FMO DATABASE

FMODB ID: GQK31

Calculation Name: 2HA9-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HA9

Chain ID: A

ChEMBL ID:

UniProt ID: Q97ST4

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	430
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7008747.310518
FMO2-HF: Nuclear repulsion	6850127.703414
FMO2-HF: Total energy	-158619.607104
FMO2-MP2: Total energy	-159075.012703

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:0:ALA )

Summations of interaction energy for fragment #1(A:0:ALA )

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.
1.653	-3.244	29.498	-10.846	-13.751	-0.021

Interaction energy analysis for fragmet #1(A:0:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.020

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	2	ASP	-1	-0.858	-0.922	3.863	-0.894	0.373	-0.011	-0.528	-0.728	0.001
4	A	3	ILE	0	0.017	-0.010	4.096	-1.179	-1.193	0.000	-0.060	0.074	0.000
5	A	4	ARG	1	0.917	0.960	5.778	0.364	0.364	0.000	0.000	0.000	0.000
6	A	5	GLN	0	0.083	0.053	2.180	-0.383	-0.491	2.378	-1.037	-1.232	-0.001
7	A	6	VAL	0	-0.015	-0.003	1.992	-2.413	-1.658	4.753	-2.260	-3.247	-0.006
8	A	7	THR	0	-0.023	-0.007	3.134	1.561	1.288	0.069	0.550	-0.346	0.000
9	A	8	GLU	-1	-0.947	-0.992	5.499	-0.910	-0.910	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.069	-0.037	2.687	-0.959	0.275	1.030	-0.865	-1.399	-0.007
11	A	10	ILE	0	0.032	0.001	5.004	0.210	0.268	0.000	-0.008	-0.049	0.000
12	A	11	ALA	0	-0.001	0.009	7.632	0.155	0.155	0.000	0.000	0.000	0.000
13	A	12	MET	0	-0.046	-0.018	6.806	0.116	0.116	0.000	0.000	0.000	0.000
14	A	13	ILE	0	-0.072	-0.028	8.309	0.065	0.065	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.964	-0.978	10.728	-0.153	-0.153	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.962	-0.964	13.430	-0.237	-0.237	0.000	0.000	0.000	0.000
17	A	16	GLN	0	-0.134	-0.066	13.574	0.015	0.015	0.000	0.000	0.000	0.000
18	A	17	ASN	0	0.088	0.045	14.236	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.022	-0.022	11.684	0.000	0.000	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.722	-0.888	13.754	0.042	0.042	0.000	0.000	0.000	0.000
21	A	20	ILE	0	0.026	0.034	9.669	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.785	0.914	13.601	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	22	THR	0	0.023	0.000	15.402	0.006	0.006	0.000	0.000	0.000	0.000
24	A	23	ILE	0	0.064	0.047	12.136	0.016	0.016	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.059	-0.040	14.891	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	25	MET	0	0.021	0.026	15.955	0.020	0.020	0.000	0.000	0.000	0.000
27	A	26	GLY	0	-0.025	-0.004	17.649	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	27	ILE	0	0.013	-0.005	19.581	0.017	0.017	0.000	0.000	0.000	0.000
29	A	28	SER	0	0.012	0.010	22.550	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	29	LEU	0	0.035	-0.011	25.051	0.003	0.003	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.037	0.013	28.091	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.860	-0.903	28.771	0.119	0.119	0.000	0.000	0.000	0.000
33	A	32	CYS	0	-0.097	-0.045	30.601	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	33	ILE	0	0.009	0.009	32.962	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.908	-0.985	35.566	0.063	0.063	0.000	0.000	0.000	0.000
36	A	35	PRO	0	-0.013	0.015	39.199	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	36	ASP	-1	-0.869	-0.942	42.321	0.051	0.051	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.087	0.038	39.593	0.003	0.003	0.000	0.000	0.000	0.000
39	A	38	ASN	0	-0.018	-0.031	39.514	0.005	0.005	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.899	0.966	39.984	-0.061	-0.061	0.000	0.000	0.000	0.000
41	A	40	ALA	0	0.011	0.018	36.245	0.005	0.005	0.000	0.000	0.000	0.000
42	A	41	ALA	0	-0.016	-0.012	35.167	0.006	0.006	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.916	-0.959	35.055	0.087	0.087	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.865	0.937	33.759	-0.070	-0.070	0.000	0.000	0.000	0.000
45	A	44	ILE	0	0.051	0.016	30.225	0.008	0.008	0.000	0.000	0.000	0.000
46	A	45	TYR	0	-0.024	0.000	30.157	0.008	0.008	0.000	0.000	0.000	0.000
47	A	46	GLN	0	0.000	0.010	30.448	0.015	0.015	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.767	0.872	25.273	-0.136	-0.136	0.000	0.000	0.000	0.000
49	A	48	ILE	0	0.001	-0.006	25.134	0.017	0.017	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.025	-0.030	25.239	0.015	0.015	0.000	0.000	0.000	0.000
51	A	50	THR	0	-0.019	-0.013	25.640	0.007	0.007	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.892	0.955	22.036	-0.181	-0.181	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.053	0.009	20.982	0.031	0.031	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.052	-0.014	22.046	0.001	0.001	0.000	0.000	0.000	0.000
55	A	54	ASN	0	0.019	0.002	18.978	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.033	0.005	16.254	0.023	0.023	0.000	0.000	0.000	0.000
57	A	56	VAL	0	0.021	-0.001	17.274	0.022	0.022	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.030	0.021	18.512	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	58	VAL	0	0.026	0.008	13.221	0.006	0.006	0.000	0.000	0.000	0.000
60	A	59	GLY	0	-0.024	-0.017	13.915	0.041	0.041	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.896	-0.954	14.645	0.162	0.162	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.967	-0.980	14.610	0.331	0.331	0.000	0.000	0.000	0.000
63	A	62	ILE	0	0.021	0.019	9.133	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.016	-0.003	11.512	-0.050	-0.050	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.043	-0.032	13.620	-0.050	-0.050	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.877	-0.946	11.117	0.426	0.426	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.080	-0.035	7.085	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	67	GLY	0	0.002	0.014	10.936	-0.067	-0.067	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.105	-0.051	11.126	-0.045	-0.045	0.000	0.000	0.000	0.000
70	A	69	PRO	0	-0.024	0.000	14.187	0.038	0.038	0.000	0.000	0.000	0.000
71	A	70	ILE	0	0.029	-0.012	11.819	0.001	0.001	0.000	0.000	0.000	0.000
72	A	71	VAL	0	-0.054	-0.002	16.126	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	ASN	0	-0.081	-0.053	18.404	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	73	LYS	1	0.968	1.001	17.331	-0.157	-0.157	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.884	0.947	19.124	-0.130	-0.130	0.000	0.000	0.000	0.000
76	A	75	VAL	0	0.053	0.022	19.962	0.024	0.024	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.052	-0.026	20.848	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.037	0.023	22.751	0.011	0.011	0.000	0.000	0.000	0.000
79	A	78	THR	0	0.047	0.015	25.311	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	79	PRO	0	0.045	0.038	26.989	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	80	ILE	0	-0.013	-0.013	29.725	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.051	-0.017	32.726	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.027	0.003	30.478	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	83	ILE	0	-0.007	-0.010	31.202	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.013	-0.023	34.967	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.025	0.020	37.426	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	86	ALA	0	-0.122	-0.049	38.274	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	87	THR	0	0.009	-0.017	40.029	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.895	-0.953	42.465	0.037	0.037	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.168	-0.075	42.903	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.037	0.021	44.813	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.868	-0.942	42.928	0.042	0.042	0.000	0.000	0.000	0.000
93	A	92	TYR	0	0.032	0.025	37.772	0.002	0.002	0.000	0.000	0.000	0.000
94	A	93	VAL	0	0.016	-0.001	38.175	0.005	0.005	0.000	0.000	0.000	0.000
95	A	94	VAL	0	-0.021	-0.006	38.633	0.003	0.003	0.000	0.000	0.000	0.000
96	A	95	LEU	0	0.035	0.014	34.813	0.004	0.004	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.032	0.025	34.035	0.005	0.005	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.931	0.965	34.045	-0.046	-0.046	0.000	0.000	0.000	0.000
99	A	98	ALA	0	-0.049	0.001	34.058	0.003	0.003	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.033	0.009	28.778	0.005	0.005	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.759	-0.875	30.230	0.079	0.079	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.906	0.946	32.075	-0.071	-0.071	0.000	0.000	0.000	0.000
103	A	102	ALA	0	0.035	0.011	28.689	0.003	0.003	0.000	0.000	0.000	0.000
104	A	103	ALA	0	-0.005	-0.010	27.271	0.007	0.007	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.732	0.841	27.474	-0.065	-0.065	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.955	-0.965	29.304	0.109	0.109	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.028	0.002	23.491	0.004	0.004	0.000	0.000	0.000	0.000
108	A	107	GLY	0	-0.034	-0.003	24.390	0.010	0.010	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.028	-0.013	21.760	0.007	0.007	0.000	0.000	0.000	0.000
110	A	109	ASP	-1	-0.922	-0.957	22.746	0.102	0.102	0.000	0.000	0.000	0.000
111	A	110	PHE	0	-0.017	-0.044	24.424	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	111	ILE	0	0.028	0.011	24.548	0.014	0.014	0.000	0.000	0.000	0.000
113	A	112	GLY	0	-0.015	0.027	25.019	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.120	0.038	25.850	0.011	0.011	0.000	0.000	0.000	0.000
115	A	114	PHE	0	-0.036	0.007	27.917	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	115	SER	0	0.017	-0.010	29.541	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.036	0.022	31.784	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.038	0.006	28.684	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	118	VAL	0	0.039	0.024	32.799	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	119	GLN	0	-0.010	0.003	32.326	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	120	LYS	1	0.931	0.964	35.140	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.018	0.016	38.282	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	122	TYR	0	-0.121	-0.091	39.593	0.003	0.003	0.000	0.000	0.000	0.000
124	A	123	GLN	0	0.008	-0.014	38.575	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	LYS	1	0.913	0.966	40.654	-0.042	-0.042	0.000	0.000	0.000	0.000
126	A	125	GLY	0	0.012	-0.002	39.002	0.003	0.003	0.000	0.000	0.000	0.000
127	A	126	ASP	-1	-0.795	-0.892	36.866	0.044	0.044	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.864	-0.942	39.019	0.030	0.030	0.000	0.000	0.000	0.000
129	A	128	ILE	0	-0.049	0.011	41.606	0.000	0.000	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.005	0.006	34.985	0.001	0.001	0.000	0.000	0.000	0.000
131	A	130	ILE	0	0.008	-0.012	37.378	0.001	0.001	0.000	0.000	0.000	0.000
132	A	131	ASN	0	0.017	-0.007	39.282	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	132	SER	0	-0.003	-0.014	39.226	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	133	ILE	0	-0.042	0.004	36.029	0.002	0.002	0.000	0.000	0.000	0.000
135	A	134	PRO	0	0.025	0.026	38.658	0.001	0.001	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.950	0.966	40.937	-0.038	-0.038	0.000	0.000	0.000	0.000
137	A	136	ALA	0	-0.012	-0.015	36.726	0.001	0.001	0.000	0.000	0.000	0.000
138	A	137	LEU	0	-0.052	-0.018	33.507	0.002	0.002	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.029	-0.012	37.233	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.930	-0.971	40.033	0.043	0.043	0.000	0.000	0.000	0.000
141	A	140	THR	0	-0.081	-0.042	34.545	0.004	0.004	0.000	0.000	0.000	0.000
142	A	141	ASP	-1	-0.836	-0.912	33.871	0.056	0.056	0.000	0.000	0.000	0.000
143	A	142	LYS	1	0.877	0.943	28.152	-0.091	-0.091	0.000	0.000	0.000	0.000
144	A	143	VAL	0	-0.015	-0.003	29.081	0.008	0.008	0.000	0.000	0.000	0.000
145	A	144	CYS	0	-0.064	-0.033	27.275	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	145	SER	0	-0.011	-0.031	29.819	0.002	0.002	0.000	0.000	0.000	0.000
147	A	146	SER	0	-0.009	0.012	28.164	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	147	VAL	0	0.040	0.013	31.062	0.002	0.002	0.000	0.000	0.000	0.000
149	A	148	ASN	0	0.049	0.035	30.192	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	149	ILE	0	0.003	-0.019	32.181	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.080	0.014	33.783	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	151	SER	0	-0.040	-0.015	31.154	0.003	0.003	0.000	0.000	0.000	0.000
153	A	152	THR	0	0.048	0.007	31.195	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	LYS	1	0.926	0.972	29.770	-0.032	-0.032	0.000	0.000	0.000	0.000
155	A	154	SER	0	-0.093	-0.059	33.587	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	GLY	0	0.068	0.072	35.869	0.000	0.000	0.000	0.000	0.000	0.000
157	A	156	ILE	0	-0.023	-0.034	36.566	0.003	0.003	0.000	0.000	0.000	0.000
158	A	157	ASN	0	0.063	0.040	38.333	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	158	MET	0	0.010	-0.018	40.304	0.001	0.001	0.000	0.000	0.000	0.000
160	A	159	THR	0	0.000	0.004	42.924	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	ALA	0	-0.013	0.012	39.255	0.001	0.001	0.000	0.000	0.000	0.000
162	A	161	VAL	0	-0.033	-0.012	38.712	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	ALA	0	0.048	0.012	40.895	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.826	-0.872	42.475	0.025	0.025	0.000	0.000	0.000	0.000
165	A	164	MET	0	-0.041	-0.031	37.310	0.002	0.002	0.000	0.000	0.000	0.000
166	A	165	GLY	0	0.027	0.030	40.638	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	ARG	1	0.836	0.927	43.040	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	167	ILE	0	0.044	0.015	39.429	0.001	0.001	0.000	0.000	0.000	0.000
169	A	168	ILE	0	-0.001	0.006	37.626	0.001	0.001	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.919	0.959	40.833	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.879	-0.949	44.019	0.027	0.027	0.000	0.000	0.000	0.000
172	A	171	THR	0	-0.036	-0.023	38.014	0.002	0.002	0.000	0.000	0.000	0.000
173	A	172	ALA	0	-0.015	-0.008	41.514	0.001	0.001	0.000	0.000	0.000	0.000
174	A	173	ASN	0	-0.096	-0.049	42.407	0.000	0.000	0.000	0.000	0.000	0.000
175	A	174	LEU	0	0.007	0.016	43.183	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.048	-0.027	40.422	0.002	0.002	0.000	0.000	0.000	0.000
177	A	176	ASP	-1	-0.910	-0.946	40.889	0.029	0.029	0.000	0.000	0.000	0.000
178	A	177	MET	0	0.018	-0.004	35.841	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	178	GLY	0	0.025	0.022	36.012	0.003	0.003	0.000	0.000	0.000	0.000
180	A	179	VAL	0	0.030	0.000	35.875	0.002	0.002	0.000	0.000	0.000	0.000
181	A	180	ALA	0	-0.038	-0.001	32.888	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	LYS	1	0.886	0.956	31.105	-0.053	-0.053	0.000	0.000	0.000	0.000
183	A	182	LEU	0	0.023	0.025	31.773	0.005	0.005	0.000	0.000	0.000	0.000
184	A	183	VAL	0	-0.078	-0.030	28.483	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	184	VAL	0	0.027	0.000	31.662	0.003	0.003	0.000	0.000	0.000	0.000
186	A	185	PHE	0	0.020	0.029	26.266	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	186	ALA	0	-0.009	-0.015	30.309	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	ASN	0	-0.066	-0.048	27.409	0.001	0.001	0.000	0.000	0.000	0.000
189	A	188	ALA	0	-0.016	0.003	26.229	0.000	0.000	0.000	0.000	0.000	0.000
190	A	189	VAL	0	-0.011	0.005	21.423	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.928	-0.974	22.460	0.072	0.072	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.841	-0.906	17.646	0.105	0.105	0.000	0.000	0.000	0.000
193	A	192	ASN	0	-0.098	-0.070	18.582	0.008	0.008	0.000	0.000	0.000	0.000
194	A	193	PRO	0	-0.003	-0.028	16.949	0.002	0.002	0.000	0.000	0.000	0.000
195	A	194	PHE	0	0.080	0.045	18.166	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	195	MET	0	-0.104	-0.058	19.644	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	196	ALA	0	0.089	0.047	22.482	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	197	GLY	0	0.063	-0.005	25.708	0.002	0.002	0.000	0.000	0.000	0.000
199	A	198	ALA	0	-0.096	0.001	22.779	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	199	PHE	0	-0.069	-0.047	23.528	0.001	0.001	0.000	0.000	0.000	0.000
201	A	200	HIS	0	0.054	0.016	19.398	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	201	GLY	0	0.047	0.010	22.307	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	202	VAL	0	-0.016	-0.015	23.623	0.009	0.009	0.000	0.000	0.000	0.000
204	A	203	GLY	0	-0.069	-0.043	24.581	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	204	GLU	-1	-0.898	-0.928	17.979	0.168	0.168	0.000	0.000	0.000	0.000
206	A	205	ALA	0	0.023	0.004	17.817	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.897	-0.940	19.871	0.164	0.164	0.000	0.000	0.000	0.000
208	A	207	VAL	0	-0.008	-0.029	17.698	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	208	ILE	0	-0.006	0.035	13.779	0.022	0.022	0.000	0.000	0.000	0.000
210	A	209	ILE	0	0.020	0.023	11.062	-0.026	-0.026	0.000	0.000	0.000	0.000
211	A	210	ASN	0	0.070	0.058	11.774	0.041	0.041	0.000	0.000	0.000	0.000
212	A	211	VAL	0	-0.003	0.008	9.408	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	212	GLY	0	0.012	0.015	12.133	-0.041	-0.041	0.000	0.000	0.000	0.000
214	A	213	VAL	0	0.002	-0.010	9.797	0.012	0.012	0.000	0.000	0.000	0.000
215	A	214	SER	0	-0.049	-0.027	12.825	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	215	GLY	0	0.058	0.002	15.273	0.004	0.004	0.000	0.000	0.000	0.000
217	A	216	PRO	0	-0.032	0.022	16.492	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	217	GLY	0	0.103	0.042	20.054	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	218	VAL	0	-0.006	0.007	14.320	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	219	VAL	0	0.015	0.012	17.207	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	220	LYS	1	0.864	0.941	19.017	0.046	0.046	0.000	0.000	0.000	0.000
222	A	221	ARG	1	0.846	0.906	17.079	0.092	0.092	0.000	0.000	0.000	0.000
223	A	222	ALA	0	-0.083	-0.052	18.362	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	223	LEU	0	0.006	-0.014	20.479	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.878	-0.913	23.694	-0.063	-0.063	0.000	0.000	0.000	0.000
226	A	225	LYS	1	0.876	0.927	20.829	0.122	0.122	0.000	0.000	0.000	0.000
227	A	226	VAL	0	-0.053	-0.024	24.162	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.931	0.960	26.786	0.062	0.062	0.000	0.000	0.000	0.000
229	A	228	GLY	0	-0.036	-0.001	29.959	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	229	GLN	0	-0.039	-0.031	27.971	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	230	SER	0	0.005	0.008	29.424	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	PHE	0	0.095	0.022	28.028	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	232	ASP	-1	-0.909	-0.934	26.291	-0.084	-0.084	0.000	0.000	0.000	0.000
234	A	233	VAL	0	0.034	0.012	24.406	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	234	VAL	0	-0.008	0.006	23.363	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	235	ALA	0	0.057	0.028	22.442	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	236	GLU	-1	-0.875	-0.945	19.103	-0.182	-0.182	0.000	0.000	0.000	0.000
238	A	237	THR	0	-0.061	-0.028	18.492	-0.022	-0.022	0.000	0.000	0.000	0.000
239	A	238	VAL	0	-0.011	-0.003	18.020	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	239	LYS	1	0.904	0.965	15.146	0.169	0.169	0.000	0.000	0.000	0.000
241	A	240	LYS	1	0.958	0.978	13.746	0.164	0.164	0.000	0.000	0.000	0.000
242	A	241	THR	0	-0.027	-0.038	12.944	-0.036	-0.036	0.000	0.000	0.000	0.000
243	A	242	ALA	0	-0.009	0.010	12.661	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	243	PHE	0	-0.001	0.019	7.225	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.955	0.971	8.241	0.267	0.267	0.000	0.000	0.000	0.000
246	A	245	ILE	0	0.021	0.013	7.681	-0.046	-0.046	0.000	0.000	0.000	0.000
247	A	246	THR	0	0.018	-0.015	7.924	0.046	0.046	0.000	0.000	0.000	0.000
248	A	247	ARG	1	0.888	0.968	2.928	0.556	1.098	0.084	-0.133	-0.493	0.001
249	A	248	ILE	0	0.025	0.026	3.569	-0.829	-0.254	0.014	-0.216	-0.374	-0.001
250	A	249	GLY	0	0.027	0.023	5.753	0.175	0.175	0.000	0.000	0.000	0.000
251	A	250	GLN	0	-0.003	-0.028	3.268	-0.715	-0.174	0.042	-0.156	-0.426	0.000
252	A	251	LEU	0	0.032	0.013	1.621	3.995	-6.145	21.039	-5.997	-4.902	-0.006
253	A	252	VAL	0	-0.044	-0.024	3.131	1.269	0.942	0.041	0.428	-0.141	-0.001
254	A	253	GLY	0	0.008	-0.018	6.609	0.051	0.051	0.000	0.000	0.000	0.000
255	A	254	GLN	0	-0.021	0.002	3.840	0.491	1.484	0.059	-0.564	-0.488	-0.001
256	A	255	MET	0	-0.004	0.008	5.137	-0.474	-0.474	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.023	0.000	7.316	-0.335	-0.335	0.000	0.000	0.000	0.000
258	A	257	SER	0	-0.075	-0.067	9.125	-0.116	-0.116	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-0.872	-0.957	7.719	1.901	1.901	0.000	0.000	0.000	0.000
260	A	259	ARG	1	0.777	0.887	9.454	-0.888	-0.888	0.000	0.000	0.000	0.000
261	A	260	LEU	0	-0.034	-0.020	13.220	-0.111	-0.111	0.000	0.000	0.000	0.000
262	A	261	GLY	0	-0.048	0.005	14.275	-0.079	-0.079	0.000	0.000	0.000	0.000
263	A	262	VAL	0	-0.056	-0.028	14.168	-0.090	-0.090	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.916	-0.917	12.625	0.445	0.445	0.000	0.000	0.000	0.000
265	A	264	PHE	0	-0.015	-0.018	6.520	0.026	0.026	0.000	0.000	0.000	0.000
266	A	265	GLY	0	0.075	0.029	10.520	-0.063	-0.063	0.000	0.000	0.000	0.000
267	A	266	ILE	0	-0.033	-0.019	10.318	0.002	0.002	0.000	0.000	0.000	0.000
268	A	267	VAL	0	-0.056	-0.058	7.867	0.036	0.036	0.000	0.000	0.000	0.000
269	A	268	ASP	-1	-0.828	-0.911	10.890	0.032	0.032	0.000	0.000	0.000	0.000
270	A	269	LEU	0	-0.104	-0.084	14.032	-0.039	-0.039	0.000	0.000	0.000	0.000
271	A	270	SER	0	-0.073	0.000	16.258	0.010	0.010	0.000	0.000	0.000	0.000
272	A	271	LEU	0	0.055	0.013	18.133	0.001	0.001	0.000	0.000	0.000	0.000
273	A	272	ALA	0	-0.029	0.002	20.569	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	273	PRO	0	-0.095	-0.024	20.269	0.006	0.006	0.000	0.000	0.000	0.000
275	A	274	THR	0	-0.014	-0.007	22.006	0.007	0.007	0.000	0.000	0.000	0.000
276	A	275	PRO	0	0.063	0.035	24.231	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	276	ALA	0	-0.002	-0.011	27.616	0.002	0.002	0.000	0.000	0.000	0.000
278	A	277	VAL	0	-0.065	-0.026	23.353	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	278	GLY	0	-0.028	-0.035	22.209	0.000	0.000	0.000	0.000	0.000	0.000
280	A	279	ASP	-1	-0.721	-0.868	23.003	-0.039	-0.039	0.000	0.000	0.000	0.000
281	A	280	SER	0	-0.042	-0.020	23.950	0.005	0.005	0.000	0.000	0.000	0.000
282	A	281	VAL	0	0.095	0.020	22.896	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	282	ALA	0	0.004	0.005	25.019	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	283	ARG	1	0.973	0.993	26.793	0.021	0.021	0.000	0.000	0.000	0.000
285	A	284	VAL	0	-0.043	-0.002	22.921	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	285	LEU	0	-0.030	-0.021	25.610	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	286	GLU	-1	-0.824	-0.926	28.239	-0.027	-0.027	0.000	0.000	0.000	0.000
288	A	287	GLU	-1	-0.843	-0.915	26.206	-0.059	-0.059	0.000	0.000	0.000	0.000
289	A	288	MET	0	-0.125	-0.057	24.004	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	289	GLY	0	-0.024	-0.001	28.863	0.000	0.000	0.000	0.000	0.000	0.000
291	A	290	LEU	0	-0.107	-0.047	32.210	0.003	0.003	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.928	-0.963	34.004	-0.023	-0.023	0.000	0.000	0.000	0.000
293	A	292	THR	0	0.005	0.005	35.322	0.001	0.001	0.000	0.000	0.000	0.000
294	A	293	VAL	0	-0.036	-0.018	30.797	0.000	0.000	0.000	0.000	0.000	0.000
295	A	294	GLY	0	0.031	0.009	33.512	0.002	0.002	0.000	0.000	0.000	0.000
296	A	295	THR	0	0.022	0.025	35.858	0.001	0.001	0.000	0.000	0.000	0.000
297	A	296	HIS	0	-0.013	-0.013	36.115	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	297	GLY	0	0.065	0.031	34.967	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	298	THR	0	0.007	-0.009	31.180	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	299	THR	0	-0.055	-0.034	30.875	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	300	ALA	0	0.067	0.028	30.418	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	301	ALA	0	-0.009	0.009	28.503	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	302	LEU	0	0.035	-0.013	25.166	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	303	ALA	0	0.029	0.020	25.555	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	304	LEU	0	0.012	0.006	24.342	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	305	LEU	0	-0.023	-0.004	20.697	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	306	ASN	0	0.036	-0.015	20.757	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	307	ASP	-1	-0.915	-0.950	20.374	-0.079	-0.079	0.000	0.000	0.000	0.000
309	A	308	GLN	0	-0.013	-0.019	19.397	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	309	VAL	0	0.013	0.007	15.589	-0.020	-0.020	0.000	0.000	0.000	0.000
311	A	310	LYS	1	0.984	0.996	15.264	0.031	0.031	0.000	0.000	0.000	0.000
312	A	311	LYS	1	0.832	0.924	15.569	0.089	0.089	0.000	0.000	0.000	0.000
313	A	312	GLY	0	0.003	-0.003	13.419	-0.023	-0.023	0.000	0.000	0.000	0.000
314	A	313	GLY	0	0.005	0.014	11.184	-0.044	-0.044	0.000	0.000	0.000	0.000
315	A	314	VAL	0	0.045	0.005	10.718	-0.030	-0.030	0.000	0.000	0.000	0.000
316	A	315	MET	0	-0.125	-0.049	10.932	-0.017	-0.017	0.000	0.000	0.000	0.000
317	A	316	ALA	0	-0.031	-0.028	6.505	-0.086	-0.086	0.000	0.000	0.000	0.000
318	A	317	CYS	0	-0.024	0.015	7.093	-0.046	-0.046	0.000	0.000	0.000	0.000
319	A	318	ASN	0	0.034	0.014	8.398	-0.029	-0.029	0.000	0.000	0.000	0.000
320	A	319	NME	0	0.008	0.030	11.195	0.009	0.009	0.000	0.000	0.000	0.000
321	A	332	ACE	0	-0.041	-0.048	25.559	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	333	ASP	-1	-0.831	-0.932	26.249	0.015	0.015	0.000	0.000	0.000	0.000
323	A	334	GLU	-1	-0.806	-0.900	28.047	-0.010	-0.010	0.000	0.000	0.000	0.000
324	A	335	GLY	0	-0.043	-0.037	29.854	0.000	0.000	0.000	0.000	0.000	0.000
325	A	336	MET	0	0.011	0.004	28.473	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	337	ILE	0	0.088	0.046	32.414	0.000	0.000	0.000	0.000	0.000	0.000
327	A	338	ALA	0	-0.011	-0.012	34.541	0.000	0.000	0.000	0.000	0.000	0.000
328	A	339	ALA	0	-0.017	-0.026	35.405	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	340	VAL	0	-0.006	0.017	35.881	0.000	0.000	0.000	0.000	0.000	0.000
330	A	341	GLN	0	-0.012	0.002	38.431	0.002	0.002	0.000	0.000	0.000	0.000
331	A	342	ASN	0	-0.079	-0.021	38.086	0.000	0.000	0.000	0.000	0.000	0.000
332	A	343	GLY	0	0.062	0.025	41.790	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	344	SER	0	-0.018	-0.009	38.159	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	345	LEU	0	-0.081	-0.056	33.506	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	346	ASN	0	0.000	0.015	37.699	0.002	0.002	0.000	0.000	0.000	0.000
336	A	347	LEU	0	0.072	0.037	37.562	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	348	GLU	-1	-0.807	-0.921	37.944	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	349	LYS	1	0.835	0.945	35.130	0.016	0.016	0.000	0.000	0.000	0.000
339	A	350	LEU	0	-0.014	-0.044	32.609	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	351	GLU	-1	-0.873	-0.929	33.321	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	352	ALA	0	-0.011	-0.008	34.776	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	353	MET	0	-0.101	-0.053	30.456	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	354	THR	0	0.023	0.036	29.870	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	355	ALA	0	0.021	0.002	30.458	0.001	0.001	0.000	0.000	0.000	0.000
345	A	356	ILE	0	-0.090	-0.048	27.758	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	357	CYS	0	-0.139	-0.060	24.519	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	358	SER	0	0.041	0.054	23.448	0.000	0.000	0.000	0.000	0.000	0.000
348	A	359	VAL	0	0.024	-0.025	26.361	0.002	0.002	0.000	0.000	0.000	0.000
349	A	360	GLY	0	0.027	-0.014	26.753	0.003	0.003	0.000	0.000	0.000	0.000
350	A	361	LEU	0	-0.092	-0.056	23.179	0.003	0.003	0.000	0.000	0.000	0.000
351	A	362	ASP	-1	-0.899	-0.924	27.050	0.014	0.014	0.000	0.000	0.000	0.000
352	A	363	MET	0	-0.018	0.019	30.001	0.006	0.006	0.000	0.000	0.000	0.000
353	A	364	ILE	0	-0.005	-0.006	32.128	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	365	ALA	0	0.064	0.033	35.671	0.002	0.002	0.000	0.000	0.000	0.000
355	A	366	ILE	0	-0.041	-0.023	38.728	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	367	PRO	0	0.023	0.011	42.107	0.001	0.001	0.000	0.000	0.000	0.000
357	A	368	GLU	-1	-0.916	-0.972	45.439	0.018	0.018	0.000	0.000	0.000	0.000
358	A	369	ASP	-1	-0.986	-0.982	46.513	0.012	0.012	0.000	0.000	0.000	0.000
359	A	370	THR	0	-0.083	-0.028	45.661	0.000	0.000	0.000	0.000	0.000	0.000
360	A	371	PRO	0	0.049	0.000	47.527	0.001	0.001	0.000	0.000	0.000	0.000
361	A	372	ALA	0	0.032	0.003	45.777	0.000	0.000	0.000	0.000	0.000	0.000
362	A	373	GLU	-1	-0.882	-0.945	45.315	0.014	0.014	0.000	0.000	0.000	0.000
363	A	374	THR	0	0.028	0.007	44.847	0.000	0.000	0.000	0.000	0.000	0.000
364	A	375	ILE	0	0.028	0.020	40.545	0.000	0.000	0.000	0.000	0.000	0.000
365	A	376	ALA	0	0.045	0.016	40.906	0.000	0.000	0.000	0.000	0.000	0.000
366	A	377	ALA	0	-0.022	-0.014	41.487	0.000	0.000	0.000	0.000	0.000	0.000
367	A	378	MET	0	0.025	0.026	38.869	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	379	ILE	0	-0.022	0.001	36.342	0.000	0.000	0.000	0.000	0.000	0.000
369	A	380	ALA	0	-0.054	-0.043	37.530	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	381	ASP	-1	-0.895	-0.935	38.994	0.004	0.004	0.000	0.000	0.000	0.000
371	A	382	GLU	-1	-0.801	-0.912	32.881	0.005	0.005	0.000	0.000	0.000	0.000
372	A	383	ALA	0	-0.043	-0.033	34.287	0.000	0.000	0.000	0.000	0.000	0.000
373	A	384	ALA	0	-0.007	-0.001	34.912	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	385	ILE	0	0.007	0.023	32.568	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	386	GLY	0	0.006	-0.009	31.178	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	387	VAL	0	-0.012	-0.011	31.432	0.000	0.000	0.000	0.000	0.000	0.000
377	A	388	ILE	0	-0.095	-0.044	33.661	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	389	ASN	0	-0.037	-0.029	31.015	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	390	MET	0	-0.075	-0.022	28.341	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	391	LYS	1	0.905	0.982	25.659	0.019	0.019	0.000	0.000	0.000	0.000
381	A	392	THR	0	-0.023	-0.007	24.689	0.002	0.002	0.000	0.000	0.000	0.000
382	A	393	THR	0	-0.001	-0.026	26.796	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	394	ALA	0	-0.041	-0.004	27.667	0.005	0.005	0.000	0.000	0.000	0.000
384	A	395	VAL	0	0.058	0.046	29.784	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	396	ARG	1	0.918	0.960	27.457	-0.038	-0.038	0.000	0.000	0.000	0.000
386	A	397	ILE	0	0.024	0.021	33.424	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	398	ILE	0	-0.057	-0.043	34.866	0.003	0.003	0.000	0.000	0.000	0.000
388	A	399	PRO	0	-0.010	0.014	38.541	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	400	LYS	1	0.896	0.941	40.864	-0.025	-0.025	0.000	0.000	0.000	0.000
390	A	401	GLY	0	0.047	0.031	43.636	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	402	LYS	1	0.945	0.961	46.252	-0.010	-0.010	0.000	0.000	0.000	0.000
392	A	403	GLU	-1	-0.850	-0.937	46.240	0.004	0.004	0.000	0.000	0.000	0.000
393	A	404	GLY	0	0.000	0.004	45.286	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	405	ASP	-1	-0.905	-0.943	44.382	0.010	0.010	0.000	0.000	0.000	0.000
395	A	406	MET	0	-0.014	-0.022	40.867	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	407	ILE	0	-0.044	-0.011	39.118	0.001	0.001	0.000	0.000	0.000	0.000
397	A	408	GLU	-1	-0.918	-0.954	36.641	0.020	0.020	0.000	0.000	0.000	0.000
398	A	409	PHE	0	0.011	0.018	31.543	0.003	0.003	0.000	0.000	0.000	0.000
399	A	410	GLY	0	0.065	0.023	34.797	0.001	0.001	0.000	0.000	0.000	0.000
400	A	411	GLY	0	-0.075	-0.058	32.637	0.003	0.003	0.000	0.000	0.000	0.000
401	A	412	LEU	0	-0.053	-0.010	28.249	0.004	0.004	0.000	0.000	0.000	0.000
402	A	413	LEU	0	-0.014	-0.012	25.910	0.000	0.000	0.000	0.000	0.000	0.000
403	A	414	GLY	0	0.055	0.041	28.658	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	415	THR	0	0.003	-0.027	30.667	0.002	0.002	0.000	0.000	0.000	0.000
405	A	416	ALA	0	-0.018	-0.025	33.459	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	417	PRO	0	-0.012	0.033	36.673	0.001	0.001	0.000	0.000	0.000	0.000
407	A	418	VAL	0	-0.028	-0.007	39.060	0.000	0.000	0.000	0.000	0.000	0.000
408	A	419	MET	0	-0.007	0.003	37.899	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	420	LYS	1	0.854	0.913	42.198	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	421	VAL	0	0.044	0.012	43.396	0.000	0.000	0.000	0.000	0.000	0.000
411	A	422	ASN	0	-0.023	-0.014	45.736	0.000	0.000	0.000	0.000	0.000	0.000
412	A	423	GLY	0	0.057	0.031	48.052	0.001	0.001	0.000	0.000	0.000	0.000
413	A	424	ALA	0	-0.062	-0.020	50.949	0.000	0.000	0.000	0.000	0.000	0.000
414	A	425	SER	0	0.010	-0.002	50.558	0.001	0.001	0.000	0.000	0.000	0.000
415	A	426	SER	0	0.053	0.020	47.829	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	427	VAL	0	-0.002	-0.008	49.802	0.000	0.000	0.000	0.000	0.000	0.000
417	A	428	ASP	-1	-0.890	-0.953	51.677	0.009	0.009	0.000	0.000	0.000	0.000
418	A	429	PHE	0	-0.093	-0.040	44.564	0.000	0.000	0.000	0.000	0.000	0.000
419	A	430	ILE	0	-0.024	-0.021	44.816	0.001	0.001	0.000	0.000	0.000	0.000
420	A	431	SER	0	0.027	0.014	48.147	0.001	0.001	0.000	0.000	0.000	0.000
421	A	432	ARG	1	0.843	0.940	49.432	-0.007	-0.007	0.000	0.000	0.000	0.000
422	A	433	GLY	0	0.054	0.044	47.115	0.000	0.000	0.000	0.000	0.000	0.000
423	A	434	GLY	0	-0.026	-0.011	46.501	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	435	GLN	0	-0.046	-0.033	39.161	0.002	0.002	0.000	0.000	0.000	0.000
425	A	436	ILE	0	-0.024	-0.005	41.189	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	437	PRO	0	0.002	-0.021	40.926	0.001	0.001	0.000	0.000	0.000	0.000
427	A	438	ALA	0	-0.105	0.145	39.677	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	439	PRO	0	0.121	-0.112	36.262	0.002	0.002	0.000	0.000	0.000	0.000
429	A	440	ILE	0	-0.042	-0.039	38.061	0.000	0.000	0.000	0.000	0.000	0.000
430	A	441	NME	0	0.037	0.033	35.854	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA )