FMO DATABASE

FMODB ID: 535LZ

Calculation Name: 4KP2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KP2

Chain ID: A

ChEMBL ID:

UniProt ID: Q58409

Base Structure: X-ray

Registration Date: 2023-03-14

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	418
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7478280.704785
FMO2-HF: Nuclear repulsion	7314577.798843
FMO2-HF: Total energy	-163702.905942
FMO2-MP2: Total energy	-164170.436171

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:1:MET)

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

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.
-25.498	-26.813	33.14	-11.259	-20.561	-0.034

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.013

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	3	LEU	0	0.051	0.021	3.028	-2.911	-0.376	0.147	-1.405	-1.277	0.000
4	A	4	VAL	0	0.005	-0.010	5.708	0.220	0.220	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.807	-0.911	2.464	-8.070	-4.601	2.805	-2.470	-3.805	-0.023
6	A	6	LYS	1	0.895	0.956	2.155	-7.653	-8.032	10.105	-3.215	-6.511	0.010
7	A	7	ILE	0	-0.065	-0.030	2.965	1.224	0.066	0.018	1.479	-0.339	0.000
8	A	8	LEU	0	-0.018	-0.022	5.629	0.157	0.157	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.060	0.030	2.562	-1.790	-0.699	1.281	-0.849	-1.523	-0.005
10	A	10	LYS	1	0.901	0.963	4.698	-0.101	-0.011	-0.001	-0.008	-0.080	0.000
11	A	11	LYS	1	0.833	0.926	6.776	0.330	0.330	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.012	0.008	7.214	0.089	0.089	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.015	0.000	7.967	0.106	0.106	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.049	-0.031	6.886	0.157	0.157	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.958	-0.983	3.213	-0.997	-0.359	0.055	-0.112	-0.580	0.000
16	A	16	VAL	0	-0.021	-0.001	3.235	0.597	0.981	0.015	-0.074	-0.325	0.000
17	A	17	CYS	0	-0.043	-0.028	3.063	-3.627	-2.577	0.102	-0.508	-0.643	-0.005
18	A	18	ALA	0	-0.020	-0.025	5.584	0.642	0.642	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.097	-0.048	8.343	0.169	0.169	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.804	-0.904	8.444	-1.215	-1.215	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.114	-0.071	10.745	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.027	0.023	8.530	0.015	0.015	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.891	-0.951	12.383	-0.295	-0.295	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.057	-0.030	11.201	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.877	-0.937	13.750	-0.190	-0.190	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.083	-0.067	15.159	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.876	-0.934	14.623	-0.162	-0.162	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.056	-0.039	17.890	0.029	0.029	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.029	0.034	20.228	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	30	MET	0	0.016	0.024	22.846	0.014	0.014	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.033	0.038	25.501	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.085	0.049	28.433	0.011	0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.786	-0.896	31.375	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.022	-0.011	33.816	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.028	-0.038	29.326	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.020	0.001	31.632	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.011	-0.005	32.576	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.031	-0.021	32.947	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.038	0.024	29.474	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.001	0.005	31.338	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.932	0.943	33.902	0.064	0.064	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.027	0.019	31.732	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.015	0.010	29.828	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.846	0.923	32.634	0.065	0.065	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.945	-0.959	35.033	-0.072	-0.072	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.081	-0.014	28.309	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.009	0.001	30.811	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.890	-0.941	32.950	-0.079	-0.079	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.139	-0.081	32.186	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.011	-0.004	28.859	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.070	0.044	21.676	0.009	0.009	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.011	-0.020	24.367	0.013	0.013	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.034	0.010	26.402	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.912	-0.941	26.718	-0.051	-0.051	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.897	0.954	20.592	0.111	0.111	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.021	0.004	23.757	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.006	-0.006	25.607	0.010	0.010	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.053	-0.014	27.827	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.034	0.008	30.646	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.056	-0.030	32.305	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.726	-0.868	31.808	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	62	HIS	1	0.808	0.888	30.637	0.060	0.060	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.057	-0.021	35.763	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.045	0.019	38.095	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.027	-0.024	40.714	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.008	-0.011	43.059	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.086	0.061	41.670	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.001	-0.007	43.999	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.041	0.008	45.841	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.974	0.979	43.376	0.035	0.035	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.040	0.031	41.447	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.011	0.001	41.757	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.940	-0.981	43.903	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.024	0.000	38.635	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.002	-0.003	38.937	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.940	0.979	40.113	0.037	0.037	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.043	0.016	38.988	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.024	-0.011	35.891	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.035	-0.019	36.786	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.955	-0.970	39.378	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.014	0.020	30.199	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.011	0.004	34.153	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.886	0.937	35.865	0.040	0.040	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.906	0.950	37.010	0.061	0.061	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.021	-0.003	32.881	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.014	0.026	33.666	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.024	-0.009	30.241	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.985	0.977	32.194	0.039	0.039	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.014	0.030	27.400	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.008	-0.021	30.667	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	HIS	0	0.007	0.004	30.984	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.977	0.978	34.578	0.022	0.022	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.069	0.019	37.009	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.010	-0.012	38.286	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.953	-0.982	34.651	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.011	0.011	33.797	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.041	-0.025	29.548	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.009	0.008	27.123	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	HIS	0	-0.005	-0.046	24.560	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.027	0.011	25.562	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.012	0.003	27.878	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.017	-0.011	22.486	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.038	0.016	23.316	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.835	-0.925	24.357	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.073	-0.039	26.409	0.012	0.012	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.019	-0.007	23.417	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.025	0.010	18.165	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.017	-0.003	17.790	0.019	0.019	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.030	0.001	14.390	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.081	-0.048	10.606	0.018	0.018	0.000	0.000	0.000	0.000
111	A	111	MET	0	-0.003	0.042	11.457	-0.058	-0.058	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.024	0.021	12.089	-0.037	-0.037	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.018	-0.022	14.099	0.028	0.028	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.022	0.009	17.433	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.054	0.016	19.582	0.022	0.022	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.027	0.020	22.869	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.855	-0.939	24.703	-0.066	-0.066	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.031	-0.011	23.999	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	HIS	1	0.802	0.887	23.262	0.069	0.069	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.049	0.018	19.795	0.016	0.016	0.000	0.000	0.000	0.000
121	A	121	CYS	0	-0.044	-0.007	18.102	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.013	0.006	18.246	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.071	-0.027	18.591	0.021	0.021	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.072	0.048	15.136	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.008	-0.012	14.886	0.014	0.014	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.045	-0.022	17.032	0.021	0.021	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.054	0.036	12.694	0.034	0.034	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.032	-0.009	11.761	0.013	0.013	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.031	0.021	10.179	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.054	0.033	12.258	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.032	-0.005	15.222	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.019	-0.011	17.828	0.015	0.015	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.019	-0.013	17.347	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.008	-0.004	23.046	0.018	0.018	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.005	-0.019	26.520	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.009	0.001	26.954	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.838	-0.926	22.769	-0.202	-0.202	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.063	-0.022	22.256	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.001	0.013	25.559	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.057	0.024	21.317	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.002	0.004	19.953	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.043	-0.067	23.191	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.016	-0.006	26.222	0.010	0.010	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.011	0.005	22.989	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.009	-0.003	21.782	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.890	-0.925	18.134	-0.276	-0.276	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.066	-0.050	16.296	0.024	0.024	0.000	0.000	0.000	0.000
148	A	148	TRP	0	0.028	0.032	16.386	-0.063	-0.063	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.052	-0.019	11.793	0.052	0.052	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.905	0.942	12.994	0.394	0.394	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.008	0.021	6.743	0.167	0.167	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.030	0.003	9.718	0.094	0.094	0.000	0.000	0.000	0.000
153	A	153	LYS	1	1.012	1.001	8.862	0.027	0.027	0.000	0.000	0.000	0.000
154	A	154	THR	0	0.017	0.010	7.372	-0.075	-0.075	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.029	-0.004	9.492	0.184	0.184	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.806	0.899	9.616	-0.239	-0.239	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.035	-0.030	11.899	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.781	-0.871	12.953	0.206	0.206	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.008	-0.030	15.680	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.018	-0.016	18.318	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.041	0.010	20.962	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.852	0.897	23.705	-0.080	-0.080	0.000	0.000	0.000	0.000
163	A	163	ASN	0	0.043	0.014	27.560	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.967	-0.964	29.921	0.047	0.047	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.033	-0.014	32.507	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.015	0.008	29.229	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.025	-0.063	30.138	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.067	0.012	25.332	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.830	0.933	26.158	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.731	-0.836	28.382	0.015	0.015	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.038	0.027	23.217	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.027	-0.010	22.378	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.031	-0.021	24.411	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.933	0.960	25.493	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.027	0.012	19.860	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	CYS	0	-0.070	-0.055	22.455	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.736	0.888	24.323	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.809	-0.885	22.014	0.050	0.050	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.058	0.000	18.012	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.067	0.031	21.621	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.821	0.878	23.205	0.018	0.018	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.904	0.940	23.154	0.058	0.058	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.005	0.025	20.980	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.054	0.025	16.996	0.016	0.016	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.019	-0.012	17.339	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.094	-0.048	16.843	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.037	-0.001	12.403	-0.043	-0.043	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.003	0.005	10.808	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.002	-0.010	12.331	0.052	0.052	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.771	-0.883	7.998	-0.178	-0.178	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.002	-0.009	12.201	0.054	0.054	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.013	-0.005	13.439	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.077	0.057	14.429	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.830	-0.910	16.580	0.098	0.098	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.003	0.009	19.716	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.025	0.004	17.026	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.910	0.954	15.657	-0.180	-0.180	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.050	-0.038	19.102	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	MET	0	-0.065	0.003	21.814	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.804	-0.902	22.902	0.041	0.041	0.000	0.000	0.000	0.000
201	A	201	MET	0	0.012	-0.017	19.759	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.859	-0.919	23.526	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.000	-0.002	24.766	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.859	0.888	18.052	-0.088	-0.088	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.017	0.001	20.379	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.054	-0.028	22.513	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.001	-0.008	19.465	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	CYS	0	-0.017	0.031	17.384	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	209	ASN	0	0.001	0.015	19.324	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	210	MET	0	-0.049	-0.036	22.596	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.069	0.036	18.125	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.014	0.008	20.184	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.889	-0.940	22.103	-0.054	-0.054	0.000	0.000	0.000	0.000
214	A	214	MET	0	-0.001	0.019	19.638	0.012	0.012	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.031	-0.016	21.231	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.005	0.014	17.588	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.886	0.934	15.172	0.273	0.273	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.010	-0.054	13.073	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.017	0.022	14.970	0.006	0.006	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.053	-0.028	9.923	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.016	-0.012	13.065	0.018	0.018	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.868	-0.935	9.884	0.255	0.255	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.013	0.019	12.460	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.838	-0.921	14.544	0.170	0.170	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.768	-0.909	17.199	0.176	0.176	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.021	0.044	20.727	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.002	-0.020	17.732	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	228	TYR	0	-0.006	-0.015	16.004	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.869	-0.939	21.982	0.076	0.076	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.061	-0.030	23.557	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.045	-0.037	20.028	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.917	0.979	24.701	-0.074	-0.074	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.863	0.924	27.725	-0.025	-0.025	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.898	-0.937	27.422	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.803	0.885	21.452	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.000	0.019	28.607	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.005	-0.012	28.128	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.064	0.026	27.804	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.917	-0.951	26.726	0.077	0.077	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.954	-0.967	26.182	0.079	0.079	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.882	-0.959	24.269	0.059	0.059	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.001	-0.012	22.097	0.009	0.009	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.005	0.003	20.833	0.022	0.022	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.879	0.935	20.210	-0.055	-0.055	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.004	0.005	17.529	0.009	0.009	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.812	0.904	16.051	-0.191	-0.191	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.883	0.959	15.950	-0.099	-0.099	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.856	-0.931	12.509	0.319	0.319	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.886	0.963	11.786	-0.309	-0.309	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.006	0.004	6.563	0.174	0.174	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.055	-0.020	8.399	-0.255	-0.255	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.023	-0.016	4.728	0.428	0.547	-0.001	-0.019	-0.098	0.000
253	A	253	ASN	0	-0.013	0.005	5.422	0.111	0.111	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.895	0.934	5.304	-0.586	-0.586	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.888	-0.936	7.095	0.365	0.365	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.985	-0.994	3.845	-0.073	0.379	0.000	-0.206	-0.245	-0.001
257	A	257	ALA	0	-0.037	-0.024	1.998	-3.169	-9.666	18.506	-7.619	-4.389	-0.013
258	A	258	ASN	0	-0.017	-0.001	2.945	-0.378	-3.555	0.109	3.752	-0.684	0.003
259	A	259	TYR	0	-0.019	-0.016	5.615	-0.210	-0.142	-0.001	-0.005	-0.062	0.000
260	A	260	TYR	0	-0.054	-0.026	8.102	-0.168	-0.168	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.895	0.933	10.950	-0.288	-0.288	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.834	-0.909	9.798	0.642	0.642	0.000	0.000	0.000	0.000
263	A	263	ILE	0	-0.020	-0.012	13.532	-0.025	-0.025	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.895	-0.953	16.263	0.157	0.157	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.077	-0.040	18.533	-0.012	-0.012	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.881	-0.925	21.756	0.066	0.066	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.010	-0.023	24.753	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.028	-0.033	26.697	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.894	-0.926	29.092	0.047	0.047	0.000	0.000	0.000	0.000
270	A	270	MET	0	-0.065	-0.015	27.939	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.861	-0.938	31.312	0.022	0.022	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.776	-0.863	32.348	0.021	0.021	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.114	-0.089	29.716	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	VAL	0	0.024	0.002	33.008	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.051	-0.034	32.003	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.023	-0.004	33.858	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	PRO	0	-0.027	0.020	35.364	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	HIS	0	-0.012	-0.014	36.313	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	HIS	0	0.003	-0.030	30.983	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.044	0.031	27.983	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.829	-0.918	27.270	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	282	ASN	0	0.023	0.031	28.838	0.006	0.006	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.021	0.015	30.056	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.947	1.004	32.681	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	PRO	0	0.066	0.037	34.402	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.003	-0.005	35.644	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.008	-0.005	38.239	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.899	-0.950	38.709	0.014	0.014	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.105	-0.062	38.878	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.883	-0.930	41.601	0.011	0.011	0.000	0.000	0.000	0.000
291	A	291	GLY	0	-0.028	-0.017	43.827	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.089	-0.053	43.370	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.895	-0.945	45.823	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.076	-0.033	43.273	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	ASN	0	0.069	0.036	46.408	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	GLN	0	-0.021	-0.025	42.771	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.017	0.025	40.996	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	PHE	0	-0.042	-0.019	35.516	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	ILE	0	-0.002	-0.017	36.883	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.064	0.019	34.921	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.009	0.011	31.709	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	302	CYS	0	-0.015	-0.015	26.333	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.067	-0.044	27.281	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	ASN	0	0.026	-0.018	28.355	0.003	0.003	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.054	0.036	31.174	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.842	0.935	27.296	0.008	0.008	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.035	0.002	32.267	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.026	-0.007	30.461	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.781	-0.881	31.323	0.004	0.004	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.005	-0.002	34.236	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	ARG	1	0.917	0.941	35.601	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.887	-0.941	35.796	0.020	0.020	0.000	0.000	0.000	0.000
313	A	313	ALA	0	0.009	-0.007	38.003	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	ALA	0	0.001	-0.009	39.942	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.909	0.957	39.864	-0.021	-0.021	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.030	-0.018	39.683	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	LEU	0	0.015	0.012	44.232	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.919	0.972	44.675	-0.015	-0.015	0.000	0.000	0.000	0.000
319	A	319	GLY	0	-0.056	-0.019	47.893	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.900	0.952	49.517	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.902	-0.951	51.154	0.002	0.002	0.000	0.000	0.000	0.000
322	A	322	VAL	0	-0.074	-0.041	47.764	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	HIS	0	0.006	0.009	50.064	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.907	0.938	51.818	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.902	-0.943	53.079	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.029	-0.001	46.728	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.916	0.980	47.412	0.012	0.012	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.033	0.009	42.722	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	ILE	0	-0.020	0.000	41.857	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	VAL	0	0.004	0.001	40.065	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	ILE	0	-0.049	-0.018	37.483	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	PRO	0	0.007	0.021	36.747	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.037	0.006	31.553	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	334	SER	0	-0.015	-0.022	32.354	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	335	LYS	1	1.037	1.031	34.419	0.015	0.015	0.000	0.000	0.000	0.000
336	A	336	LYS	1	0.898	0.959	31.080	0.001	0.001	0.000	0.000	0.000	0.000
337	A	337	VAL	0	0.015	0.003	32.829	0.003	0.003	0.000	0.000	0.000	0.000
338	A	338	PHE	0	-0.010	-0.004	35.815	0.002	0.002	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.017	0.000	39.254	0.002	0.002	0.000	0.000	0.000	0.000
340	A	340	GLN	0	-0.029	-0.019	34.680	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.058	0.038	38.896	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.020	-0.013	40.641	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.903	0.956	43.049	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.873	-0.921	39.817	0.016	0.016	0.000	0.000	0.000	0.000
345	A	345	GLY	0	0.004	0.008	43.770	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	ILE	0	-0.023	-0.024	39.846	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	ILE	0	0.007	-0.003	41.654	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	ASP	-1	-0.880	-0.939	44.975	0.002	0.002	0.000	0.000	0.000	0.000
349	A	349	ILE	0	-0.045	-0.024	45.203	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	PHE	0	0.010	0.010	40.553	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	VAL	0	0.007	-0.001	46.459	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	LYS	1	0.876	0.937	49.486	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.029	0.033	48.324	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	GLY	0	0.032	0.024	50.394	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	ALA	0	-0.069	-0.033	45.396	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	MET	0	-0.036	-0.032	46.470	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	ILE	0	-0.017	-0.007	43.393	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	358	CYS	0	-0.014	-0.007	42.240	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	359	THR	0	-0.013	-0.020	39.968	0.002	0.002	0.000	0.000	0.000	0.000
360	A	360	PRO	0	-0.031	-0.007	37.062	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.036	0.021	35.286	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	362	CYS	0	-0.078	-0.023	33.153	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	GLY	0	0.000	0.012	35.280	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	364	PRO	0	0.026	0.021	38.269	0.002	0.002	0.000	0.000	0.000	0.000
365	A	365	CYS	0	-0.019	-0.042	34.242	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	LEU	0	-0.039	-0.033	32.387	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	367	GLY	0	0.074	0.057	36.708	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	368	ALA	0	-0.040	-0.017	38.004	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	HIS	0	-0.042	-0.031	40.064	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	GLN	0	0.044	0.040	40.730	0.002	0.002	0.000	0.000	0.000	0.000
371	A	371	GLY	0	0.047	0.012	42.541	0.002	0.002	0.000	0.000	0.000	0.000
372	A	372	VAL	0	-0.063	-0.040	43.681	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	LEU	0	-0.007	0.000	42.050	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	ALA	0	0.027	0.003	45.845	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	GLU	-1	-0.908	-0.977	47.817	-0.017	-0.017	0.000	0.000	0.000	0.000
376	A	376	GLY	0	-0.001	-0.002	48.166	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.874	-0.924	46.942	-0.012	-0.012	0.000	0.000	0.000	0.000
378	A	378	ILE	0	0.011	-0.010	43.112	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	379	CYS	0	-0.099	-0.033	40.565	0.001	0.001	0.000	0.000	0.000	0.000
380	A	380	LEU	0	0.028	0.023	37.975	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	SER	0	0.054	-0.002	35.624	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	THR	0	0.043	0.035	33.455	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	THR	0	-0.054	0.001	31.940	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	384	ASN	0	0.033	-0.026	26.972	0.003	0.003	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.892	0.966	29.328	0.053	0.053	0.000	0.000	0.000	0.000
386	A	386	ASN	0	0.041	-0.018	31.775	0.002	0.002	0.000	0.000	0.000	0.000
387	A	387	PHE	0	-0.053	-0.022	29.324	0.001	0.001	0.000	0.000	0.000	0.000
388	A	388	LYS	1	1.009	1.003	35.283	0.025	0.025	0.000	0.000	0.000	0.000
389	A	389	GLY	0	0.051	0.036	38.888	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.840	0.946	32.522	0.044	0.044	0.000	0.000	0.000	0.000
391	A	391	MET	0	0.019	-0.009	37.177	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	392	GLY	0	0.052	0.039	40.607	0.002	0.002	0.000	0.000	0.000	0.000
393	A	393	HIS	0	0.058	0.061	43.716	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	394	ILE	0	-0.005	0.029	41.756	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	ASN	0	-0.066	-0.040	43.824	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	396	SER	0	-0.050	-0.042	43.561	0.001	0.001	0.000	0.000	0.000	0.000
397	A	397	TYR	0	-0.042	-0.028	41.625	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	398	ILE	0	-0.029	-0.016	36.766	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	TYR	0	0.066	0.026	37.302	0.001	0.001	0.000	0.000	0.000	0.000
400	A	400	LEU	0	-0.066	-0.020	31.243	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	401	ALA	0	0.080	0.042	33.998	0.003	0.003	0.000	0.000	0.000	0.000
402	A	402	SER	0	0.052	0.031	33.080	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	403	PRO	0	0.021	-0.005	33.152	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	404	LYS	1	0.896	0.963	36.028	-0.022	-0.022	0.000	0.000	0.000	0.000
405	A	405	ILE	0	0.050	0.023	35.744	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	406	ALA	0	-0.022	-0.008	37.967	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	407	ALA	0	0.023	0.008	39.794	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	408	ILE	0	-0.007	-0.004	41.343	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	409	SER	0	0.009	-0.017	41.895	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	ALA	0	-0.012	0.004	44.169	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	411	VAL	0	-0.020	0.004	45.857	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	LYS	1	0.840	0.920	47.586	-0.009	-0.009	0.000	0.000	0.000	0.000
413	A	413	GLY	0	0.045	0.028	48.284	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	TYR	0	-0.022	-0.008	46.669	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	ILE	0	-0.003	-0.004	40.459	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	THR	0	-0.007	-0.003	43.071	0.001	0.001	0.000	0.000	0.000	0.000
417	A	417	ASN	0	-0.007	-0.031	38.512	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	418	LYS	1	0.913	0.971	41.893	-0.014	-0.014	0.000	0.000	0.000	0.000

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