FMO DATABASE

FMODB ID: JQJ69

Calculation Name: 3M4X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M4X

Chain ID: A

ChEMBL ID:

UniProt ID: Q3Y1J9

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	440
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8101060.505683
FMO2-HF: Nuclear repulsion	7928890.274897
FMO2-HF: Total energy	-172170.230787
FMO2-MP2: Total energy	-172676.921369

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:7:THR)

Summations of interaction energy for fragment #1(A:7:THR)

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.
-4.191	-1.501	-0.009	-1.059	-1.623	0.005

Interaction energy analysis for fragmet #1(A:7:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.025

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	9	PRO	0	0.076	0.040	3.809	-1.828	0.077	-0.019	-0.866	-1.020	0.005
4	A	10	GLN	0	0.045	0.007	6.489	-0.039	-0.039	0.000	0.000	0.000	0.000
5	A	11	GLN	0	-0.045	-0.032	8.451	0.028	0.028	0.000	0.000	0.000	0.000
6	A	12	PHE	0	0.035	0.039	7.977	0.101	0.101	0.000	0.000	0.000	0.000
7	A	13	ILE	0	0.000	-0.003	5.393	0.204	0.204	0.000	0.000	0.000	0.000
8	A	14	LYS	1	0.890	0.939	9.797	0.968	0.968	0.000	0.000	0.000	0.000
9	A	15	LYS	1	0.905	0.977	13.145	0.378	0.378	0.000	0.000	0.000	0.000
10	A	16	TYR	0	-0.009	-0.076	11.900	0.088	0.088	0.000	0.000	0.000	0.000
11	A	17	ARG	1	0.941	0.980	10.556	1.041	1.041	0.000	0.000	0.000	0.000
12	A	18	LEU	0	-0.033	-0.015	14.569	0.056	0.056	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.026	-0.004	16.868	0.035	0.035	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.032	-0.012	13.818	0.037	0.037	0.000	0.000	0.000	0.000
15	A	21	GLY	0	0.017	0.023	17.565	0.032	0.032	0.000	0.000	0.000	0.000
16	A	22	GLU	-1	-0.957	-0.993	16.702	-0.368	-0.368	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.794	-0.882	16.446	-0.316	-0.316	0.000	0.000	0.000	0.000
18	A	24	ALA	0	-0.038	-0.023	12.829	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	25	SER	0	-0.017	-0.010	11.524	-0.161	-0.161	0.000	0.000	0.000	0.000
20	A	26	ASP	-1	-0.866	-0.937	11.066	-0.547	-0.547	0.000	0.000	0.000	0.000
21	A	27	PHE	0	-0.031	-0.006	11.224	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	28	PHE	0	-0.001	-0.023	6.785	0.010	0.010	0.000	0.000	0.000	0.000
23	A	29	SER	0	0.042	0.032	6.672	-0.216	-0.216	0.000	0.000	0.000	0.000
24	A	30	ALA	0	0.000	0.005	8.882	0.106	0.106	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.061	-0.039	5.927	0.187	0.187	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.998	-0.997	3.489	-2.689	-2.399	0.004	-0.061	-0.233	0.000
27	A	33	GLN	0	-0.005	-0.002	5.044	0.411	0.471	-0.001	0.000	-0.059	0.000
28	A	34	GLY	0	-0.043	0.008	8.429	0.150	0.150	0.000	0.000	0.000	0.000
29	A	35	SER	0	-0.024	-0.023	10.469	0.118	0.118	0.000	0.000	0.000	0.000
30	A	36	VAL	0	0.018	0.005	11.163	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	37	LYS	1	0.860	0.961	13.701	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	38	LYS	1	0.899	0.937	17.337	-0.257	-0.257	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.079	0.038	19.877	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	40	PHE	0	-0.019	-0.005	23.411	0.025	0.025	0.000	0.000	0.000	0.000
35	A	41	ARG	1	0.841	0.933	26.482	-0.116	-0.116	0.000	0.000	0.000	0.000
36	A	42	TRP	0	0.097	0.066	29.903	0.008	0.008	0.000	0.000	0.000	0.000
37	A	43	ASN	0	-0.020	-0.030	33.455	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	44	PRO	0	0.022	0.001	35.830	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	45	LEU	0	-0.080	-0.032	37.760	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	46	LYS	1	0.744	0.894	37.681	-0.087	-0.087	0.000	0.000	0.000	0.000
41	A	47	PRO	0	0.053	0.028	41.083	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	48	ALA	0	0.002	0.011	42.730	0.003	0.003	0.000	0.000	0.000	0.000
43	A	49	GLY	0	0.020	0.016	39.065	0.003	0.003	0.000	0.000	0.000	0.000
44	A	50	LEU	0	-0.008	-0.007	36.328	0.004	0.004	0.000	0.000	0.000	0.000
45	A	51	ASP	-1	-0.848	-0.925	38.236	0.054	0.054	0.000	0.000	0.000	0.000
46	A	52	MET	0	-0.023	0.006	39.483	0.003	0.003	0.000	0.000	0.000	0.000
47	A	53	VAL	0	-0.020	-0.021	33.235	0.005	0.005	0.000	0.000	0.000	0.000
48	A	54	GLN	0	-0.004	-0.016	35.494	0.003	0.003	0.000	0.000	0.000	0.000
49	A	55	THR	0	0.031	0.021	37.325	0.000	0.000	0.000	0.000	0.000	0.000
50	A	56	TYR	0	-0.160	-0.168	37.329	0.002	0.002	0.000	0.000	0.000	0.000
51	A	57	HIS	0	-0.174	-0.088	28.562	0.010	0.010	0.000	0.000	0.000	0.000
52	A	58	SER	0	0.003	-0.017	32.296	0.000	0.000	0.000	0.000	0.000	0.000
53	A	59	GLU	-1	-0.917	-0.941	34.421	0.049	0.049	0.000	0.000	0.000	0.000
54	A	60	GLU	-1	-0.983	-0.990	33.168	0.050	0.050	0.000	0.000	0.000	0.000
55	A	61	LEU	0	-0.090	-0.027	29.732	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	62	GLN	0	0.035	0.012	26.621	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	63	PRO	0	0.028	0.031	28.430	0.011	0.011	0.000	0.000	0.000	0.000
58	A	64	ALA	0	-0.041	-0.032	25.789	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	65	PRO	0	0.006	0.000	23.500	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	66	TYR	0	-0.017	-0.017	21.582	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	67	SER	0	0.005	0.002	27.381	0.003	0.003	0.000	0.000	0.000	0.000
62	A	68	ASN	0	0.044	0.021	30.155	0.001	0.001	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.950	-0.967	32.236	0.058	0.058	0.000	0.000	0.000	0.000
64	A	70	GLY	0	-0.030	-0.015	28.673	0.010	0.010	0.000	0.000	0.000	0.000
65	A	71	PHE	0	0.039	0.029	28.094	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	72	LEU	0	-0.028	-0.025	22.830	0.016	0.016	0.000	0.000	0.000	0.000
67	A	73	GLY	0	0.021	-0.002	23.550	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	74	THR	0	-0.058	-0.038	21.342	0.019	0.019	0.000	0.000	0.000	0.000
69	A	75	VAL	0	0.069	0.037	24.024	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	76	ASN	0	0.014	0.011	25.983	0.028	0.028	0.000	0.000	0.000	0.000
71	A	77	GLY	0	0.019	-0.001	27.203	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	78	LYS	1	0.923	0.962	28.130	-0.218	-0.218	0.000	0.000	0.000	0.000
73	A	79	SER	0	0.029	0.015	31.386	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	80	PHE	0	0.056	0.010	33.657	0.005	0.005	0.000	0.000	0.000	0.000
75	A	81	LEU	0	0.037	0.038	33.650	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	82	HIS	0	0.019	0.021	28.999	0.005	0.005	0.000	0.000	0.000	0.000
77	A	83	GLN	0	-0.014	-0.012	32.421	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	84	ALA	0	0.008	0.009	34.805	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	85	GLY	0	0.004	-0.003	34.079	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	86	TYR	0	-0.027	-0.034	35.031	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.787	-0.883	29.911	0.123	0.123	0.000	0.000	0.000	0.000
82	A	88	TYR	0	-0.050	-0.018	26.116	0.007	0.007	0.000	0.000	0.000	0.000
83	A	89	SER	0	-0.005	0.002	23.478	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	90	GLN	0	-0.018	-0.031	22.897	0.003	0.003	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.832	-0.877	18.197	0.161	0.161	0.000	0.000	0.000	0.000
86	A	92	PRO	0	0.084	0.009	19.484	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	93	SER	0	-0.035	-0.041	18.796	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	94	ALA	0	0.033	0.023	20.667	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	95	MET	0	-0.122	-0.040	22.206	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	96	ILE	0	0.065	0.032	23.665	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	97	VAL	0	-0.002	0.012	24.425	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.001	-0.013	27.183	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	99	THR	0	-0.050	-0.041	29.335	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	100	ALA	0	0.000	0.006	29.586	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	101	ALA	0	-0.036	-0.018	31.480	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	102	ALA	0	-0.025	0.000	33.383	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	103	ALA	0	0.022	0.013	36.103	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	104	LYS	1	0.931	0.961	37.987	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	105	PRO	0	-0.023	-0.018	41.620	0.002	0.002	0.000	0.000	0.000	0.000
100	A	106	GLY	0	-0.056	-0.029	43.918	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	107	GLU	-1	-0.836	-0.899	40.458	0.026	0.026	0.000	0.000	0.000	0.000
102	A	108	LYS	1	0.853	0.931	42.515	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	109	VAL	0	0.023	-0.004	36.104	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.006	0.003	34.768	0.004	0.004	0.000	0.000	0.000	0.000
105	A	111	ASP	-1	-0.789	-0.853	29.980	0.093	0.093	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.002	-0.010	31.108	0.006	0.006	0.000	0.000	0.000	0.000
107	A	113	CYS	0	-0.063	-0.034	26.479	0.001	0.001	0.000	0.000	0.000	0.000
108	A	114	ALA	0	0.092	0.054	26.839	0.007	0.007	0.000	0.000	0.000	0.000
109	A	115	ALA	0	-0.066	-0.009	25.859	0.007	0.007	0.000	0.000	0.000	0.000
110	A	116	PRO	0	-0.010	-0.029	22.681	0.006	0.006	0.000	0.000	0.000	0.000
111	A	117	GLY	0	0.088	0.028	25.614	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	118	GLY	0	-0.065	-0.025	25.740	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	119	LYS	1	0.939	0.959	22.921	-0.132	-0.132	0.000	0.000	0.000	0.000
114	A	120	SER	0	0.026	-0.040	28.677	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	121	THR	0	-0.026	0.008	29.972	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	122	GLN	0	0.022	0.019	27.844	0.003	0.003	0.000	0.000	0.000	0.000
117	A	123	LEU	0	-0.011	0.010	32.261	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	124	ALA	0	0.035	0.005	34.658	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	125	ALA	0	-0.012	-0.002	35.141	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	126	GLN	0	0.012	0.003	33.672	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	127	MET	0	-0.059	-0.019	38.085	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	128	LYS	1	0.949	0.975	40.507	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	129	GLY	0	-0.005	0.003	41.809	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	130	LYS	1	0.945	0.976	43.581	-0.033	-0.033	0.000	0.000	0.000	0.000
125	A	131	GLY	0	0.037	0.016	43.509	0.000	0.000	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.062	-0.021	42.070	0.002	0.002	0.000	0.000	0.000	0.000
127	A	133	LEU	0	0.023	0.029	35.203	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	134	VAL	0	-0.023	-0.011	37.435	0.003	0.003	0.000	0.000	0.000	0.000
129	A	135	THR	0	0.012	0.008	32.198	0.000	0.000	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.017	-0.029	31.962	0.001	0.001	0.000	0.000	0.000	0.000
131	A	137	GLU	-1	-0.799	-0.917	26.957	0.169	0.169	0.000	0.000	0.000	0.000
132	A	138	ILE	0	0.023	0.029	27.722	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	139	PHE	0	-0.046	-0.024	24.184	0.006	0.006	0.000	0.000	0.000	0.000
134	A	140	PRO	0	0.077	0.029	28.840	0.003	0.003	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.937	0.973	23.375	-0.261	-0.261	0.000	0.000	0.000	0.000
136	A	142	ARG	1	0.967	0.975	21.043	-0.260	-0.260	0.000	0.000	0.000	0.000
137	A	143	ALA	0	0.087	0.047	27.881	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	144	LYS	1	0.903	0.968	31.271	-0.131	-0.131	0.000	0.000	0.000	0.000
139	A	145	ILE	0	0.020	0.012	26.591	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	146	LEU	0	0.028	0.020	29.536	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	147	SER	0	-0.030	-0.021	30.653	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.924	-0.972	32.457	0.142	0.142	0.000	0.000	0.000	0.000
143	A	149	ASN	0	0.020	0.011	27.991	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	150	ILE	0	0.010	0.006	32.202	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	151	GLU	-1	-0.858	-0.924	34.906	0.095	0.095	0.000	0.000	0.000	0.000
146	A	152	ARG	1	0.809	0.910	29.549	-0.150	-0.150	0.000	0.000	0.000	0.000
147	A	153	TRP	0	0.004	-0.008	32.445	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.033	0.024	35.731	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	155	VAL	0	-0.068	-0.025	36.360	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	156	SER	0	0.042	0.011	39.505	0.002	0.002	0.000	0.000	0.000	0.000
151	A	157	ASN	0	-0.047	-0.016	41.217	0.002	0.002	0.000	0.000	0.000	0.000
152	A	158	ALA	0	0.034	0.008	37.920	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	159	ILE	0	-0.036	-0.009	39.623	0.000	0.000	0.000	0.000	0.000	0.000
154	A	160	VAL	0	-0.023	-0.014	34.453	0.001	0.001	0.000	0.000	0.000	0.000
155	A	161	THR	0	0.019	-0.015	35.840	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	162	ASN	0	-0.058	-0.027	33.258	0.011	0.011	0.000	0.000	0.000	0.000
157	A	163	HIS	0	0.032	0.037	34.259	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	164	ALA	0	0.022	0.025	32.384	0.006	0.006	0.000	0.000	0.000	0.000
159	A	165	PRO	0	0.071	0.012	31.297	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	166	ALA	0	0.054	0.028	34.283	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	167	GLU	-1	-0.899	-0.951	36.656	0.071	0.071	0.000	0.000	0.000	0.000
162	A	168	LEU	0	-0.014	-0.010	35.682	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.015	0.006	38.687	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	170	PRO	0	-0.048	-0.028	41.098	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	171	HIS	1	0.856	0.937	42.765	-0.049	-0.049	0.000	0.000	0.000	0.000
166	A	172	PHE	0	0.015	0.007	40.854	0.000	0.000	0.000	0.000	0.000	0.000
167	A	173	SER	0	-0.049	-0.069	42.880	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	174	GLY	0	0.024	-0.006	43.642	0.000	0.000	0.000	0.000	0.000	0.000
169	A	175	PHE	0	-0.057	-0.012	42.467	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	176	PHE	0	0.001	-0.018	39.723	0.000	0.000	0.000	0.000	0.000	0.000
171	A	177	ASP	-1	-0.822	-0.898	41.942	0.021	0.021	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.820	0.907	36.256	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	179	ILE	0	-0.016	-0.004	33.591	0.005	0.005	0.000	0.000	0.000	0.000
174	A	180	VAL	0	0.006	0.010	29.237	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.033	-0.033	27.848	0.009	0.009	0.000	0.000	0.000	0.000
176	A	182	ASP	-1	-0.853	-0.922	23.121	0.115	0.115	0.000	0.000	0.000	0.000
177	A	183	ALA	0	0.008	0.010	24.383	0.014	0.014	0.000	0.000	0.000	0.000
178	A	184	PRO	0	-0.018	-0.011	21.541	0.011	0.011	0.000	0.000	0.000	0.000
179	A	185	CYS	0	-0.019	-0.001	19.163	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	186	SER	0	-0.037	-0.081	15.273	0.038	0.038	0.000	0.000	0.000	0.000
181	A	187	GLY	0	0.003	0.010	14.211	0.039	0.039	0.000	0.000	0.000	0.000
182	A	188	GLU	-1	-0.727	-0.848	11.368	-0.146	-0.146	0.000	0.000	0.000	0.000
183	A	189	GLY	0	0.008	0.013	11.403	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	190	MET	0	-0.072	-0.054	12.094	0.056	0.056	0.000	0.000	0.000	0.000
185	A	191	PHE	0	-0.017	0.003	6.857	0.168	0.168	0.000	0.000	0.000	0.000
186	A	192	ARG	1	0.846	0.923	7.012	0.347	0.347	0.000	0.000	0.000	0.000
187	A	193	LYS	1	0.912	0.951	8.445	-0.261	-0.261	0.000	0.000	0.000	0.000
188	A	194	ASP	-1	-0.891	-0.958	10.274	1.112	1.112	0.000	0.000	0.000	0.000
189	A	195	PRO	0	0.039	0.017	6.012	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	196	ASN	0	-0.044	-0.032	7.059	0.485	0.485	0.000	0.000	0.000	0.000
191	A	197	ALA	0	0.028	0.011	9.642	-0.170	-0.170	0.000	0.000	0.000	0.000
192	A	198	ILE	0	-0.023	-0.002	3.569	-0.727	-0.292	0.007	-0.132	-0.311	0.000
193	A	199	LYS	1	0.887	0.940	6.967	-1.658	-1.658	0.000	0.000	0.000	0.000
194	A	200	GLU	-1	-0.960	-0.976	8.399	0.321	0.321	0.000	0.000	0.000	0.000
195	A	201	TRP	0	-0.076	-0.015	9.585	-0.224	-0.224	0.000	0.000	0.000	0.000
196	A	202	THR	0	-0.012	-0.016	10.738	-0.076	-0.076	0.000	0.000	0.000	0.000
197	A	203	GLU	-1	-0.874	-0.962	13.100	-0.390	-0.390	0.000	0.000	0.000	0.000
198	A	204	GLU	-1	-0.930	-0.963	15.043	-0.071	-0.071	0.000	0.000	0.000	0.000
199	A	205	SER	0	-0.035	-0.015	15.014	0.021	0.021	0.000	0.000	0.000	0.000
200	A	206	PRO	0	0.044	0.029	16.042	0.030	0.030	0.000	0.000	0.000	0.000
201	A	207	LEU	0	0.069	0.033	19.044	0.021	0.021	0.000	0.000	0.000	0.000
202	A	208	TYR	0	-0.041	-0.012	20.357	0.025	0.025	0.000	0.000	0.000	0.000
203	A	209	CYS	0	-0.070	-0.038	19.214	0.029	0.029	0.000	0.000	0.000	0.000
204	A	210	GLN	0	-0.025	0.004	22.130	0.014	0.014	0.000	0.000	0.000	0.000
205	A	211	LYS	1	0.987	0.987	24.656	0.033	0.033	0.000	0.000	0.000	0.000
206	A	212	ARG	1	1.006	1.009	24.159	-0.095	-0.095	0.000	0.000	0.000	0.000
207	A	213	GLN	0	-0.017	-0.030	21.839	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	214	GLN	0	0.013	0.011	27.107	0.008	0.008	0.000	0.000	0.000	0.000
209	A	215	GLU	-1	-0.920	-0.961	29.922	0.033	0.033	0.000	0.000	0.000	0.000
210	A	216	ILE	0	-0.078	-0.037	27.050	0.004	0.004	0.000	0.000	0.000	0.000
211	A	217	LEU	0	0.025	-0.001	29.440	0.002	0.002	0.000	0.000	0.000	0.000
212	A	218	SER	0	-0.008	0.012	32.538	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	219	SER	0	-0.047	-0.034	34.805	0.000	0.000	0.000	0.000	0.000	0.000
214	A	220	ALA	0	-0.008	-0.009	33.529	0.000	0.000	0.000	0.000	0.000	0.000
215	A	221	ILE	0	0.034	0.023	35.681	0.000	0.000	0.000	0.000	0.000	0.000
216	A	222	LYS	1	0.953	0.991	37.951	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	223	MET	0	-0.062	-0.012	36.398	0.001	0.001	0.000	0.000	0.000	0.000
218	A	224	LEU	0	-0.014	0.016	37.604	0.002	0.002	0.000	0.000	0.000	0.000
219	A	225	LYS	1	0.868	0.935	41.253	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	226	ASN	0	-0.019	-0.037	43.704	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	227	LYS	1	0.908	0.948	43.913	0.000	0.000	0.000	0.000	0.000	0.000
222	A	228	GLY	0	-0.006	0.022	41.661	0.001	0.001	0.000	0.000	0.000	0.000
223	A	229	GLN	0	-0.029	-0.038	37.375	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	230	LEU	0	0.026	0.013	32.563	0.006	0.006	0.000	0.000	0.000	0.000
225	A	231	ILE	0	-0.010	-0.003	29.510	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	232	TYR	0	-0.041	-0.029	24.510	0.017	0.017	0.000	0.000	0.000	0.000
227	A	233	SER	0	0.028	-0.008	24.030	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	234	THR	0	0.016	0.020	19.643	0.015	0.015	0.000	0.000	0.000	0.000
229	A	235	CYS	0	-0.042	-0.022	16.880	0.006	0.006	0.000	0.000	0.000	0.000
230	A	236	THR	0	-0.014	-0.031	15.691	0.024	0.024	0.000	0.000	0.000	0.000
231	A	237	PHE	0	0.023	0.010	11.839	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	238	ALA	0	0.029	0.021	16.591	-0.022	-0.022	0.000	0.000	0.000	0.000
233	A	239	PRO	0	0.025	0.006	18.181	0.027	0.027	0.000	0.000	0.000	0.000
234	A	240	GLU	-1	-0.796	-0.902	20.165	-0.171	-0.171	0.000	0.000	0.000	0.000
235	A	241	GLU	-1	-0.690	-0.792	18.831	0.004	0.004	0.000	0.000	0.000	0.000
236	A	242	ASN	0	-0.006	0.001	19.781	0.044	0.044	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-0.679	-0.821	23.238	-0.114	-0.114	0.000	0.000	0.000	0.000
238	A	244	GLU	-1	-0.871	-0.924	24.967	-0.112	-0.112	0.000	0.000	0.000	0.000
239	A	245	ILE	0	-0.048	-0.003	25.922	0.010	0.010	0.000	0.000	0.000	0.000
240	A	246	ILE	0	-0.047	-0.037	27.744	0.009	0.009	0.000	0.000	0.000	0.000
241	A	247	SER	0	0.028	0.010	29.635	0.002	0.002	0.000	0.000	0.000	0.000
242	A	248	TRP	0	0.077	0.039	31.026	0.008	0.008	0.000	0.000	0.000	0.000
243	A	249	LEU	0	-0.059	-0.040	31.557	0.006	0.006	0.000	0.000	0.000	0.000
244	A	250	VAL	0	-0.031	-0.026	34.194	0.004	0.004	0.000	0.000	0.000	0.000
245	A	251	GLU	-1	-0.899	-0.936	34.641	-0.054	-0.054	0.000	0.000	0.000	0.000
246	A	252	ASN	0	-0.099	-0.042	35.601	0.003	0.003	0.000	0.000	0.000	0.000
247	A	253	TYR	0	-0.027	-0.016	36.003	0.008	0.008	0.000	0.000	0.000	0.000
248	A	254	PRO	0	-0.006	0.024	39.878	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	255	VAL	0	-0.027	-0.030	36.339	0.004	0.004	0.000	0.000	0.000	0.000
250	A	256	THR	0	0.012	0.017	38.663	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	257	ILE	0	0.002	0.006	32.289	0.005	0.005	0.000	0.000	0.000	0.000
252	A	258	GLU	-1	-0.891	-0.959	34.946	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	259	GLU	-1	-0.919	-0.954	34.084	-0.033	-0.033	0.000	0.000	0.000	0.000
254	A	260	ILE	0	-0.035	-0.033	29.857	0.008	0.008	0.000	0.000	0.000	0.000
255	A	261	PRO	0	-0.029	-0.008	32.522	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	262	LEU	0	0.015	-0.005	28.506	0.008	0.008	0.000	0.000	0.000	0.000
257	A	263	THR	0	-0.016	0.006	32.568	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	264	GLN	0	-0.019	-0.002	25.345	0.000	0.000	0.000	0.000	0.000	0.000
259	A	265	SER	0	0.011	0.000	28.005	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	266	VAL	0	-0.026	-0.009	24.128	0.004	0.004	0.000	0.000	0.000	0.000
261	A	267	SER	0	-0.010	-0.008	21.541	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	268	SER	0	-0.017	-0.007	23.821	0.012	0.012	0.000	0.000	0.000	0.000
263	A	269	GLY	0	-0.018	-0.004	24.210	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	270	ARG	1	0.897	0.949	19.964	0.226	0.226	0.000	0.000	0.000	0.000
265	A	271	SER	0	0.024	0.013	25.820	0.002	0.002	0.000	0.000	0.000	0.000
266	A	272	GLU	-1	-0.882	-0.955	25.146	-0.158	-0.158	0.000	0.000	0.000	0.000
267	A	273	TRP	0	-0.089	-0.051	18.996	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	274	GLY	0	0.001	-0.004	25.476	0.005	0.005	0.000	0.000	0.000	0.000
269	A	275	SER	0	-0.043	-0.033	28.569	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	276	VAL	0	-0.027	-0.002	32.190	0.006	0.006	0.000	0.000	0.000	0.000
271	A	277	ALA	0	0.006	-0.004	33.132	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	278	GLY	0	0.011	-0.008	34.315	0.004	0.004	0.000	0.000	0.000	0.000
273	A	279	LEU	0	0.051	0.024	28.474	0.005	0.005	0.000	0.000	0.000	0.000
274	A	280	GLU	-1	-0.873	-0.914	28.974	-0.069	-0.069	0.000	0.000	0.000	0.000
275	A	281	LYS	1	0.902	0.955	29.911	0.041	0.041	0.000	0.000	0.000	0.000
276	A	282	THR	0	-0.104	-0.051	27.344	0.007	0.007	0.000	0.000	0.000	0.000
277	A	283	ILE	0	0.033	0.016	24.220	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	284	ARG	1	0.683	0.800	18.445	0.156	0.156	0.000	0.000	0.000	0.000
279	A	285	ILE	0	-0.031	-0.006	18.424	0.004	0.004	0.000	0.000	0.000	0.000
280	A	286	TRP	0	0.019	-0.011	14.818	0.002	0.002	0.000	0.000	0.000	0.000
281	A	287	PRO	0	0.001	0.010	12.041	0.008	0.008	0.000	0.000	0.000	0.000
282	A	288	HIS	0	-0.041	-0.048	13.102	0.004	0.004	0.000	0.000	0.000	0.000
283	A	289	LYS	1	0.919	0.976	14.760	0.184	0.184	0.000	0.000	0.000	0.000
284	A	290	ASP	-1	-0.812	-0.899	18.284	-0.082	-0.082	0.000	0.000	0.000	0.000
285	A	291	GLN	0	-0.013	-0.008	18.365	0.022	0.022	0.000	0.000	0.000	0.000
286	A	292	GLY	0	-0.008	-0.044	18.118	0.005	0.005	0.000	0.000	0.000	0.000
287	A	293	GLU	-1	-0.802	-0.897	12.654	0.242	0.242	0.000	0.000	0.000	0.000
288	A	294	GLY	0	0.060	0.035	14.110	-0.038	-0.038	0.000	0.000	0.000	0.000
289	A	295	HIS	0	-0.069	-0.047	16.465	0.050	0.050	0.000	0.000	0.000	0.000
290	A	296	PHE	0	0.027	0.042	19.711	-0.028	-0.028	0.000	0.000	0.000	0.000
291	A	297	VAL	0	-0.004	-0.017	22.317	0.023	0.023	0.000	0.000	0.000	0.000
292	A	298	ALA	0	0.035	0.024	25.993	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	299	LYS	1	0.928	0.975	29.306	0.009	0.009	0.000	0.000	0.000	0.000
294	A	300	LEU	0	0.006	0.007	31.960	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	301	THR	0	-0.031	-0.003	35.704	0.008	0.008	0.000	0.000	0.000	0.000
296	A	302	PHE	0	-0.004	0.013	39.414	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	303	HIS	0	-0.008	-0.022	41.109	0.003	0.003	0.000	0.000	0.000	0.000
298	A	304	GLY	0	0.026	0.016	43.951	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	305	GLN	0	-0.031	-0.022	45.731	0.003	0.003	0.000	0.000	0.000	0.000
300	A	306	ASN	0	-0.026	-0.007	42.193	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	307	GLN	0	0.056	0.040	46.379	0.001	0.001	0.000	0.000	0.000	0.000
302	A	308	MET	0	-0.005	0.046	47.440	0.002	0.002	0.000	0.000	0.000	0.000
303	A	309	HIS	0	-0.011	0.002	49.450	0.001	0.001	0.000	0.000	0.000	0.000
304	A	319	LYS	1	0.959	0.960	55.598	-0.040	-0.040	0.000	0.000	0.000	0.000
305	A	320	VAL	0	0.014	0.012	52.613	0.002	0.002	0.000	0.000	0.000	0.000
306	A	321	GLN	0	0.033	0.014	54.941	0.002	0.002	0.000	0.000	0.000	0.000
307	A	322	MET	0	0.019	0.038	56.173	0.001	0.001	0.000	0.000	0.000	0.000
308	A	323	THR	0	-0.008	0.007	58.160	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	324	LYS	1	1.017	0.990	60.857	-0.032	-0.032	0.000	0.000	0.000	0.000
310	A	325	GLU	-1	-0.897	-0.956	61.617	0.041	0.041	0.000	0.000	0.000	0.000
311	A	326	GLN	0	0.008	0.013	56.419	0.000	0.000	0.000	0.000	0.000	0.000
312	A	327	GLU	-1	-0.893	-0.964	59.091	0.038	0.038	0.000	0.000	0.000	0.000
313	A	328	LYS	1	0.910	0.975	60.955	-0.035	-0.035	0.000	0.000	0.000	0.000
314	A	329	LEU	0	-0.019	-0.032	58.494	0.000	0.000	0.000	0.000	0.000	0.000
315	A	330	TRP	0	0.032	0.009	52.654	0.002	0.002	0.000	0.000	0.000	0.000
316	A	331	THR	0	0.030	0.020	57.843	0.000	0.000	0.000	0.000	0.000	0.000
317	A	332	GLU	-1	-0.961	-0.983	60.548	0.038	0.038	0.000	0.000	0.000	0.000
318	A	333	PHE	0	0.016	-0.003	52.322	0.000	0.000	0.000	0.000	0.000	0.000
319	A	334	SER	0	-0.057	-0.033	56.273	0.000	0.000	0.000	0.000	0.000	0.000
320	A	335	ASN	0	0.042	0.019	57.234	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	336	ASP	-1	-1.009	-0.988	58.761	0.043	0.043	0.000	0.000	0.000	0.000
322	A	337	PHE	0	-0.013	-0.036	50.536	0.001	0.001	0.000	0.000	0.000	0.000
323	A	338	HIS	0	-0.034	-0.008	55.389	0.000	0.000	0.000	0.000	0.000	0.000
324	A	339	TYR	0	-0.127	-0.095	49.700	0.001	0.001	0.000	0.000	0.000	0.000
325	A	340	GLU	-1	-0.919	-0.961	54.628	0.033	0.033	0.000	0.000	0.000	0.000
326	A	341	ALA	0	-0.059	-0.031	52.738	0.001	0.001	0.000	0.000	0.000	0.000
327	A	342	THR	0	-0.027	-0.020	50.754	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	343	GLY	0	-0.048	-0.021	50.569	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	344	ARG	1	0.924	0.961	51.511	-0.039	-0.039	0.000	0.000	0.000	0.000
330	A	345	LEU	0	0.035	0.016	51.511	0.003	0.003	0.000	0.000	0.000	0.000
331	A	346	LEU	0	-0.059	-0.028	49.744	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	347	VAL	0	0.010	0.007	51.223	0.003	0.003	0.000	0.000	0.000	0.000
333	A	348	PHE	0	0.008	-0.002	47.123	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	349	ASN	0	-0.055	-0.028	46.378	0.001	0.001	0.000	0.000	0.000	0.000
335	A	350	ASP	-1	-0.913	-0.951	49.891	0.060	0.060	0.000	0.000	0.000	0.000
336	A	351	HIS	1	0.790	0.869	45.505	-0.074	-0.074	0.000	0.000	0.000	0.000
337	A	352	LEU	0	0.031	0.022	49.091	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	353	TRP	0	-0.016	-0.020	41.834	0.005	0.005	0.000	0.000	0.000	0.000
339	A	354	GLU	-1	-0.710	-0.806	47.704	0.046	0.046	0.000	0.000	0.000	0.000
340	A	355	VAL	0	-0.049	-0.028	46.294	0.003	0.003	0.000	0.000	0.000	0.000
341	A	356	PRO	0	0.022	0.006	44.547	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	357	GLU	-1	-0.821	-0.930	47.882	0.036	0.036	0.000	0.000	0.000	0.000
343	A	358	LEU	0	-0.044	-0.026	46.566	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	359	ALA	0	-0.052	-0.010	45.930	0.000	0.000	0.000	0.000	0.000	0.000
345	A	360	PRO	0	0.041	0.027	45.332	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	361	SER	0	-0.012	-0.008	48.085	0.003	0.003	0.000	0.000	0.000	0.000
347	A	362	LEU	0	0.013	-0.007	43.858	0.001	0.001	0.000	0.000	0.000	0.000
348	A	363	ASP	-1	-0.881	-0.927	45.726	0.048	0.048	0.000	0.000	0.000	0.000
349	A	364	GLY	0	-0.032	-0.030	45.841	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	365	LEU	0	-0.059	-0.028	40.293	0.001	0.001	0.000	0.000	0.000	0.000
351	A	366	LYS	1	0.911	0.934	37.185	-0.086	-0.086	0.000	0.000	0.000	0.000
352	A	367	VAL	0	0.015	0.006	38.833	0.003	0.003	0.000	0.000	0.000	0.000
353	A	368	VAL	0	-0.078	-0.032	35.443	0.001	0.001	0.000	0.000	0.000	0.000
354	A	369	ARG	1	0.835	0.897	37.742	-0.094	-0.094	0.000	0.000	0.000	0.000
355	A	370	THR	0	0.036	0.019	40.121	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	371	GLY	0	0.036	0.020	42.309	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	372	LEU	0	-0.006	0.000	42.652	0.005	0.005	0.000	0.000	0.000	0.000
358	A	373	HIS	0	-0.056	-0.020	43.621	0.000	0.000	0.000	0.000	0.000	0.000
359	A	374	LEU	0	0.048	0.050	45.351	0.002	0.002	0.000	0.000	0.000	0.000
360	A	375	GLY	0	0.035	0.002	48.409	0.000	0.000	0.000	0.000	0.000	0.000
361	A	376	ASP	-1	-0.881	-0.899	47.388	0.073	0.073	0.000	0.000	0.000	0.000
362	A	377	PHE	0	0.038	0.025	50.537	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	378	LYS	1	0.891	0.932	49.141	-0.068	-0.068	0.000	0.000	0.000	0.000
364	A	379	LYS	1	0.964	0.953	55.144	-0.061	-0.061	0.000	0.000	0.000	0.000
365	A	380	ASN	0	0.028	0.034	58.404	0.000	0.000	0.000	0.000	0.000	0.000
366	A	381	ARG	1	0.900	0.960	54.032	-0.060	-0.060	0.000	0.000	0.000	0.000
367	A	382	PHE	0	0.066	0.033	51.707	0.001	0.001	0.000	0.000	0.000	0.000
368	A	383	GLU	-1	-1.008	-1.004	51.038	0.065	0.065	0.000	0.000	0.000	0.000
369	A	384	PRO	0	0.078	0.061	49.874	0.001	0.001	0.000	0.000	0.000	0.000
370	A	385	SER	0	-0.035	-0.055	44.979	0.003	0.003	0.000	0.000	0.000	0.000
371	A	386	TYR	0	0.031	0.005	37.266	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	387	ALA	0	0.021	-0.002	41.547	0.000	0.000	0.000	0.000	0.000	0.000
373	A	388	LEU	0	0.013	0.022	42.545	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	389	ALA	0	-0.011	0.004	44.264	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	390	LEU	0	-0.040	-0.017	38.134	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	391	ALA	0	0.007	0.017	41.390	0.001	0.001	0.000	0.000	0.000	0.000
377	A	392	THR	0	-0.047	-0.012	43.524	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	393	LYS	1	0.960	0.961	45.084	-0.049	-0.049	0.000	0.000	0.000	0.000
379	A	394	LYN	0	-0.002	0.011	46.737	0.000	0.000	0.000	0.000	0.000	0.000
380	A	395	ILE	0	0.033	-0.001	46.947	0.000	0.000	0.000	0.000	0.000	0.000
381	A	396	GLU	-1	-0.931	-0.969	50.718	0.041	0.041	0.000	0.000	0.000	0.000
382	A	397	ASN	0	-0.035	-0.018	53.723	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	398	ILE	0	0.008	0.025	50.176	0.000	0.000	0.000	0.000	0.000	0.000
384	A	399	PRO	0	0.010	0.012	54.584	0.000	0.000	0.000	0.000	0.000	0.000
385	A	400	CYS	0	-0.007	0.007	51.641	0.003	0.003	0.000	0.000	0.000	0.000
386	A	401	LEU	0	-0.052	-0.027	51.138	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	402	PRO	0	0.029	0.012	49.632	0.003	0.003	0.000	0.000	0.000	0.000
388	A	403	ILE	0	-0.017	-0.002	44.335	0.000	0.000	0.000	0.000	0.000	0.000
389	A	404	THR	0	0.030	0.021	46.708	0.001	0.001	0.000	0.000	0.000	0.000
390	A	405	GLN	0	0.083	0.014	40.680	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	406	LYS	1	0.985	0.999	42.399	-0.074	-0.074	0.000	0.000	0.000	0.000
392	A	407	GLU	-1	-0.758	-0.863	44.250	0.067	0.067	0.000	0.000	0.000	0.000
393	A	408	TRP	0	-0.005	0.004	35.717	0.002	0.002	0.000	0.000	0.000	0.000
394	A	409	GLN	0	0.007	-0.015	37.828	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	410	SER	0	0.018	0.012	41.084	0.003	0.003	0.000	0.000	0.000	0.000
396	A	411	TYR	0	-0.033	-0.018	42.423	0.002	0.002	0.000	0.000	0.000	0.000
397	A	412	THR	0	0.001	-0.010	38.052	0.003	0.003	0.000	0.000	0.000	0.000
398	A	413	ALA	0	0.006	0.019	39.209	0.007	0.007	0.000	0.000	0.000	0.000
399	A	414	GLY	0	-0.068	-0.057	40.704	0.001	0.001	0.000	0.000	0.000	0.000
400	A	415	GLU	-1	-0.973	-0.981	43.467	0.088	0.088	0.000	0.000	0.000	0.000
401	A	416	THR	0	-0.092	-0.048	46.367	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	417	PHE	0	0.068	0.037	48.074	0.001	0.001	0.000	0.000	0.000	0.000
403	A	418	GLN	0	0.009	0.000	50.801	0.000	0.000	0.000	0.000	0.000	0.000
404	A	419	ARG	1	0.763	0.845	50.972	-0.057	-0.057	0.000	0.000	0.000	0.000
405	A	420	ASP	-1	-0.853	-0.907	55.953	0.045	0.045	0.000	0.000	0.000	0.000
406	A	421	GLY	0	0.044	0.006	59.407	0.000	0.000	0.000	0.000	0.000	0.000
407	A	422	ASN	0	-0.096	-0.064	60.071	0.003	0.003	0.000	0.000	0.000	0.000
408	A	423	GLN	0	0.069	0.044	57.743	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	424	GLY	0	0.013	0.018	57.629	0.000	0.000	0.000	0.000	0.000	0.000
410	A	425	TRP	0	-0.006	-0.019	50.735	0.002	0.002	0.000	0.000	0.000	0.000
411	A	426	VAL	0	0.031	0.019	51.571	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	427	LEU	0	0.023	0.021	46.276	0.004	0.004	0.000	0.000	0.000	0.000
413	A	428	LEU	0	-0.027	-0.025	46.125	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	429	VAL	0	0.039	0.013	45.904	0.003	0.003	0.000	0.000	0.000	0.000
415	A	430	LEU	0	-0.040	-0.013	40.771	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	431	ASP	-1	-0.783	-0.823	43.848	0.060	0.060	0.000	0.000	0.000	0.000
417	A	432	LYS	1	0.995	0.976	44.373	-0.050	-0.050	0.000	0.000	0.000	0.000
418	A	433	ILE	0	-0.026	-0.013	39.124	0.000	0.000	0.000	0.000	0.000	0.000
419	A	434	PRO	0	0.012	0.015	42.698	0.001	0.001	0.000	0.000	0.000	0.000
420	A	435	VAL	0	-0.047	-0.016	40.887	0.005	0.005	0.000	0.000	0.000	0.000
421	A	436	GLY	0	0.048	0.003	41.832	0.006	0.006	0.000	0.000	0.000	0.000
422	A	437	PHE	0	0.017	0.028	44.283	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	438	GLY	0	0.013	0.015	47.393	0.004	0.004	0.000	0.000	0.000	0.000
424	A	439	LYS	1	0.901	0.960	49.881	-0.056	-0.056	0.000	0.000	0.000	0.000
425	A	440	GLN	0	0.014	0.015	53.398	0.000	0.000	0.000	0.000	0.000	0.000
426	A	441	VAL	0	-0.062	-0.030	55.828	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	442	LYS	1	0.935	0.938	58.456	-0.041	-0.041	0.000	0.000	0.000	0.000
428	A	443	GLY	0	0.044	0.039	59.208	0.000	0.000	0.000	0.000	0.000	0.000
429	A	444	THR	0	-0.051	-0.003	54.850	0.002	0.002	0.000	0.000	0.000	0.000
430	A	445	VAL	0	0.021	0.010	50.497	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	446	LYS	1	0.935	0.958	51.342	-0.057	-0.057	0.000	0.000	0.000	0.000
432	A	447	ASN	0	-0.003	0.006	44.286	0.001	0.001	0.000	0.000	0.000	0.000
433	A	448	PHE	0	-0.048	-0.031	46.629	0.000	0.000	0.000	0.000	0.000	0.000
434	A	449	PHE	0	0.034	0.044	37.192	0.000	0.000	0.000	0.000	0.000	0.000
435	A	450	PRO	0	0.008	0.001	39.491	0.000	0.000	0.000	0.000	0.000	0.000
436	A	451	LYS	1	0.970	0.958	39.947	-0.085	-0.085	0.000	0.000	0.000	0.000
437	A	452	GLY	0	-0.033	-0.011	37.432	0.003	0.003	0.000	0.000	0.000	0.000
438	A	453	LEU	0	0.008	0.005	34.427	0.008	0.008	0.000	0.000	0.000	0.000
439	A	454	ARG	1	0.863	0.959	35.885	-0.097	-0.097	0.000	0.000	0.000	0.000
440	A	455	PHE	0	-0.050	-0.007	34.451	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:THR)