FMO DATABASE

FMODB ID: 6YMGZ

Calculation Name: 2CSU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CSU

Chain ID: A

ChEMBL ID:

UniProt ID: O58493

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	435
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7533741.298625
FMO2-HF: Nuclear repulsion	7366214.066917
FMO2-HF: Total energy	-167527.231708
FMO2-MP2: Total energy	-168013.609477

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.
-4.792	-0.973	1.709	-2.33	-3.198	-0.001

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 : 0.030 / 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	ASP	-1	-0.804	-0.906	3.437	-1.753	0.889	0.000	-1.228	-1.413	0.001
4	A	4	TYR	0	0.001	0.001	2.207	-0.421	0.221	1.684	-0.981	-1.345	-0.003
5	A	5	PHE	0	-0.005	-0.007	6.047	0.264	0.264	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.018	0.005	8.087	0.225	0.225	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.053	-0.005	9.271	0.180	0.180	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.007	0.021	10.228	0.148	0.148	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.956	0.964	10.774	-0.747	-0.747	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.025	0.019	12.926	-0.051	-0.051	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.022	-0.007	13.559	0.058	0.058	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.018	0.009	15.512	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.017	0.010	17.157	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.010	0.002	18.068	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.034	-0.008	21.253	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.018	0.020	23.712	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.005	0.002	25.160	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.078	0.036	28.867	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.947	-0.976	31.978	0.054	0.054	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.034	-0.015	31.733	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.954	0.991	32.390	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.917	0.969	29.111	-0.093	-0.093	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.084	0.036	25.150	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.049	0.012	24.275	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.082	-0.020	25.227	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.799	-0.926	26.239	0.013	0.013	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.017	0.011	20.175	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.000	-0.016	22.241	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.911	0.967	23.691	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.028	-0.018	22.668	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.029	-0.010	17.809	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.890	0.964	21.419	-0.048	-0.048	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.956	-0.975	23.431	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.045	-0.009	14.282	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.893	0.921	20.477	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.914	0.968	14.951	0.188	0.188	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.026	0.009	16.251	0.027	0.027	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.907	0.978	17.288	-0.222	-0.222	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.039	0.032	17.645	0.032	0.032	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.052	-0.048	18.315	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.023	0.011	21.012	0.015	0.015	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.034	0.010	20.932	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.032	-0.060	23.768	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.036	0.006	27.009	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.824	0.906	29.183	-0.107	-0.107	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.863	-0.914	29.898	0.093	0.093	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.922	-0.942	30.582	0.140	0.140	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.859	-0.931	30.268	0.091	0.091	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.029	-0.007	27.480	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.055	-0.040	27.862	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.010	-0.029	30.583	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.066	-0.023	25.554	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.966	0.993	27.657	-0.157	-0.157	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.003	-0.014	26.269	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.030	-0.021	23.877	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.988	0.984	25.798	-0.162	-0.162	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.006	-0.030	23.201	0.010	0.010	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.011	0.000	17.280	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.901	0.942	19.669	-0.328	-0.328	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.898	-0.948	21.427	0.262	0.262	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.082	-0.033	19.101	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.028	-0.018	20.731	0.033	0.033	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.850	-0.911	17.859	0.383	0.383	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.940	-0.970	13.973	0.613	0.613	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.067	-0.029	13.509	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.828	-0.932	8.479	0.859	0.859	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.002	0.010	9.031	0.079	0.079	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.033	0.025	11.363	-0.061	-0.061	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.004	-0.004	14.056	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.025	-0.015	16.636	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.010	0.013	18.969	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.007	0.025	22.250	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.003	0.002	24.712	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.988	1.002	25.118	-0.153	-0.153	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.900	0.957	25.423	-0.126	-0.126	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.005	-0.018	25.488	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.065	0.039	19.886	0.018	0.018	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.995	1.001	20.434	-0.259	-0.259	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.822	-0.913	20.469	0.346	0.346	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.065	-0.019	20.358	0.013	0.013	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.022	0.010	14.170	0.021	0.021	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.028	0.010	16.429	0.071	0.071	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.009	0.033	17.982	0.030	0.030	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.055	-0.029	14.252	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.044	0.002	13.724	0.076	0.076	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.920	-0.982	14.618	0.489	0.489	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.806	0.925	15.668	-0.477	-0.477	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.024	0.026	12.797	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.064	-0.031	10.865	0.113	0.113	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.933	0.979	5.638	-1.790	-1.790	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.002	-0.003	7.330	0.186	0.186	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.000	-0.011	8.345	-0.141	-0.141	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.039	0.033	11.930	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.025	-0.002	14.119	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.014	-0.005	17.152	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.085	-0.079	19.907	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.056	0.031	21.551	0.014	0.014	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.059	-0.040	24.091	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.022	-0.012	21.923	0.016	0.016	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.030	0.025	22.174	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.758	-0.885	23.451	0.097	0.097	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.093	-0.047	25.449	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.044	0.018	27.395	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.970	-0.988	26.883	0.113	0.113	0.000	0.000	0.000	0.000
105	A	105	GLH	0	-0.041	-0.048	26.700	0.010	0.010	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.052	0.026	25.830	0.018	0.018	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.945	0.965	22.632	-0.073	-0.073	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.964	1.000	21.731	-0.156	-0.156	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.864	-0.912	22.123	0.228	0.228	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.811	-0.922	18.350	0.238	0.238	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.928	0.959	17.679	-0.319	-0.319	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.969	-0.984	17.310	0.458	0.458	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.018	-0.004	16.985	0.046	0.046	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.023	0.011	12.101	0.068	0.068	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.922	-0.957	13.047	0.579	0.579	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.019	-0.021	14.674	0.070	0.070	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.009	-0.012	11.061	0.052	0.052	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.014	-0.016	9.567	0.129	0.129	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.927	0.987	10.821	-0.491	-0.491	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.058	-0.028	12.178	-0.060	-0.060	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.001	0.023	8.187	0.054	0.054	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.071	-0.016	6.897	0.292	0.292	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.729	0.835	4.045	-3.827	-3.292	0.025	-0.121	-0.440	0.001
124	A	124	ILE	0	0.019	-0.006	7.948	-0.325	-0.325	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.017	0.002	9.184	-0.055	-0.055	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.017	0.039	12.029	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.066	-0.045	15.449	0.036	0.036	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.002	-0.013	17.958	-0.037	-0.037	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.059	0.012	17.087	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.024	-0.017	19.113	0.013	0.013	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.042	0.011	16.623	0.009	0.009	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.045	-0.021	11.789	-0.033	-0.033	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.056	-0.013	15.401	0.040	0.040	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.026	-0.062	12.888	-0.110	-0.110	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.008	-0.029	15.872	0.034	0.034	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.041	-0.019	15.378	0.069	0.069	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.055	-0.030	14.727	0.024	0.024	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.863	-0.921	17.865	-0.089	-0.089	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.067	-0.018	13.269	0.037	0.037	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.082	0.071	17.705	-0.058	-0.058	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.023	0.023	15.779	0.037	0.037	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.025	-0.068	17.808	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.024	-0.012	20.572	0.012	0.012	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.013	-0.001	22.924	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.014	0.013	24.479	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.051	0.017	21.437	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.011	0.000	22.457	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.947	0.969	23.945	0.126	0.126	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.961	0.981	20.622	0.246	0.246	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.016	0.012	21.275	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.066	-0.037	19.107	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.028	0.038	19.418	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.028	0.019	14.784	0.025	0.025	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.018	-0.014	16.928	0.020	0.020	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.007	0.010	12.768	0.010	0.010	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.002	-0.014	16.557	0.024	0.024	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.056	0.028	18.494	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.034	0.033	19.719	0.031	0.031	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.020	-0.002	21.902	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.011	0.003	22.735	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.018	0.014	24.916	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.026	0.006	22.499	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.022	0.004	23.394	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.006	0.000	25.625	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.009	0.005	24.765	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.018	0.025	23.106	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.017	-0.024	25.879	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.750	0.878	29.321	0.133	0.133	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.009	-0.027	26.159	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.003	0.011	27.218	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.928	0.964	29.865	0.079	0.079	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.886	-0.922	31.539	-0.130	-0.130	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.931	-0.977	31.011	-0.148	-0.148	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.019	0.026	27.465	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.036	-0.001	24.667	0.012	0.012	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.055	-0.032	19.645	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.018	0.009	16.293	0.049	0.049	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.852	0.903	10.690	0.988	0.988	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.010	0.012	15.871	0.019	0.019	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.006	-0.002	11.775	0.012	0.012	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.011	0.019	14.939	0.024	0.024	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.049	0.003	13.071	0.026	0.026	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.030	0.026	15.380	0.059	0.059	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.084	-0.077	18.615	-0.043	-0.043	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.121	-0.042	13.700	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.027	-0.009	15.122	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.798	-0.880	9.438	1.419	1.419	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.025	0.002	6.665	-0.034	-0.034	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.854	-0.936	9.122	-0.331	-0.331	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.035	-0.014	10.339	-0.141	-0.141	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.046	-0.020	10.071	-0.142	-0.142	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.750	-0.870	5.051	0.481	0.481	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.000	0.000	6.669	-0.576	-0.576	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.058	-0.024	8.870	-0.172	-0.172	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.944	-0.981	6.049	-1.922	-1.922	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.014	-0.007	5.123	0.113	0.113	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.001	-0.010	6.925	0.160	0.160	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.042	-0.012	10.280	0.241	0.241	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.866	-0.930	8.833	-1.649	-1.649	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.063	-0.046	9.156	0.095	0.095	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.879	-0.933	11.230	-0.522	-0.522	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.916	-0.961	14.188	-0.582	-0.582	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.781	-0.806	13.039	-0.821	-0.821	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.990	1.004	15.974	0.321	0.321	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.008	0.013	18.841	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.012	0.003	14.039	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.013	0.020	17.804	0.044	0.044	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.011	-0.029	15.702	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.023	0.018	19.622	0.026	0.026	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.040	-0.020	19.144	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.857	-0.953	21.581	-0.050	-0.050	0.000	0.000	0.000	0.000
212	A	212	GLY	0	-0.041	-0.055	21.379	0.008	0.008	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.009	0.025	16.543	0.010	0.010	0.000	0.000	0.000	0.000
214	A	214	ARG	1	1.004	1.003	15.429	-0.072	-0.072	0.000	0.000	0.000	0.000
215	A	215	ASN	0	0.036	0.013	13.454	-0.034	-0.034	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.053	0.018	15.162	-0.055	-0.055	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.954	0.985	15.833	0.285	0.285	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.911	0.955	6.753	0.350	0.350	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.062	0.018	12.884	-0.099	-0.099	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.016	0.014	14.404	-0.067	-0.067	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.954	-0.983	14.018	-0.482	-0.482	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.019	-0.001	9.805	-0.047	-0.047	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.026	0.008	12.693	-0.058	-0.058	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.933	0.970	15.539	0.360	0.360	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.893	0.950	9.686	1.131	1.131	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.035	0.017	11.839	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.067	-0.020	14.573	0.025	0.025	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.915	0.958	17.518	0.514	0.514	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.837	0.929	12.198	1.255	1.255	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.789	0.856	13.538	1.034	1.034	0.000	0.000	0.000	0.000
231	A	231	PRO	0	-0.010	0.022	18.003	-0.027	-0.027	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.002	-0.007	15.153	-0.033	-0.033	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.016	-0.001	19.363	0.039	0.039	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.008	-0.006	20.866	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.004	0.023	22.549	0.018	0.018	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.821	0.914	24.006	0.125	0.125	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.050	0.034	25.771	0.010	0.010	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.009	-0.011	27.963	0.002	0.002	0.000	0.000	0.000	0.000
239	A	257	SER	0	0.016	-0.008	27.793	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	258	TRP	0	0.076	0.020	27.842	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	259	LYS	1	1.013	1.010	29.116	0.109	0.109	0.000	0.000	0.000	0.000
242	A	260	ILE	0	-0.021	-0.022	26.730	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	261	TYR	0	0.016	0.010	21.327	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	262	GLU	-1	-0.839	-0.910	24.865	-0.193	-0.193	0.000	0.000	0.000	0.000
245	A	263	ALA	0	-0.053	-0.027	26.532	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	264	ALA	0	-0.009	-0.009	22.518	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	265	PHE	0	0.019	-0.013	20.048	-0.027	-0.027	0.000	0.000	0.000	0.000
248	A	266	LYS	1	0.983	0.990	22.846	0.176	0.176	0.000	0.000	0.000	0.000
249	A	267	GLN	0	-0.017	-0.004	24.169	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	268	SER	0	-0.074	-0.038	18.971	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	269	GLY	0	0.084	0.032	19.869	-0.048	-0.048	0.000	0.000	0.000	0.000
252	A	270	VAL	0	-0.065	-0.008	19.162	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	271	LEU	0	0.008	0.010	21.807	0.039	0.039	0.000	0.000	0.000	0.000
254	A	272	VAL	0	-0.030	-0.026	24.107	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	273	ALA	0	0.005	0.024	26.480	0.006	0.006	0.000	0.000	0.000	0.000
256	A	274	ASN	0	-0.044	-0.042	28.280	0.001	0.001	0.000	0.000	0.000	0.000
257	A	275	THR	0	0.026	0.007	30.462	0.010	0.010	0.000	0.000	0.000	0.000
258	A	276	ILE	0	0.044	0.009	27.781	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	277	ASP	-1	-0.783	-0.903	28.410	-0.149	-0.149	0.000	0.000	0.000	0.000
260	A	278	GLU	-1	-0.853	-0.863	30.321	-0.167	-0.167	0.000	0.000	0.000	0.000
261	A	279	MET	0	-0.023	-0.019	23.675	-0.017	-0.017	0.000	0.000	0.000	0.000
262	A	280	LEU	0	-0.019	-0.019	24.813	-0.025	-0.025	0.000	0.000	0.000	0.000
263	A	281	SER	0	-0.016	-0.060	26.775	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	282	MET	0	-0.040	-0.018	26.636	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	283	ALA	0	0.010	0.009	22.610	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	284	ARG	1	0.870	0.937	23.861	0.164	0.164	0.000	0.000	0.000	0.000
267	A	285	ALA	0	0.045	0.028	25.690	0.012	0.012	0.000	0.000	0.000	0.000
268	A	286	PHE	0	-0.023	-0.015	23.236	0.000	0.000	0.000	0.000	0.000	0.000
269	A	287	SER	0	-0.076	-0.039	23.900	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	288	GLN	0	-0.020	-0.013	25.742	0.016	0.016	0.000	0.000	0.000	0.000
271	A	289	PRO	0	0.075	0.053	26.919	-0.024	-0.024	0.000	0.000	0.000	0.000
272	A	290	LEU	0	-0.020	-0.020	24.598	0.007	0.007	0.000	0.000	0.000	0.000
273	A	291	PRO	0	-0.001	0.013	28.950	0.010	0.010	0.000	0.000	0.000	0.000
274	A	292	ARG	1	0.960	0.969	32.037	0.173	0.173	0.000	0.000	0.000	0.000
275	A	293	GLY	0	0.028	0.011	34.162	0.005	0.005	0.000	0.000	0.000	0.000
276	A	294	ASN	0	-0.016	-0.015	35.350	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	295	LYS	1	0.888	0.953	37.035	0.143	0.143	0.000	0.000	0.000	0.000
278	A	296	VAL	0	0.023	0.007	37.970	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	297	ALA	0	0.024	0.019	40.489	0.008	0.008	0.000	0.000	0.000	0.000
280	A	298	ILE	0	0.012	0.004	41.854	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	299	MET	0	-0.013	0.018	43.200	0.004	0.004	0.000	0.000	0.000	0.000
282	A	300	THR	0	-0.022	-0.022	44.648	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	301	ASN	0	0.032	0.023	47.085	0.000	0.000	0.000	0.000	0.000	0.000
284	A	302	ALA	0	-0.003	-0.007	48.885	0.005	0.005	0.000	0.000	0.000	0.000
285	A	303	GLY	0	0.101	0.049	49.355	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	304	GLY	0	-0.036	-0.009	49.914	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	305	PRO	0	0.064	0.005	45.581	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	306	GLY	0	0.054	0.049	45.257	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	307	VAL	0	-0.030	-0.019	46.127	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	308	LEU	0	0.030	0.024	44.797	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	309	THR	0	0.007	-0.013	40.619	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	310	ALA	0	-0.038	-0.026	42.070	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	311	ASP	-1	-0.893	-0.943	43.395	-0.093	-0.093	0.000	0.000	0.000	0.000
294	A	312	GLU	-1	-0.905	-0.970	39.414	-0.117	-0.117	0.000	0.000	0.000	0.000
295	A	313	LEU	0	-0.015	-0.010	37.887	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	314	ASP	-1	-0.930	-0.943	39.295	-0.113	-0.113	0.000	0.000	0.000	0.000
297	A	315	LYS	1	0.851	0.939	39.241	0.106	0.106	0.000	0.000	0.000	0.000
298	A	316	ARG	1	0.851	0.928	31.742	0.163	0.163	0.000	0.000	0.000	0.000
299	A	317	GLY	0	-0.069	-0.027	35.933	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	318	LEU	0	-0.052	-0.027	35.180	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	319	LYS	1	0.909	0.947	38.557	0.125	0.125	0.000	0.000	0.000	0.000
302	A	320	LEU	0	0.016	0.013	41.541	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	321	ALA	0	-0.006	0.000	43.046	0.002	0.002	0.000	0.000	0.000	0.000
304	A	322	THR	0	-0.059	-0.015	44.795	0.004	0.004	0.000	0.000	0.000	0.000
305	A	323	LEU	0	0.000	-0.003	46.649	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	324	GLU	-1	-0.921	-0.976	48.901	-0.094	-0.094	0.000	0.000	0.000	0.000
307	A	325	GLU	-1	-0.851	-0.957	51.276	-0.072	-0.072	0.000	0.000	0.000	0.000
308	A	326	LYS	1	0.930	0.981	51.931	0.090	0.090	0.000	0.000	0.000	0.000
309	A	327	THR	0	0.015	0.011	48.290	0.002	0.002	0.000	0.000	0.000	0.000
310	A	328	ILE	0	-0.024	-0.014	51.480	0.001	0.001	0.000	0.000	0.000	0.000
311	A	329	GLU	-1	-0.979	-0.999	53.647	-0.065	-0.065	0.000	0.000	0.000	0.000
312	A	330	GLU	-1	-0.935	-0.963	52.026	-0.081	-0.081	0.000	0.000	0.000	0.000
313	A	331	LEU	0	-0.013	0.005	49.646	0.002	0.002	0.000	0.000	0.000	0.000
314	A	332	ARG	1	0.904	0.949	53.711	0.070	0.070	0.000	0.000	0.000	0.000
315	A	333	SER	0	-0.103	-0.051	56.358	0.003	0.003	0.000	0.000	0.000	0.000
316	A	334	PHE	0	-0.040	-0.028	50.818	0.002	0.002	0.000	0.000	0.000	0.000
317	A	335	LEU	0	-0.004	0.017	52.014	0.000	0.000	0.000	0.000	0.000	0.000
318	A	336	PRO	0	-0.018	-0.016	55.963	0.002	0.002	0.000	0.000	0.000	0.000
319	A	337	PRO	0	0.049	0.007	58.686	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	338	MET	0	-0.066	-0.030	59.753	0.000	0.000	0.000	0.000	0.000	0.000
321	A	339	ALA	0	0.021	0.029	54.965	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	340	ALA	0	-0.033	-0.005	53.109	0.001	0.001	0.000	0.000	0.000	0.000
323	A	341	VAL	0	0.051	0.021	52.511	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	342	LYS	1	0.942	0.981	52.493	0.078	0.078	0.000	0.000	0.000	0.000
325	A	343	ASN	0	0.041	0.003	47.983	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	344	PRO	0	-0.072	-0.026	47.384	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	345	VAL	0	0.027	-0.004	47.770	0.004	0.004	0.000	0.000	0.000	0.000
328	A	346	ASP	-1	-0.932	-0.971	48.924	-0.079	-0.079	0.000	0.000	0.000	0.000
329	A	347	MET	0	-0.007	0.002	46.872	0.004	0.004	0.000	0.000	0.000	0.000
330	A	348	ILE	0	0.015	0.015	52.083	0.001	0.001	0.000	0.000	0.000	0.000
331	A	349	ALA	0	0.072	0.034	52.951	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	350	SER	0	-0.058	-0.040	53.701	0.001	0.001	0.000	0.000	0.000	0.000
333	A	351	ALA	0	-0.048	-0.014	50.380	0.000	0.000	0.000	0.000	0.000	0.000
334	A	352	ARG	1	0.942	0.940	51.002	0.061	0.061	0.000	0.000	0.000	0.000
335	A	353	GLY	0	0.028	0.013	47.279	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	354	GLU	-1	-0.908	-0.971	47.521	-0.082	-0.082	0.000	0.000	0.000	0.000
337	A	355	ASP	-1	-0.833	-0.908	49.458	-0.074	-0.074	0.000	0.000	0.000	0.000
338	A	356	TYR	0	-0.016	-0.038	44.161	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	357	TYR	0	-0.063	-0.050	44.147	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	358	ARG	1	0.929	0.970	45.467	0.072	0.072	0.000	0.000	0.000	0.000
341	A	359	THR	0	0.038	0.013	46.604	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	360	ALA	0	0.030	0.010	41.816	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	361	LYS	1	0.908	0.970	42.888	0.092	0.092	0.000	0.000	0.000	0.000
344	A	362	LEU	0	-0.019	-0.015	44.136	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	363	LEU	0	-0.013	-0.010	43.668	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	364	LEU	0	-0.023	-0.014	38.024	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	365	GLN	0	-0.009	-0.018	41.043	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	366	ASP	-1	-0.771	-0.868	43.627	-0.106	-0.106	0.000	0.000	0.000	0.000
349	A	367	PRO	0	-0.043	-0.028	43.017	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	368	ASN	0	-0.042	-0.014	42.802	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	369	VAL	0	-0.052	-0.009	40.142	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	370	ASP	-1	-0.856	-0.927	36.611	-0.165	-0.165	0.000	0.000	0.000	0.000
353	A	371	MET	0	-0.061	-0.030	34.239	-0.014	-0.014	0.000	0.000	0.000	0.000
354	A	372	LEU	0	-0.014	0.013	37.138	0.011	0.011	0.000	0.000	0.000	0.000
355	A	373	ILE	0	0.003	-0.004	37.641	-0.007	-0.007	0.000	0.000	0.000	0.000
356	A	374	ALA	0	0.013	-0.003	39.190	0.008	0.008	0.000	0.000	0.000	0.000
357	A	375	ILE	0	-0.012	-0.014	40.645	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	376	CYS	0	-0.042	-0.005	43.181	0.005	0.005	0.000	0.000	0.000	0.000
359	A	377	VAL	0	0.009	-0.003	44.456	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	378	VAL	0	0.030	0.012	44.204	0.002	0.002	0.000	0.000	0.000	0.000
361	A	379	PRO	0	-0.016	0.009	47.247	0.003	0.003	0.000	0.000	0.000	0.000
362	A	380	THR	0	-0.007	-0.015	50.360	0.000	0.000	0.000	0.000	0.000	0.000
363	A	381	PHE	0	0.026	0.010	52.545	0.003	0.003	0.000	0.000	0.000	0.000
364	A	382	ALA	0	0.002	-0.010	54.872	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	383	GLY	0	-0.005	0.004	55.735	0.000	0.000	0.000	0.000	0.000	0.000
366	A	384	MET	0	-0.062	0.019	50.965	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	385	THR	0	-0.002	-0.012	47.617	0.001	0.001	0.000	0.000	0.000	0.000
368	A	386	LEU	0	-0.018	-0.030	45.411	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	387	THR	0	-0.048	-0.058	42.191	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	388	GLU	-1	-0.766	-0.854	43.418	-0.075	-0.075	0.000	0.000	0.000	0.000
371	A	389	HIS	0	0.014	-0.006	44.840	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	390	ALA	0	0.044	0.022	39.700	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	391	GLU	-1	-0.871	-0.906	40.664	-0.092	-0.092	0.000	0.000	0.000	0.000
374	A	392	GLY	0	-0.012	-0.011	41.744	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	393	ILE	0	-0.008	-0.006	38.271	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	394	ILE	0	0.005	-0.008	36.592	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	395	ARG	1	0.871	0.938	38.400	0.085	0.085	0.000	0.000	0.000	0.000
378	A	396	ALA	0	0.018	0.008	40.893	0.000	0.000	0.000	0.000	0.000	0.000
379	A	397	VAL	0	0.014	0.018	34.643	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	398	LYS	1	0.911	0.952	35.979	0.122	0.122	0.000	0.000	0.000	0.000
381	A	399	GLU	-1	-0.855	-0.923	37.293	-0.101	-0.101	0.000	0.000	0.000	0.000
382	A	400	VAL	0	-0.028	-0.015	39.379	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	401	ASN	0	-0.058	-0.009	34.778	-0.011	-0.011	0.000	0.000	0.000	0.000
384	A	402	ASN	0	-0.013	0.010	35.759	-0.009	-0.009	0.000	0.000	0.000	0.000
385	A	403	GLU	-1	-0.919	-0.998	28.923	-0.261	-0.261	0.000	0.000	0.000	0.000
386	A	404	LYS	1	0.792	0.916	32.198	0.137	0.137	0.000	0.000	0.000	0.000
387	A	405	PRO	0	-0.011	0.011	31.196	0.004	0.004	0.000	0.000	0.000	0.000
388	A	406	VAL	0	0.000	-0.027	32.856	0.015	0.015	0.000	0.000	0.000	0.000
389	A	407	LEU	0	-0.039	-0.016	31.768	-0.008	-0.008	0.000	0.000	0.000	0.000
390	A	408	ALA	0	0.034	0.037	35.198	0.011	0.011	0.000	0.000	0.000	0.000
391	A	409	MET	0	-0.064	-0.035	36.711	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	410	PHE	0	0.023	0.008	39.308	0.007	0.007	0.000	0.000	0.000	0.000
393	A	411	MET	0	0.019	0.014	41.053	0.000	0.000	0.000	0.000	0.000	0.000
394	A	412	ALA	0	0.119	0.014	42.791	0.003	0.003	0.000	0.000	0.000	0.000
395	A	413	GLY	0	-0.061	0.005	42.371	0.005	0.005	0.000	0.000	0.000	0.000
396	A	414	TYR	0	0.004	-0.014	42.185	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	415	VAL	0	-0.039	-0.016	43.595	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	416	SER	0	0.037	0.023	40.903	0.001	0.001	0.000	0.000	0.000	0.000
399	A	417	GLU	-1	-0.930	-0.954	37.995	-0.096	-0.096	0.000	0.000	0.000	0.000
400	A	418	LYS	1	0.968	0.981	38.414	0.064	0.064	0.000	0.000	0.000	0.000
401	A	419	ALA	0	0.017	0.013	39.049	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	420	LYS	1	0.930	0.984	33.019	0.136	0.136	0.000	0.000	0.000	0.000
403	A	421	GLU	-1	-0.907	-0.938	34.270	-0.109	-0.109	0.000	0.000	0.000	0.000
404	A	422	LEU	0	-0.042	-0.023	34.011	-0.008	-0.008	0.000	0.000	0.000	0.000
405	A	423	LEU	0	-0.001	0.004	35.072	-0.005	-0.005	0.000	0.000	0.000	0.000
406	A	424	GLU	-1	-0.729	-0.873	30.105	-0.197	-0.197	0.000	0.000	0.000	0.000
407	A	425	LYS	1	0.864	0.948	30.026	0.106	0.106	0.000	0.000	0.000	0.000
408	A	426	ASN	0	-0.126	-0.087	31.057	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	427	GLY	0	0.013	0.026	28.620	-0.006	-0.006	0.000	0.000	0.000	0.000
410	A	428	ILE	0	-0.012	0.002	29.443	-0.009	-0.009	0.000	0.000	0.000	0.000
411	A	429	PRO	0	-0.022	0.010	28.982	0.010	0.010	0.000	0.000	0.000	0.000
412	A	430	THR	0	0.000	-0.014	31.378	0.012	0.012	0.000	0.000	0.000	0.000
413	A	431	TYR	0	-0.114	-0.086	30.002	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	432	GLU	-1	-0.861	-0.936	35.911	-0.092	-0.092	0.000	0.000	0.000	0.000
415	A	433	ARG	1	0.853	0.923	35.068	0.122	0.122	0.000	0.000	0.000	0.000
416	A	434	PRO	0	0.013	0.010	38.337	-0.008	-0.008	0.000	0.000	0.000	0.000
417	A	435	GLU	-1	-0.766	-0.904	37.366	-0.115	-0.115	0.000	0.000	0.000	0.000
418	A	436	ASP	-1	-0.865	-0.929	34.161	-0.149	-0.149	0.000	0.000	0.000	0.000
419	A	437	VAL	0	-0.001	-0.002	33.786	-0.014	-0.014	0.000	0.000	0.000	0.000
420	A	438	ALA	0	0.013	0.016	34.970	-0.010	-0.010	0.000	0.000	0.000	0.000
421	A	439	SER	0	-0.036	-0.033	31.659	-0.008	-0.008	0.000	0.000	0.000	0.000
422	A	440	ALA	0	-0.011	0.009	30.303	-0.015	-0.015	0.000	0.000	0.000	0.000
423	A	441	ALA	0	0.045	0.009	30.807	-0.014	-0.014	0.000	0.000	0.000	0.000
424	A	442	TYR	0	-0.056	-0.034	29.581	-0.008	-0.008	0.000	0.000	0.000	0.000
425	A	443	ALA	0	-0.012	-0.016	26.972	-0.009	-0.009	0.000	0.000	0.000	0.000
426	A	444	LEU	0	0.012	0.008	27.575	-0.020	-0.020	0.000	0.000	0.000	0.000
427	A	445	VAL	0	0.015	0.005	29.057	-0.007	-0.007	0.000	0.000	0.000	0.000
428	A	446	GLU	-1	-0.945	-0.988	27.513	-0.241	-0.241	0.000	0.000	0.000	0.000
429	A	447	GLN	0	0.030	0.021	21.107	0.002	0.002	0.000	0.000	0.000	0.000
430	A	448	ALA	0	0.010	0.007	25.419	-0.021	-0.021	0.000	0.000	0.000	0.000
431	A	449	LYS	1	0.915	0.956	27.961	0.205	0.205	0.000	0.000	0.000	0.000
432	A	450	ASN	0	-0.033	0.014	22.693	0.019	0.019	0.000	0.000	0.000	0.000
433	A	451	VAL	0	-0.089	-0.042	22.238	-0.014	-0.014	0.000	0.000	0.000	0.000
434	A	452	GLY	0	-0.030	-0.007	24.346	0.004	0.004	0.000	0.000	0.000	0.000
435	A	453	ILE	0	-0.069	-0.028	27.372	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)