	0.016	0.016	0.000	0.000	0.000	0.000
24	A	56	GLU	-1	-0.925	-0.971	32.495	0.167	0.167	0.000	0.000	0.000	0.000
25	A	57	PRO	0	0.046	0.017	36.312	0.002	0.002	0.000	0.000	0.000	0.000
26	A	58	SER	0	-0.028	-0.008	37.915	0.000	0.000	0.000	0.000	0.000	0.000
27	A	59	LYS	1	0.943	0.988	37.225	-0.157	-0.157	0.000	0.000	0.000	0.000
28	A	60	PRO	0	0.067	0.030	38.618	0.007	0.007	0.000	0.000	0.000	0.000
29	A	61	PHE	0	0.097	0.049	35.848	0.012	0.012	0.000	0.000	0.000	0.000
30	A	62	GLU	-1	-0.901	-0.949	35.397	0.203	0.203	0.000	0.000	0.000	0.000
31	A	63	ASP	-1	-0.804	-0.902	30.405	0.267	0.267	0.000	0.000	0.000	0.000
32	A	64	LEU	0	0.019	0.014	30.283	0.024	0.024	0.000	0.000	0.000	0.000
33	A	65	LYS	1	0.970	0.997	32.050	-0.205	-0.205	0.000	0.000	0.000	0.000
34	A	66	PRO	0	-0.073	-0.060	28.019	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	67	LEU	0	0.081	0.043	28.004	0.015	0.015	0.000	0.000	0.000	0.000
36	A	68	LYS	1	0.985	0.990	29.904	-0.193	-0.193	0.000	0.000	0.000	0.000
37	A	69	LYS	1	0.894	0.952	30.055	-0.303	-0.303	0.000	0.000	0.000	0.000
38	A	70	MET	0	-0.047	0.008	24.641	0.002	0.002	0.000	0.000	0.000	0.000
39	A	71	ILE	0	0.008	0.017	28.441	0.008	0.008	0.000	0.000	0.000	0.000
40	A	72	GLY	0	0.019	0.022	30.682	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	73	ASN	0	-0.091	-0.064	33.238	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	74	ALA	0	0.048	0.044	32.001	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	75	GLN	0	-0.009	-0.007	34.108	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	76	TYR	0	0.031	0.030	33.423	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	77	VAL	0	0.001	-0.002	29.868	0.018	0.018	0.000	0.000	0.000	0.000
46	A	78	GLY	0	0.009	0.018	29.007	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	79	LEU	0	-0.041	-0.036	28.119	0.028	0.028	0.000	0.000	0.000	0.000
48	A	80	GLY	0	0.049	0.025	25.889	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	81	GLU	-1	-0.779	-0.896	26.319	0.225	0.225	0.000	0.000	0.000	0.000
50	A	82	ASN	0	-0.015	-0.025	20.247	0.032	0.032	0.000	0.000	0.000	0.000
51	A	83	THR	0	0.041	0.023	23.708	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	84	HIS	1	0.837	0.892	26.405	-0.200	-0.200	0.000	0.000	0.000	0.000
53	A	85	GLY	0	0.066	0.024	29.303	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	86	SER	0	0.040	0.040	26.973	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	87	SER	0	-0.050	-0.046	29.540	0.006	0.006	0.000	0.000	0.000	0.000
56	A	88	GLU	-1	-0.754	-0.886	28.535	0.224	0.224	0.000	0.000	0.000	0.000
57	A	89	ILE	0	-0.036	-0.012	24.847	0.012	0.012	0.000	0.000	0.000	0.000
58	A	90	PHE	0	0.009	0.010	28.934	0.002	0.002	0.000	0.000	0.000	0.000
59	A	91	THR	0	0.042	0.010	32.412	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	92	MET	0	-0.014	0.012	28.116	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	93	LYS	1	0.797	0.914	28.988	-0.251	-0.251	0.000	0.000	0.000	0.000
62	A	94	PHE	0	0.061	0.044	31.913	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	95	ARG	1	0.736	0.841	32.813	-0.227	-0.227	0.000	0.000	0.000	0.000
64	A	96	LEU	0	-0.013	-0.020	28.555	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	97	VAL	0	0.021	0.011	33.279	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	98	LYS	1	0.921	0.972	35.993	-0.160	-0.160	0.000	0.000	0.000	0.000
67	A	99	TYR	0	0.026	0.013	34.060	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	100	LEU	0	-0.005	-0.009	32.920	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	101	VAL	0	-0.019	-0.008	36.873	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	102	THR	0	-0.082	-0.059	40.342	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	103	GLU	-1	-0.914	-0.945	38.331	0.163	0.163	0.000	0.000	0.000	0.000
72	A	104	MET	0	-0.137	-0.051	34.278	0.008	0.008	0.000	0.000	0.000	0.000
73	A	105	GLY	0	0.028	0.028	38.900	0.000	0.000	0.000	0.000	0.000	0.000
74	A	106	PHE	0	-0.042	-0.022	34.739	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	107	THR	0	0.011	-0.011	39.879	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	108	ASN	0	-0.001	0.013	40.426	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	109	PHE	0	0.011	-0.012	36.063	0.013	0.013	0.000	0.000	0.000	0.000
78	A	110	ALA	0	0.043	0.021	36.967	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	111	MET	0	-0.013	0.005	36.040	0.010	0.010	0.000	0.000	0.000	0.000
80	A	112	GLU	-1	-0.847	-0.928	31.718	0.189	0.189	0.000	0.000	0.000	0.000
81	A	113	GLU	-1	-0.786	-0.891	35.669	0.121	0.121	0.000	0.000	0.000	0.000
82	A	114	ASP	-1	-0.845	-0.933	39.032	0.111	0.111	0.000	0.000	0.000	0.000
83	A	115	TRP	0	0.037	0.005	41.853	0.000	0.000	0.000	0.000	0.000	0.000
84	A	116	GLY	0	0.030	0.008	44.186	0.000	0.000	0.000	0.000	0.000	0.000
85	A	117	ASN	0	-0.082	-0.056	42.889	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	118	GLY	0	0.004	-0.002	44.169	0.001	0.001	0.000	0.000	0.000	0.000
87	A	119	LEU	0	-0.034	-0.003	44.758	0.000	0.000	0.000	0.000	0.000	0.000
88	A	120	LYS	1	0.919	0.973	48.300	-0.082	-0.082	0.000	0.000	0.000	0.000
89	A	121	LEU	0	0.010	0.008	42.688	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	122	ASN	0	0.044	0.025	46.778	0.004	0.004	0.000	0.000	0.000	0.000
91	A	123	GLU	-1	-0.900	-0.956	47.802	0.077	0.077	0.000	0.000	0.000	0.000
92	A	124	TYR	0	0.018	0.017	47.651	0.000	0.000	0.000	0.000	0.000	0.000
93	A	125	ILE	0	-0.044	-0.026	45.051	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	126	GLN	0	-0.067	-0.024	48.609	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	127	THR	0	-0.054	-0.038	51.754	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	128	GLY	0	-0.004	0.000	52.436	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	129	LYS	1	0.919	0.979	53.469	-0.072	-0.072	0.000	0.000	0.000	0.000
98	A	130	GLY	0	-0.002	-0.010	52.439	0.002	0.002	0.000	0.000	0.000	0.000
99	A	131	ASN	0	0.001	-0.013	50.627	0.002	0.002	0.000	0.000	0.000	0.000
100	A	132	PRO	0	0.056	0.022	45.528	0.000	0.000	0.000	0.000	0.000	0.000
101	A	133	ARG	1	0.881	0.941	45.049	-0.085	-0.085	0.000	0.000	0.000	0.000
102	A	134	GLU	-1	-0.918	-0.956	45.612	0.077	0.077	0.000	0.000	0.000	0.000
103	A	135	PHE	0	-0.018	-0.021	45.738	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	136	LEU	0	-0.013	0.016	40.181	0.003	0.003	0.000	0.000	0.000	0.000
105	A	137	LYS	1	0.885	0.939	39.825	-0.101	-0.101	0.000	0.000	0.000	0.000
106	A	138	LEU	0	0.038	-0.001	39.245	0.006	0.006	0.000	0.000	0.000	0.000
107	A	139	LEU	0	-0.017	0.003	33.251	0.005	0.005	0.000	0.000	0.000	0.000
108	A	140	TYR	0	0.017	-0.025	32.299	0.008	0.008	0.000	0.000	0.000	0.000
109	A	141	PRO	0	-0.069	0.000	37.756	0.002	0.002	0.000	0.000	0.000	0.000
110	A	142	THR	0	-0.035	-0.024	36.244	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	143	ASP	-1	-0.838	-0.938	39.516	0.116	0.116	0.000	0.000	0.000	0.000
112	A	144	GLU	-1	-0.801	-0.865	35.022	0.158	0.158	0.000	0.000	0.000	0.000
113	A	145	ILE	0	-0.011	-0.001	35.073	0.004	0.004	0.000	0.000	0.000	0.000
114	A	146	ILE	0	-0.020	-0.020	38.535	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	147	ALA	0	0.051	0.042	40.431	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	148	MET	0	-0.049	-0.016	36.916	0.004	0.004	0.000	0.000	0.000	0.000
117	A	149	ILE	0	-0.014	-0.019	40.721	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	150	GLU	-1	-0.942	-0.976	43.315	0.105	0.105	0.000	0.000	0.000	0.000
119	A	151	TRP	0	0.054	0.030	40.978	0.001	0.001	0.000	0.000	0.000	0.000
120	A	152	MET	0	-0.050	-0.031	39.493	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	153	LYS	1	0.924	0.978	44.902	-0.099	-0.099	0.000	0.000	0.000	0.000
122	A	154	ASP	-1	-0.914	-0.958	47.682	0.105	0.105	0.000	0.000	0.000	0.000
123	A	155	TYR	0	-0.066	-0.036	45.663	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	156	ASN	0	0.022	-0.002	47.605	0.001	0.001	0.000	0.000	0.000	0.000
125	A	157	ALA	0	-0.021	-0.001	49.981	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	158	ASP	-1	-0.858	-0.912	51.224	0.097	0.097	0.000	0.000	0.000	0.000
127	A	159	PRO	0	-0.023	-0.013	53.032	0.002	0.002	0.000	0.000	0.000	0.000
128	A	160	SER	0	-0.025	-0.009	52.305	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	161	ASN	0	-0.075	-0.029	49.039	0.004	0.004	0.000	0.000	0.000	0.000
130	A	162	LYS	1	0.998	0.981	51.335	-0.101	-0.101	0.000	0.000	0.000	0.000
131	A	163	LYS	1	0.862	0.927	48.045	-0.110	-0.110	0.000	0.000	0.000	0.000
132	A	164	LYS	1	0.915	0.965	48.176	-0.094	-0.094	0.000	0.000	0.000	0.000
133	A	165	ILE	0	-0.010	0.001	42.773	0.003	0.003	0.000	0.000	0.000	0.000
134	A	166	GLN	0	-0.001	0.003	44.367	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	167	PHE	0	0.030	0.000	40.635	0.009	0.009	0.000	0.000	0.000	0.000
136	A	168	ILE	0	-0.009	-0.014	41.136	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	169	GLY	0	-0.008	0.003	40.595	0.008	0.008	0.000	0.000	0.000	0.000
138	A	170	LEU	0	-0.011	-0.018	35.575	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	171	ASP	-1	-0.801	-0.871	36.502	0.135	0.135	0.000	0.000	0.000	0.000
140	A	172	LEU	0	-0.027	-0.015	39.092	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	173	LYS	1	0.939	0.966	36.105	-0.132	-0.132	0.000	0.000	0.000	0.000
142	A	174	ALA	0	0.006	-0.004	40.926	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	175	LEU	0	-0.055	0.000	44.673	0.004	0.004	0.000	0.000	0.000	0.000
144	A	176	ASP	-1	-0.784	-0.888	47.756	0.077	0.077	0.000	0.000	0.000	0.000
145	A	177	GLN	0	0.053	0.001	50.088	0.000	0.000	0.000	0.000	0.000	0.000
146	A	178	GLY	0	-0.039	-0.020	52.642	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	179	SER	0	-0.005	-0.021	49.311	0.002	0.002	0.000	0.000	0.000	0.000
148	A	180	PHE	0	0.032	0.010	51.617	0.000	0.000	0.000	0.000	0.000	0.000
149	A	181	ASN	0	0.039	0.022	54.560	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	182	LYS	1	0.962	1.009	52.608	-0.080	-0.080	0.000	0.000	0.000	0.000
151	A	183	VAL	0	-0.046	-0.020	53.713	0.000	0.000	0.000	0.000	0.000	0.000
152	A	184	ILE	0	0.006	0.002	56.288	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	185	ASP	-1	-0.867	-0.925	59.173	0.057	0.057	0.000	0.000	0.000	0.000
154	A	186	TYR	0	0.000	-0.001	58.286	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	187	VAL	0	-0.010	-0.004	59.623	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	188	ARG	1	0.878	0.929	62.100	-0.053	-0.053	0.000	0.000	0.000	0.000
157	A	189	LEU	0	-0.057	-0.013	63.024	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	190	HIS	0	-0.012	-0.018	61.949	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	191	ARG	1	0.823	0.927	60.019	-0.057	-0.057	0.000	0.000	0.000	0.000
160	A	192	PRO	0	0.077	0.025	65.055	0.000	0.000	0.000	0.000	0.000	0.000
161	A	193	ASP	-1	-0.905	-0.950	67.744	0.040	0.040	0.000	0.000	0.000	0.000
162	A	194	LEU	0	-0.016	-0.011	62.295	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	195	LEU	0	-0.034	-0.002	63.782	0.001	0.001	0.000	0.000	0.000	0.000
164	A	196	ALA	0	0.044	0.019	64.350	0.000	0.000	0.000	0.000	0.000	0.000
165	A	197	GLU	-1	-0.872	-0.943	62.110	0.044	0.044	0.000	0.000	0.000	0.000
166	A	198	VAL	0	-0.022	-0.014	58.686	0.001	0.001	0.000	0.000	0.000	0.000
167	A	199	GLU	-1	-0.921	-0.982	59.968	0.047	0.047	0.000	0.000	0.000	0.000
168	A	200	GLU	-1	-0.981	-0.972	61.345	0.038	0.038	0.000	0.000	0.000	0.000
169	A	201	ASN	0	-0.046	-0.030	57.758	0.000	0.000	0.000	0.000	0.000	0.000
170	A	202	TYR	0	0.047	-0.005	54.106	0.002	0.002	0.000	0.000	0.000	0.000
171	A	203	LYS	1	0.982	1.010	57.050	-0.037	-0.037	0.000	0.000	0.000	0.000
172	A	204	GLU	-1	-0.940	-0.974	57.900	0.040	0.040	0.000	0.000	0.000	0.000
173	A	205	LEU	0	0.003	0.005	50.856	0.001	0.001	0.000	0.000	0.000	0.000
174	A	206	SER	0	-0.050	-0.033	53.098	0.002	0.002	0.000	0.000	0.000	0.000
175	A	207	SER	0	0.000	0.006	54.086	0.001	0.001	0.000	0.000	0.000	0.000
176	A	208	PHE	0	-0.039	-0.017	51.084	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	209	THR	0	-0.012	-0.022	48.359	0.001	0.001	0.000	0.000	0.000	0.000
178	A	210	GLY	0	0.033	0.032	47.563	0.005	0.005	0.000	0.000	0.000	0.000
179	A	211	SER	0	-0.024	-0.025	43.779	0.004	0.004	0.000	0.000	0.000	0.000
180	A	212	ILE	0	0.040	0.021	39.833	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	213	GLN	0	-0.028	-0.014	42.559	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	214	GLU	-1	-0.925	-0.967	43.790	0.055	0.055	0.000	0.000	0.000	0.000
183	A	215	TYR	0	0.066	0.038	45.832	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	216	MET	0	-0.031	-0.028	40.357	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	217	LYS	1	0.908	0.966	45.571	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	218	LEU	0	-0.019	0.017	48.436	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	219	THR	0	0.031	0.008	49.572	0.000	0.000	0.000	0.000	0.000	0.000
188	A	220	PRO	0	0.084	0.020	49.228	0.002	0.002	0.000	0.000	0.000	0.000
189	A	221	LYS	1	0.988	0.999	50.829	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	222	LEU	0	-0.034	-0.021	53.433	0.000	0.000	0.000	0.000	0.000	0.000
191	A	223	LYS	1	0.921	0.987	45.471	-0.048	-0.048	0.000	0.000	0.000	0.000
192	A	224	GLU	-1	-0.878	-0.944	49.493	0.047	0.047	0.000	0.000	0.000	0.000
193	A	225	LYS	1	0.918	0.966	52.089	-0.036	-0.036	0.000	0.000	0.000	0.000
194	A	226	PHE	0	0.020	-0.007	51.860	0.001	0.001	0.000	0.000	0.000	0.000
195	A	227	LYS	1	0.992	1.011	47.613	-0.057	-0.057	0.000	0.000	0.000	0.000
196	A	228	ALA	0	-0.033	-0.008	51.058	0.002	0.002	0.000	0.000	0.000	0.000
197	A	229	ASN	0	-0.026	-0.025	54.180	0.000	0.000	0.000	0.000	0.000	0.000
198	A	230	ALA	0	0.000	0.001	51.162	0.001	0.001	0.000	0.000	0.000	0.000
199	A	231	GLU	-1	-0.893	-0.946	51.411	0.061	0.061	0.000	0.000	0.000	0.000
200	A	232	ARG	1	0.826	0.908	52.753	-0.045	-0.045	0.000	0.000	0.000	0.000
201	A	233	VAL	0	0.026	0.000	55.323	0.000	0.000	0.000	0.000	0.000	0.000
202	A	234	ALA	0	0.004	0.009	51.717	0.001	0.001	0.000	0.000	0.000	0.000
203	A	235	ARG	1	0.858	0.928	51.728	-0.060	-0.060	0.000	0.000	0.000	0.000
204	A	236	LEU	0	-0.006	0.011	55.681	0.001	0.001	0.000	0.000	0.000	0.000
205	A	237	LEU	0	-0.022	-0.005	55.520	0.000	0.000	0.000	0.000	0.000	0.000
206	A	238	LYS	1	0.883	0.945	50.723	-0.069	-0.069	0.000	0.000	0.000	0.000
207	A	239	ASP	-1	-0.908	-0.947	55.168	0.065	0.065	0.000	0.000	0.000	0.000
208	A	240	GLU	-1	-0.936	-0.968	55.153	0.064	0.064	0.000	0.000	0.000	0.000
209	A	252	GLU	-1	-0.925	-0.968	56.272	0.066	0.066	0.000	0.000	0.000	0.000
210	A	253	TYR	0	0.046	0.002	55.245	0.003	0.003	0.000	0.000	0.000	0.000
211	A	254	ILE	0	0.016	0.020	50.347	0.001	0.001	0.000	0.000	0.000	0.000
212	A	255	TRP	0	0.024	-0.006	45.924	0.002	0.002	0.000	0.000	0.000	0.000
213	A	256	ALA	0	0.019	0.042	51.470	0.001	0.001	0.000	0.000	0.000	0.000
214	A	257	LYS	1	0.959	0.990	50.956	-0.079	-0.079	0.000	0.000	0.000	0.000
215	A	258	ALA	0	-0.020	-0.008	47.468	0.000	0.000	0.000	0.000	0.000	0.000
216	A	259	THR	0	0.013	-0.013	48.047	0.003	0.003	0.000	0.000	0.000	0.000
217	A	260	ALA	0	0.023	0.015	49.607	0.000	0.000	0.000	0.000	0.000	0.000
218	A	261	SER	0	-0.014	-0.010	47.145	0.000	0.000	0.000	0.000	0.000	0.000
219	A	262	ALA	0	-0.028	-0.003	45.376	0.001	0.001	0.000	0.000	0.000	0.000
220	A	263	ILE	0	0.007	-0.003	45.982	0.000	0.000	0.000	0.000	0.000	0.000
221	A	264	GLU	-1	-0.892	-0.945	47.926	0.071	0.071	0.000	0.000	0.000	0.000
222	A	265	LYS	1	0.911	0.969	42.017	-0.103	-0.103	0.000	0.000	0.000	0.000
223	A	266	PHE	0	0.003	-0.002	43.657	0.000	0.000	0.000	0.000	0.000	0.000
224	A	267	THR	0	-0.040	-0.026	44.595	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	268	THR	0	-0.012	-0.013	43.432	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	269	MET	0	-0.056	-0.027	39.174	0.003	0.003	0.000	0.000	0.000	0.000
227	A	270	LEU	0	-0.032	-0.025	40.968	0.000	0.000	0.000	0.000	0.000	0.000
228	A	271	LEU	0	-0.004	0.026	43.158	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	272	PRO	0	-0.044	-0.020	40.561	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	273	ASN	0	-0.019	-0.022	42.052	0.000	0.000	0.000	0.000	0.000	0.000
231	A	274	ASP	-1	-0.835	-0.914	37.017	0.061	0.061	0.000	0.000	0.000	0.000
232	A	275	TYR	0	-0.008	-0.017	30.369	0.000	0.000	0.000	0.000	0.000	0.000
233	A	276	PRO	0	-0.005	-0.009	31.605	0.009	0.009	0.000	0.000	0.000	0.000
234	A	277	SER	0	0.007	-0.006	33.163	0.011	0.011	0.000	0.000	0.000	0.000
235	A	278	ILE	0	-0.003	0.014	36.120	0.006	0.006	0.000	0.000	0.000	0.000
236	A	279	ILE	0	-0.011	0.002	30.496	0.007	0.007	0.000	0.000	0.000	0.000
237	A	280	LYS	1	0.921	0.970	31.783	-0.116	-0.116	0.000	0.000	0.000	0.000
238	A	281	LEU	0	-0.001	0.015	33.750	0.007	0.007	0.000	0.000	0.000	0.000
239	A	282	HIS	1	0.812	0.867	33.621	-0.137	-0.137	0.000	0.000	0.000	0.000
240	A	283	GLU	-1	-0.781	-0.858	30.521	0.191	0.191	0.000	0.000	0.000	0.000
241	A	284	GLN	0	-0.002	0.004	33.531	0.009	0.009	0.000	0.000	0.000	0.000
242	A	285	TYR	0	0.043	-0.004	35.733	0.000	0.000	0.000	0.000	0.000	0.000
243	A	286	LEU	0	-0.045	0.006	32.939	0.001	0.001	0.000	0.000	0.000	0.000
244	A	287	ALA	0	0.018	0.003	33.740	0.003	0.003	0.000	0.000	0.000	0.000
245	A	288	ASP	-1	-0.825	-0.915	35.527	0.126	0.126	0.000	0.000	0.000	0.000
246	A	289	HIS	0	-0.069	-0.049	39.178	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	290	ALA	0	0.008	0.000	36.250	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	291	MET	0	0.005	0.008	36.973	0.003	0.003	0.000	0.000	0.000	0.000
249	A	292	TRP	0	0.049	0.033	39.391	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	293	ALA	0	0.014	0.006	40.941	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	294	GLN	0	-0.032	-0.004	39.673	0.001	0.001	0.000	0.000	0.000	0.000
252	A	295	GLU	-1	-0.994	-1.004	41.907	0.112	0.112	0.000	0.000	0.000	0.000
253	A	296	THR	0	-0.045	-0.015	44.471	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	297	PHE	0	-0.052	-0.034	45.251	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	298	GLY	0	-0.022	0.013	44.682	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	299	GLY	0	-0.040	-0.020	43.540	0.003	0.003	0.000	0.000	0.000	0.000
257	A	300	LYS	1	0.886	0.942	37.685	-0.184	-0.184	0.000	0.000	0.000	0.000
258	A	301	THR	0	0.039	0.004	36.715	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	302	MET	0	-0.053	-0.013	34.536	0.016	0.016	0.000	0.000	0.000	0.000
260	A	303	VAL	0	0.031	0.016	32.060	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	304	TRP	0	0.005	0.003	31.701	0.025	0.025	0.000	0.000	0.000	0.000
262	A	305	ALA	0	0.021	-0.005	30.398	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	306	HIS	0	-0.020	-0.007	23.915	0.022	0.022	0.000	0.000	0.000	0.000
264	A	307	ASN	0	0.012	-0.013	21.523	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	308	ILE	0	-0.015	-0.017	22.578	0.015	0.015	0.000	0.000	0.000	0.000
266	A	309	HIS	1	0.829	0.900	24.914	-0.203	-0.203	0.000	0.000	0.000	0.000
267	A	310	ILE	0	-0.008	0.015	24.631	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	311	ALA	0	-0.008	0.003	21.989	0.010	0.010	0.000	0.000	0.000	0.000
269	A	312	LYS	1	0.798	0.900	20.348	-0.573	-0.573	0.000	0.000	0.000	0.000
270	A	313	GLY	0	0.018	0.010	21.207	-0.026	-0.026	0.000	0.000	0.000	0.000
271	A	314	ILE	0	0.005	0.014	20.446	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	315	ILE	0	-0.059	-0.023	18.239	0.036	0.036	0.000	0.000	0.000	0.000
273	A	316	ASP	-1	-0.792	-0.893	19.347	0.195	0.195	0.000	0.000	0.000	0.000
274	A	317	GLU	-1	-0.910	-0.966	21.093	0.145	0.145	0.000	0.000	0.000	0.000
275	A	318	LYS	1	0.945	0.963	23.185	-0.074	-0.074	0.000	0.000	0.000	0.000
276	A	319	LEU	0	-0.034	0.004	25.475	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	320	TYR	0	-0.008	-0.018	25.900	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	321	PRO	0	0.008	0.020	25.619	0.020	0.020	0.000	0.000	0.000	0.000
279	A	322	TYR	0	0.044	-0.001	26.641	0.000	0.000	0.000	0.000	0.000	0.000
280	A	323	VAL	0	-0.024	-0.023	25.360	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	324	ALA	0	0.015	-0.007	28.507	0.001	0.001	0.000	0.000	0.000	0.000
282	A	325	GLY	0	0.004	0.000	27.371	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	326	GLN	0	0.062	0.045	25.758	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	327	PHE	0	0.006	0.005	27.549	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	328	LEU	0	-0.021	-0.004	30.524	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	329	LYS	1	0.891	0.949	25.228	-0.336	-0.336	0.000	0.000	0.000	0.000
287	A	330	GLU	-1	-0.971	-0.978	28.690	0.188	0.188	0.000	0.000	0.000	0.000
288	A	331	ARG	1	0.798	0.875	30.539	-0.157	-0.157	0.000	0.000	0.000	0.000
289	A	332	LEU	0	-0.026	-0.014	32.563	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	333	ASP	-1	-0.851	-0.914	29.297	0.254	0.254	0.000	0.000	0.000	0.000
291	A	334	ASN	0	-0.050	-0.041	28.383	0.038	0.038	0.000	0.000	0.000	0.000
292	A	335	ASN	0	-0.026	-0.012	30.559	0.010	0.010	0.000	0.000	0.000	0.000
293	A	336	TYR	0	-0.032	-0.040	27.750	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	337	VAL	0	-0.013	0.004	26.690	0.023	0.023	0.000	0.000	0.000	0.000
295	A	338	THR	0	-0.018	-0.008	24.106	0.002	0.002	0.000	0.000	0.000	0.000
296	A	339	ILE	0	-0.014	-0.020	24.294	0.042	0.042	0.000	0.000	0.000	0.000
297	A	340	GLY	0	0.024	0.013	21.847	-0.031	-0.031	0.000	0.000	0.000	0.000
298	A	341	SER	0	-0.052	0.005	22.832	0.008	0.008	0.000	0.000	0.000	0.000
299	A	342	THR	0	0.016	-0.012	17.561	0.020	0.020	0.000	0.000	0.000	0.000
300	A	343	THR	0	-0.001	-0.004	20.104	-0.029	-0.029	0.000	0.000	0.000	0.000
301	A	344	THR	0	-0.048	-0.045	16.944	0.047	0.047	0.000	0.000	0.000	0.000
302	A	345	GLU	-1	-0.948	-0.978	18.976	0.283	0.283	0.000	0.000	0.000	0.000
303	A	346	GLY	0	0.051	0.023	21.601	0.002	0.002	0.000	0.000	0.000	0.000
304	A	347	ASN	0	0.044	0.039	25.310	0.004	0.004	0.000	0.000	0.000	0.000
305	A	348	PHE	0	-0.020	-0.025	25.305	0.014	0.014	0.000	0.000	0.000	0.000
306	A	349	THR	0	-0.001	-0.005	29.423	-0.013	-0.013	0.000	0.000	0.000	0.000
307	A	350	LEU	0	-0.027	-0.004	29.991	0.014	0.014	0.000	0.000	0.000	0.000
308	A	351	TYR	0	-0.007	-0.014	32.512	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	352	SER	0	-0.022	-0.010	33.766	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	353	GLU	-1	-0.784	-0.914	30.802	0.114	0.114	0.000	0.000	0.000	0.000
311	A	354	TYR	0	-0.008	0.039	27.773	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	355	ASN	0	0.003	-0.016	30.547	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	356	PRO	0	-0.034	-0.017	32.101	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	357	SER	0	0.038	-0.005	35.790	0.005	0.005	0.000	0.000	0.000	0.000
315	A	358	THR	0	0.000	-0.002	37.412	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	359	GLY	0	0.015	0.019	38.944	0.006	0.006	0.000	0.000	0.000	0.000
317	A	360	GLY	0	0.020	0.011	39.310	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	361	LYS	1	0.911	0.946	39.637	-0.064	-0.064	0.000	0.000	0.000	0.000
319	A	362	ILE	0	-0.009	-0.006	36.406	0.002	0.002	0.000	0.000	0.000	0.000
320	A	363	THR	0	0.021	0.017	33.892	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	364	THR	0	-0.085	-0.066	31.434	0.010	0.010	0.000	0.000	0.000	0.000
322	A	365	ASP	-1	-0.806	-0.878	27.549	0.125	0.125	0.000	0.000	0.000	0.000
323	A	366	THR	0	-0.065	-0.057	24.333	0.008	0.008	0.000	0.000	0.000	0.000
324	A	367	ILE	0	-0.059	-0.024	20.294	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	368	PRO	0	0.031	0.027	19.819	0.004	0.004	0.000	0.000	0.000	0.000
326	A	369	GLN	0	-0.011	-0.009	15.697	0.055	0.055	0.000	0.000	0.000	0.000
327	A	370	ASP	-1	-0.776	-0.887	11.771	0.416	0.416	0.000	0.000	0.000	0.000
328	A	371	VAL	0	-0.031	-0.024	9.466	0.133	0.133	0.000	0.000	0.000	0.000
329	A	372	LYS	1	0.906	0.949	3.305	-1.190	-0.784	0.026	-0.157	-0.275	0.001
330	A	373	SER	0	0.009	0.013	8.324	0.418	0.418	0.000	0.000	0.000	0.000
331	A	374	PHE	0	-0.015	-0.018	9.974	0.145	0.145	0.000	0.000	0.000	0.000
332	A	375	ASN	0	0.069	0.016	11.798	0.038	0.038	0.000	0.000	0.000	0.000
333	A	376	TYR	0	0.078	0.051	12.424	-0.064	-0.064	0.000	0.000	0.000	0.000
334	A	377	THR	0	-0.084	-0.032	9.188	0.060	0.060	0.000	0.000	0.000	0.000
335	A	378	LEU	0	0.008	-0.005	11.481	-0.036	-0.036	0.000	0.000	0.000	0.000
336	A	379	GLY	0	-0.006	0.010	14.801	-0.086	-0.086	0.000	0.000	0.000	0.000
337	A	380	LYS	1	0.875	0.939	12.020	-0.574	-0.574	0.000	0.000	0.000	0.000
338	A	381	VAL	0	0.033	0.030	14.980	-0.043	-0.043	0.000	0.000	0.000	0.000
339	A	382	PRO	0	-0.053	-0.009	16.836	-0.057	-0.057	0.000	0.000	0.000	0.000
340	A	383	TYR	0	-0.011	-0.007	20.237	-0.058	-0.058	0.000	0.000	0.000	0.000
341	A	384	LYS	1	0.938	0.960	21.321	-0.247	-0.247	0.000	0.000	0.000	0.000
342	A	385	MET	0	0.032	0.021	23.403	0.002	0.002	0.000	0.000	0.000	0.000
343	A	386	PHE	0	-0.048	-0.015	17.368	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	387	LEU	0	0.046	0.041	22.694	0.015	0.015	0.000	0.000	0.000	0.000
345	A	388	LEU	0	0.001	-0.009	16.011	0.025	0.025	0.000	0.000	0.000	0.000
346	A	389	ASP	-1	-0.730	-0.858	20.673	0.514	0.514	0.000	0.000	0.000	0.000
347	A	390	ASN	0	-0.008	-0.039	16.904	0.107	0.107	0.000	0.000	0.000	0.000
348	A	391	ARG	1	0.802	0.884	17.998	-0.373	-0.373	0.000	0.000	0.000	0.000
349	A	392	HIS	0	-0.061	-0.022	20.643	-0.025	-0.025	0.000	0.000	0.000	0.000
350	A	393	LEU	0	-0.035	0.011	15.172	0.004	0.004	0.000	0.000	0.000	0.000
351	A	394	LYS	1	0.976	0.986	16.868	-0.599	-0.599	0.000	0.000	0.000	0.000
352	A	395	GLY	0	0.024	0.009	14.589	0.068	0.068	0.000	0.000	0.000	0.000
353	A	396	GLN	0	0.001	-0.024	9.167	0.543	0.543	0.000	0.000	0.000	0.000
354	A	397	ALA	0	0.012	0.005	10.137	0.505	0.505	0.000	0.000	0.000	0.000
355	A	398	GLU	-1	-0.855	-0.925	12.326	1.085	1.085	0.000	0.000	0.000	0.000
356	A	399	LYS	1	0.945	0.964	5.564	-4.108	-4.108	0.000	0.000	0.000	0.000
357	A	400	TRP	0	-0.085	-0.040	7.216	0.396	0.396	0.000	0.000	0.000	0.000
358	A	401	VAL	0	0.034	0.023	9.000	0.042	0.042	0.000	0.000	0.000	0.000
359	A	402	LYS	1	0.950	0.987	11.485	-1.163	-1.163	0.000	0.000	0.000	0.000
360	A	403	ALA	0	-0.067	-0.005	6.552	-0.022	-0.022	0.000	0.000	0.000	0.000
361	A	404	LYS	1	0.971	0.989	8.013	-0.903	-0.903	0.000	0.000	0.000	0.000
362	A	405	ARG	1	0.854	0.919	3.151	-8.535	-7.553	0.156	-0.450	-0.688	0.000
363	A	406	PRO	0	0.052	0.033	8.790	-0.128	-0.128	0.000	0.000	0.000	0.000
364	A	407	LEU	0	-0.017	-0.010	11.827	0.157	0.157	0.000	0.000	0.000	0.000
365	A	408	LEU	0	0.007	0.012	14.746	-0.083	-0.083	0.000	0.000	0.000	0.000
366	A	409	SER	0	-0.072	-0.043	17.794	0.017	0.017	0.000	0.000	0.000	0.000
367	A	410	ILE	0	0.055	0.039	21.116	-0.025	-0.025	0.000	0.000	0.000	0.000
368	A	411	GLY	0	0.038	0.028	24.361	0.006	0.006	0.000	0.000	0.000	0.000
369	A	412	GLY	0	0.016	-0.013	27.697	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	413	GLN	0	-0.029	-0.016	29.932	-0.015	-0.015	0.000	0.000	0.000	0.000
371	A	414	ILE	0	0.033	0.020	25.559	0.013	0.013	0.000	0.000	0.000	0.000
372	A	415	LEU	0	0.030	0.065	28.585	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	416	PRO	0	-0.039	-0.056	29.759	-0.008	-0.008	0.000	0.000	0.000	0.000
374	A	417	ASN	0	-0.062	-0.048	23.925	0.014	0.014	0.000	0.000	0.000	0.000
375	A	418	SER	0	-0.031	-0.009	22.817	-0.022	-0.022	0.000	0.000	0.000	0.000
376	A	419	SER	0	-0.023	-0.019	19.503	0.012	0.012	0.000	0.000	0.000	0.000
377	A	420	VAL	0	0.032	0.027	19.796	0.024	0.024	0.000	0.000	0.000	0.000
378	A	421	TYR	0	-0.049	-0.059	14.955	0.089	0.089	0.000	0.000	0.000	0.000
379	A	422	PHE	0	0.010	-0.001	16.116	-0.044	-0.044	0.000	0.000	0.000	0.000
380	A	423	ASP	-1	-0.934	-0.962	10.554	0.812	0.812	0.000	0.000	0.000	0.000
381	A	424	THR	0	0.081	0.044	12.349	-0.063	-0.063	0.000	0.000	0.000	0.000
382	A	425	SER	0	-0.031	-0.011	11.800	0.200	0.200	0.000	0.000	0.000	0.000
383	A	426	LEU	0	0.013	0.001	12.713	-0.153	-0.153	0.000	0.000	0.000	0.000
384	A	427	LEU	0	0.007	-0.005	14.543	-0.125	-0.125	0.000	0.000	0.000	0.000
385	A	428	GLU	-1	-0.924	-0.967	15.603	0.525	0.525	0.000	0.000	0.000	0.000
386	A	429	GLN	0	0.041	0.024	17.262	-0.134	-0.134	0.000	0.000	0.000	0.000
387	A	430	PHE	0	0.002	-0.013	18.549	-0.065	-0.065	0.000	0.000	0.000	0.000
388	A	431	ASP	-1	-0.798	-0.888	19.534	0.527	0.527	0.000	0.000	0.000	0.000
389	A	432	ILE	0	-0.012	-0.014	21.187	0.048	0.048	0.000	0.000	0.000	0.000
390	A	433	ILE	0	-0.016	0.015	17.307	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	434	PHE	0	0.011	-0.003	21.442	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	435	HIS	0	-0.003	0.024	18.034	0.012	0.012	0.000	0.000	0.000	0.000
393	A	436	ILE	0	0.029	0.008	21.479	-0.029	-0.029	0.000	0.000	0.000	0.000
394	A	437	ARG	1	0.884	0.945	19.655	-0.429	-0.429	0.000	0.000	0.000	0.000
395	A	438	LYS	1	0.934	0.958	21.553	-0.237	-0.237	0.000	0.000	0.000	0.000
396	A	439	THR	0	-0.012	-0.001	24.349	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	440	SER	0	-0.040	-0.033	26.736	-0.013	-0.013	0.000	0.000	0.000	0.000
398	A	441	PRO	0	0.047	0.020	29.816	0.009	0.009	0.000	0.000	0.000	0.000
399	A	442	SER	0	-0.044	0.011	32.244	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	443	HIS	1	0.909	0.916	34.435	-0.151	-0.151	0.000	0.000	0.000	0.000
401	A	444	ILE	0	-0.012	0.006	37.464	0.000	0.000	0.000	0.000	0.000	0.000
402	A	445	LYS	1	1.012	1.028	40.275	-0.108	-0.108	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:SER)