FMO DATABASE

FMODB ID: R5NG8

Calculation Name: 2CSU-A-Xray319

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: 2021-09-07

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	438
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7551592.773722
FMO2-HF: Nuclear repulsion	7383875.625557
FMO2-HF: Total energy	-167717.148165
FMO2-MP2: Total energy	-168204.141856

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.
-4.598	-1.008	2.177	-2.5	-3.267	-0.003

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 : 0.032 / q_NPA : -0.012

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	-0.805	-0.907	3.414	-1.761	0.859	0.007	-1.218	-1.409	0.001
4	A	4	TYR	0	0.004	0.004	2.139	-0.268	0.217	2.152	-1.174	-1.462	-0.005
5	A	5	PHE	0	-0.004	-0.006	6.141	0.243	0.243	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.017	0.004	8.159	0.212	0.212	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.051	-0.003	9.102	0.180	0.180	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.010	0.019	10.174	0.162	0.162	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.958	0.965	10.545	-0.807	-0.807	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.023	0.019	12.866	-0.060	-0.060	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.022	-0.008	13.490	0.066	0.066	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.022	0.010	15.438	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.011	0.009	17.082	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.012	0.003	17.991	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.034	-0.009	21.176	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.020	0.021	23.638	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.005	0.002	25.086	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.082	0.037	28.793	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.947	-0.976	31.905	0.060	0.060	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.032	-0.015	31.662	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.954	0.992	32.324	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.919	0.969	29.040	-0.101	-0.101	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.083	0.035	25.164	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.048	0.011	24.204	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.080	-0.019	25.157	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.802	-0.928	26.176	0.020	0.020	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.011	0.013	20.106	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.006	-0.018	22.176	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.906	0.965	23.623	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.018	-0.014	22.612	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.030	-0.011	17.748	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.884	0.963	21.358	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.952	-0.973	23.381	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.042	-0.008	14.237	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.891	0.920	20.427	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.912	0.967	14.789	0.191	0.191	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.025	0.008	16.201	0.030	0.030	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.908	0.978	17.238	-0.241	-0.241	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.042	0.033	17.582	0.037	0.037	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.054	-0.049	18.249	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.022	0.012	20.939	0.016	0.016	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.030	0.009	20.856	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.029	-0.060	23.692	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.034	0.005	26.932	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.826	0.907	29.107	-0.116	-0.116	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.861	-0.914	29.822	0.101	0.101	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.926	-0.944	30.507	0.150	0.150	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.859	-0.929	30.195	0.100	0.100	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.029	-0.008	27.407	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.053	-0.040	27.794	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.011	-0.028	30.516	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.068	-0.025	25.486	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.970	0.994	27.588	-0.168	-0.168	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.006	-0.015	26.196	0.011	0.011	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.031	-0.022	23.804	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.992	0.986	25.722	-0.173	-0.173	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.009	-0.031	23.127	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.014	0.000	17.204	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.901	0.943	19.597	-0.344	-0.344	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.899	-0.949	21.356	0.278	0.278	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.084	-0.034	19.028	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.027	-0.018	20.666	0.035	0.035	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.850	-0.911	17.801	0.415	0.415	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.940	-0.969	13.922	0.658	0.658	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.066	-0.029	13.434	-0.047	-0.047	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.828	-0.932	8.413	0.973	0.973	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.003	0.009	8.957	0.095	0.095	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.035	0.025	11.289	-0.075	-0.075	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.004	-0.005	13.982	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.024	-0.014	16.563	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.002	0.011	18.896	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.013	0.026	22.178	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.004	0.001	24.642	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.992	1.003	25.223	-0.158	-0.158	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.897	0.957	25.509	-0.133	-0.133	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.007	-0.017	25.415	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.062	0.037	19.845	0.020	0.020	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.998	1.002	20.404	-0.265	-0.265	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.822	-0.913	20.434	0.363	0.363	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.065	-0.019	20.283	0.015	0.015	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.021	0.010	14.143	0.026	0.026	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.028	0.010	16.378	0.077	0.077	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.007	0.034	17.919	0.033	0.033	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.053	-0.029	14.178	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.044	0.003	13.657	0.085	0.085	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.926	-0.984	14.541	0.514	0.514	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.810	0.927	15.599	-0.511	-0.511	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.025	0.026	12.704	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.066	-0.032	10.790	0.131	0.131	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.934	0.979	5.580	-1.975	-1.975	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.005	-0.004	7.258	0.175	0.175	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.001	-0.011	8.270	-0.160	-0.160	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.041	0.033	11.858	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.023	-0.001	14.084	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.012	-0.004	17.261	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.085	-0.078	20.017	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.057	0.031	21.663	0.014	0.014	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.060	-0.040	24.204	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.022	-0.012	22.030	0.017	0.017	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.028	0.024	22.281	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.756	-0.883	23.557	0.100	0.100	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.095	-0.047	25.557	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.044	0.018	27.498	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.967	-0.987	26.982	0.115	0.115	0.000	0.000	0.000	0.000
105	A	105	GLH	0	-0.041	-0.048	26.789	0.011	0.011	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.053	0.027	25.914	0.019	0.019	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.944	0.964	22.726	-0.073	-0.073	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.965	1.001	21.816	-0.159	-0.159	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.865	-0.912	22.189	0.235	0.235	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.803	-0.919	18.441	0.242	0.242	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.921	0.958	17.756	-0.321	-0.321	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.966	-0.983	17.368	0.468	0.468	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.023	-0.005	17.032	0.050	0.050	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.026	0.012	12.171	0.075	0.075	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.921	-0.957	13.084	0.586	0.586	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.022	-0.022	14.683	0.074	0.074	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.010	-0.012	11.047	0.061	0.061	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.012	-0.015	9.636	0.145	0.145	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.926	0.986	10.822	-0.508	-0.508	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.059	-0.029	12.130	-0.058	-0.058	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.001	0.024	8.160	0.076	0.076	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.075	-0.017	6.843	0.326	0.326	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.730	0.834	4.131	-3.633	-3.148	0.018	-0.108	-0.396	0.001
124	A	124	ILE	0	0.017	-0.007	8.028	-0.328	-0.328	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.021	0.002	9.292	-0.071	-0.071	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.014	0.038	12.143	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.063	-0.044	15.560	0.035	0.035	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.003	-0.013	18.070	-0.040	-0.040	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.060	0.011	17.199	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.027	-0.016	19.226	0.014	0.014	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.037	0.010	16.728	0.009	0.009	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.043	-0.020	11.740	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.056	-0.013	15.494	0.040	0.040	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.026	-0.063	12.766	-0.115	-0.115	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.006	-0.029	15.807	0.036	0.036	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.038	-0.017	15.298	0.070	0.070	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.058	-0.031	14.575	0.025	0.025	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.865	-0.922	17.727	-0.081	-0.081	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.063	-0.017	13.219	0.039	0.039	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.080	0.070	17.660	-0.059	-0.059	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.024	0.023	15.721	0.039	0.039	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.028	-0.069	17.750	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.021	-0.011	20.515	0.013	0.013	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.011	0.000	23.018	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.018	0.015	24.428	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.046	0.014	21.401	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.007	-0.003	22.510	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.948	0.970	23.940	0.125	0.125	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.966	0.983	20.542	0.248	0.248	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.015	0.013	21.240	0.017	0.017	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.067	-0.038	19.124	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.029	0.039	19.466	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.027	0.018	14.838	0.025	0.025	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.014	-0.012	16.981	0.021	0.021	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.002	0.009	12.837	0.012	0.012	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.000	-0.015	16.641	0.025	0.025	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.055	0.027	18.595	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.037	0.035	19.819	0.032	0.032	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.020	-0.003	22.007	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.015	0.004	22.841	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.016	0.013	25.014	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.018	0.004	22.596	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.029	0.006	23.490	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.006	0.000	25.722	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.008	0.003	24.845	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.018	0.026	23.194	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.017	-0.024	25.962	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.753	0.879	29.401	0.133	0.133	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.017	-0.030	26.226	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.001	0.013	27.296	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.931	0.966	29.936	0.078	0.078	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.886	-0.923	31.605	-0.130	-0.130	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.933	-0.977	30.983	-0.149	-0.149	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.018	0.025	27.519	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.034	-0.002	24.643	0.012	0.012	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.058	-0.034	19.707	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.016	0.010	16.312	0.049	0.049	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.855	0.906	10.662	0.997	0.997	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.009	0.012	15.946	0.019	0.019	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.003	-0.001	11.864	0.015	0.015	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.016	0.017	15.033	0.024	0.024	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.052	0.003	13.176	0.029	0.029	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.028	0.026	15.489	0.061	0.061	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.086	-0.077	18.726	-0.044	-0.044	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.118	-0.041	13.801	-0.033	-0.033	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.025	-0.008	15.226	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.802	-0.882	9.511	1.394	1.394	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.024	0.002	6.773	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.856	-0.937	9.226	-0.351	-0.351	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.033	-0.015	10.422	-0.148	-0.148	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.041	-0.018	10.227	-0.145	-0.145	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.750	-0.870	5.199	0.391	0.391	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.001	0.000	6.779	-0.577	-0.577	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.058	-0.023	8.935	-0.171	-0.171	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.943	-0.982	6.186	-1.914	-1.914	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.017	-0.008	5.218	0.103	0.103	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.002	-0.010	7.051	0.170	0.170	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.036	-0.010	10.398	0.243	0.243	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.869	-0.931	8.980	-1.674	-1.674	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.067	-0.049	9.209	0.094	0.094	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.874	-0.931	11.291	-0.533	-0.533	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.918	-0.962	14.171	-0.593	-0.593	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.782	-0.806	13.070	-0.827	-0.827	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.991	1.005	16.026	0.329	0.329	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.011	0.014	18.919	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.016	0.001	14.177	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.023	0.023	17.847	0.047	0.047	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.018	-0.031	15.767	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.025	0.018	19.693	0.028	0.028	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.043	-0.021	19.267	0.011	0.011	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.858	-0.954	21.671	-0.049	-0.049	0.000	0.000	0.000	0.000
212	A	212	GLY	0	-0.036	-0.052	21.467	0.008	0.008	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.008	0.025	16.700	0.009	0.009	0.000	0.000	0.000	0.000
214	A	214	ARG	1	1.004	1.003	15.580	-0.066	-0.066	0.000	0.000	0.000	0.000
215	A	215	ASN	0	0.036	0.013	13.609	-0.034	-0.034	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.055	0.019	15.319	-0.057	-0.057	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.952	0.985	15.972	0.290	0.290	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.914	0.955	6.910	0.370	0.370	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.058	0.018	13.031	-0.100	-0.100	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.014	0.015	14.557	-0.067	-0.067	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.954	-0.983	14.148	-0.490	-0.490	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.021	-0.002	9.946	-0.050	-0.050	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.019	0.006	12.823	-0.057	-0.057	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.948	0.975	15.667	0.366	0.366	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.889	0.949	9.801	1.133	1.133	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.031	0.014	11.941	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.066	-0.018	14.675	0.028	0.028	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.919	0.959	17.616	0.522	0.522	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.836	0.928	12.256	1.273	1.273	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.788	0.856	13.648	1.050	1.050	0.000	0.000	0.000	0.000
231	A	231	PRO	0	-0.007	0.022	18.097	-0.025	-0.025	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.002	-0.008	15.265	-0.033	-0.033	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.018	-0.002	19.472	0.041	0.041	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.007	-0.006	20.990	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.002	0.023	22.669	0.020	0.020	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.824	0.914	24.138	0.127	0.127	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.046	0.031	25.896	0.011	0.011	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.010	-0.019	28.089	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	NME	0	0.004	0.009	30.808	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	256	ACE	0	0.029	0.005	32.691	0.000	0.000	0.000	0.000	0.000	0.000
241	A	257	SER	0	-0.020	-0.030	27.820	0.001	0.001	0.000	0.000	0.000	0.000
242	A	258	TRP	0	0.085	0.035	27.999	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	259	LYS	1	1.004	1.008	29.270	0.111	0.111	0.000	0.000	0.000	0.000
244	A	260	ILE	0	-0.015	-0.018	26.885	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	261	TYR	0	0.018	0.011	21.483	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	262	GLU	-1	-0.842	-0.910	25.011	-0.196	-0.196	0.000	0.000	0.000	0.000
247	A	263	ALA	0	-0.051	-0.027	26.668	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	264	ALA	0	-0.008	-0.009	22.669	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	265	PHE	0	0.018	-0.014	20.183	-0.028	-0.028	0.000	0.000	0.000	0.000
250	A	266	LYS	1	0.986	0.992	22.977	0.179	0.179	0.000	0.000	0.000	0.000
251	A	267	GLN	0	-0.018	-0.004	24.307	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	268	SER	0	-0.074	-0.038	19.102	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	269	GLY	0	0.084	0.032	19.993	-0.048	-0.048	0.000	0.000	0.000	0.000
254	A	270	VAL	0	-0.071	-0.010	19.287	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	271	LEU	0	0.012	0.011	21.930	0.040	0.040	0.000	0.000	0.000	0.000
256	A	272	VAL	0	-0.033	-0.027	24.227	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	273	ALA	0	0.000	0.022	26.603	0.007	0.007	0.000	0.000	0.000	0.000
258	A	274	ASN	0	-0.038	-0.040	28.397	0.002	0.002	0.000	0.000	0.000	0.000
259	A	275	THR	0	0.026	0.007	30.527	0.010	0.010	0.000	0.000	0.000	0.000
260	A	276	ILE	0	0.042	0.007	27.859	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	277	ASP	-1	-0.782	-0.902	28.479	-0.150	-0.150	0.000	0.000	0.000	0.000
262	A	278	GLU	-1	-0.854	-0.863	30.383	-0.169	-0.169	0.000	0.000	0.000	0.000
263	A	279	MET	0	-0.019	-0.017	23.743	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	280	LEU	0	-0.020	-0.018	24.879	-0.025	-0.025	0.000	0.000	0.000	0.000
265	A	281	SER	0	-0.012	-0.059	26.834	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	282	MET	0	-0.042	-0.019	26.739	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	283	ALA	0	0.006	0.008	22.655	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	284	ARG	1	0.872	0.937	23.986	0.165	0.165	0.000	0.000	0.000	0.000
269	A	285	ALA	0	0.049	0.029	25.755	0.013	0.013	0.000	0.000	0.000	0.000
270	A	286	PHE	0	-0.027	-0.017	23.334	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	287	SER	0	-0.074	-0.037	23.984	-0.024	-0.024	0.000	0.000	0.000	0.000
272	A	288	GLN	0	-0.017	-0.012	25.806	0.017	0.017	0.000	0.000	0.000	0.000
273	A	289	PRO	0	0.071	0.051	27.018	-0.025	-0.025	0.000	0.000	0.000	0.000
274	A	290	LEU	0	-0.019	-0.020	24.685	0.008	0.008	0.000	0.000	0.000	0.000
275	A	291	PRO	0	-0.004	0.011	29.076	0.011	0.011	0.000	0.000	0.000	0.000
276	A	292	ARG	1	0.959	0.969	32.117	0.177	0.177	0.000	0.000	0.000	0.000
277	A	293	GLY	0	0.036	0.016	34.237	0.006	0.006	0.000	0.000	0.000	0.000
278	A	294	ASN	0	-0.020	-0.018	35.437	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	295	LYS	1	0.887	0.953	37.128	0.147	0.147	0.000	0.000	0.000	0.000
280	A	296	VAL	0	0.023	0.007	38.079	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	297	ALA	0	0.027	0.020	40.597	0.008	0.008	0.000	0.000	0.000	0.000
282	A	298	ILE	0	0.009	0.003	41.957	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	299	MET	0	-0.015	0.018	43.282	0.004	0.004	0.000	0.000	0.000	0.000
284	A	300	THR	0	-0.023	-0.022	44.723	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	301	ASN	0	0.031	0.023	47.155	0.000	0.000	0.000	0.000	0.000	0.000
286	A	302	ALA	0	-0.003	-0.007	48.945	0.005	0.005	0.000	0.000	0.000	0.000
287	A	303	GLY	0	0.103	0.049	49.441	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	304	GLY	0	-0.036	-0.009	50.040	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	305	PRO	0	0.064	0.005	45.625	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	306	GLY	0	0.055	0.050	45.344	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	307	VAL	0	-0.029	-0.019	46.261	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	308	LEU	0	0.027	0.023	44.846	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	309	THR	0	-0.003	-0.016	40.754	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	310	ALA	0	-0.026	-0.022	42.172	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	311	ASP	-1	-0.893	-0.943	43.499	-0.094	-0.094	0.000	0.000	0.000	0.000
296	A	312	GLU	-1	-0.904	-0.970	39.517	-0.119	-0.119	0.000	0.000	0.000	0.000
297	A	313	LEU	0	-0.019	-0.012	37.985	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	314	ASP	-1	-0.927	-0.941	39.403	-0.115	-0.115	0.000	0.000	0.000	0.000
299	A	315	LYS	1	0.850	0.940	39.357	0.107	0.107	0.000	0.000	0.000	0.000
300	A	316	ARG	1	0.850	0.928	31.858	0.165	0.165	0.000	0.000	0.000	0.000
301	A	317	GLY	0	-0.069	-0.028	36.046	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	318	LEU	0	-0.054	-0.027	35.277	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	319	LYS	1	0.912	0.948	38.661	0.128	0.128	0.000	0.000	0.000	0.000
304	A	320	LEU	0	0.014	0.012	41.636	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	321	ALA	0	-0.005	0.000	43.134	0.002	0.002	0.000	0.000	0.000	0.000
306	A	322	THR	0	-0.058	-0.014	44.882	0.005	0.005	0.000	0.000	0.000	0.000
307	A	323	LEU	0	-0.005	-0.005	46.765	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	324	GLU	-1	-0.918	-0.976	49.031	-0.097	-0.097	0.000	0.000	0.000	0.000
309	A	325	GLU	-1	-0.851	-0.957	51.403	-0.073	-0.073	0.000	0.000	0.000	0.000
310	A	326	LYS	1	0.930	0.981	52.059	0.092	0.092	0.000	0.000	0.000	0.000
311	A	327	THR	0	0.015	0.011	48.393	0.002	0.002	0.000	0.000	0.000	0.000
312	A	328	ILE	0	-0.023	-0.014	51.584	0.002	0.002	0.000	0.000	0.000	0.000
313	A	329	GLU	-1	-0.979	-0.998	53.753	-0.067	-0.067	0.000	0.000	0.000	0.000
314	A	330	GLU	-1	-0.934	-0.963	52.101	-0.083	-0.083	0.000	0.000	0.000	0.000
315	A	331	LEU	0	-0.018	0.004	49.730	0.002	0.002	0.000	0.000	0.000	0.000
316	A	332	ARG	1	0.909	0.952	53.795	0.072	0.072	0.000	0.000	0.000	0.000
317	A	333	SER	0	-0.104	-0.051	56.433	0.003	0.003	0.000	0.000	0.000	0.000
318	A	334	PHE	0	-0.041	-0.028	50.886	0.002	0.002	0.000	0.000	0.000	0.000
319	A	335	LEU	0	-0.004	0.016	52.090	0.000	0.000	0.000	0.000	0.000	0.000
320	A	336	PRO	0	-0.017	-0.016	56.026	0.002	0.002	0.000	0.000	0.000	0.000
321	A	337	PRO	0	0.050	0.008	58.759	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	338	MET	0	-0.067	-0.030	59.858	0.000	0.000	0.000	0.000	0.000	0.000
323	A	339	ALA	0	0.022	0.029	55.043	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	340	ALA	0	-0.035	-0.006	53.204	0.001	0.001	0.000	0.000	0.000	0.000
325	A	341	VAL	0	0.053	0.022	52.608	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	342	LYS	1	0.942	0.981	52.613	0.080	0.080	0.000	0.000	0.000	0.000
327	A	343	ASN	0	0.040	0.003	48.073	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	344	PRO	0	-0.070	-0.025	47.492	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	345	VAL	0	0.025	-0.005	47.869	0.004	0.004	0.000	0.000	0.000	0.000
330	A	346	ASP	-1	-0.933	-0.972	49.008	-0.080	-0.080	0.000	0.000	0.000	0.000
331	A	347	MET	0	-0.007	0.002	46.938	0.004	0.004	0.000	0.000	0.000	0.000
332	A	348	ILE	0	0.018	0.015	52.153	0.001	0.001	0.000	0.000	0.000	0.000
333	A	349	ALA	0	0.070	0.034	53.001	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	350	SER	0	-0.057	-0.039	53.735	0.001	0.001	0.000	0.000	0.000	0.000
335	A	351	ALA	0	-0.046	-0.013	50.424	0.000	0.000	0.000	0.000	0.000	0.000
336	A	352	ARG	1	0.940	0.938	51.028	0.062	0.062	0.000	0.000	0.000	0.000
337	A	353	GLY	0	0.028	0.013	47.301	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	354	GLU	-1	-0.909	-0.971	47.550	-0.084	-0.084	0.000	0.000	0.000	0.000
339	A	355	ASP	-1	-0.833	-0.908	49.498	-0.076	-0.076	0.000	0.000	0.000	0.000
340	A	356	TYR	0	-0.017	-0.038	44.209	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	357	TYR	0	-0.062	-0.050	44.185	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	358	ARG	1	0.930	0.970	45.521	0.073	0.073	0.000	0.000	0.000	0.000
343	A	359	THR	0	0.040	0.012	46.682	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	360	ALA	0	0.030	0.009	41.881	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	361	LYS	1	0.899	0.967	42.967	0.094	0.094	0.000	0.000	0.000	0.000
346	A	362	LEU	0	-0.010	-0.011	44.206	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	363	LEU	0	-0.012	-0.011	43.766	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	364	LEU	0	-0.025	-0.015	38.114	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	365	GLN	0	-0.007	-0.017	41.144	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	366	ASP	-1	-0.771	-0.868	43.727	-0.109	-0.109	0.000	0.000	0.000	0.000
351	A	367	PRO	0	-0.042	-0.027	43.145	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	368	ASN	0	-0.042	-0.014	42.942	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	369	VAL	0	-0.052	-0.010	40.257	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	370	ASP	-1	-0.856	-0.926	36.701	-0.169	-0.169	0.000	0.000	0.000	0.000
355	A	371	MET	0	-0.061	-0.030	34.341	-0.015	-0.015	0.000	0.000	0.000	0.000
356	A	372	LEU	0	-0.016	0.013	37.239	0.011	0.011	0.000	0.000	0.000	0.000
357	A	373	ILE	0	0.004	-0.003	37.756	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	374	ALA	0	0.014	-0.003	39.263	0.008	0.008	0.000	0.000	0.000	0.000
359	A	375	ILE	0	-0.017	-0.015	40.706	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	376	CYS	0	-0.032	-0.002	43.244	0.006	0.006	0.000	0.000	0.000	0.000
361	A	377	VAL	0	0.002	-0.005	44.492	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	378	VAL	0	0.030	0.013	44.213	0.002	0.002	0.000	0.000	0.000	0.000
363	A	379	PRO	0	-0.015	0.010	47.264	0.004	0.004	0.000	0.000	0.000	0.000
364	A	380	THR	0	-0.010	-0.016	50.353	0.000	0.000	0.000	0.000	0.000	0.000
365	A	381	PHE	0	0.027	0.010	52.542	0.003	0.003	0.000	0.000	0.000	0.000
366	A	382	ALA	0	0.004	-0.010	54.876	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	383	GLY	0	-0.005	0.005	55.720	0.000	0.000	0.000	0.000	0.000	0.000
368	A	384	MET	0	-0.062	0.018	50.966	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	385	THR	0	-0.002	-0.012	47.603	0.001	0.001	0.000	0.000	0.000	0.000
370	A	386	LEU	0	-0.021	-0.030	45.396	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	387	THR	0	-0.047	-0.058	42.166	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	388	GLU	-1	-0.765	-0.853	43.417	-0.076	-0.076	0.000	0.000	0.000	0.000
373	A	389	HIS	0	0.014	-0.006	44.863	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	390	ALA	0	0.041	0.021	39.710	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	391	GLU	-1	-0.868	-0.904	40.684	-0.093	-0.093	0.000	0.000	0.000	0.000
376	A	392	GLY	0	-0.007	-0.009	41.760	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	393	ILE	0	-0.007	-0.006	38.314	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	394	ILE	0	0.000	-0.009	36.606	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	395	ARG	1	0.871	0.938	38.429	0.087	0.087	0.000	0.000	0.000	0.000
380	A	396	ALA	0	0.019	0.008	40.925	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	397	VAL	0	0.012	0.017	34.697	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	398	LYS	1	0.912	0.953	35.998	0.125	0.125	0.000	0.000	0.000	0.000
383	A	399	GLU	-1	-0.853	-0.923	37.329	-0.104	-0.104	0.000	0.000	0.000	0.000
384	A	400	VAL	0	-0.033	-0.017	39.462	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	401	ASN	0	-0.057	-0.008	34.829	-0.012	-0.012	0.000	0.000	0.000	0.000
386	A	402	ASN	0	-0.014	0.010	35.836	-0.009	-0.009	0.000	0.000	0.000	0.000
387	A	403	GLU	-1	-0.918	-0.998	29.021	-0.268	-0.268	0.000	0.000	0.000	0.000
388	A	404	LYS	1	0.791	0.916	32.310	0.141	0.141	0.000	0.000	0.000	0.000
389	A	405	PRO	0	-0.015	0.010	31.304	0.004	0.004	0.000	0.000	0.000	0.000
390	A	406	VAL	0	0.001	-0.026	32.956	0.016	0.016	0.000	0.000	0.000	0.000
391	A	407	LEU	0	-0.033	-0.015	31.859	-0.008	-0.008	0.000	0.000	0.000	0.000
392	A	408	ALA	0	0.030	0.036	35.274	0.011	0.011	0.000	0.000	0.000	0.000
393	A	409	MET	0	-0.064	-0.035	36.769	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	410	PHE	0	0.025	0.009	39.347	0.007	0.007	0.000	0.000	0.000	0.000
395	A	411	MET	0	0.016	0.012	41.084	0.000	0.000	0.000	0.000	0.000	0.000
396	A	412	ALA	0	0.118	0.009	42.808	0.003	0.003	0.000	0.000	0.000	0.000
397	A	413	GLY	0	-0.060	0.009	42.434	0.005	0.005	0.000	0.000	0.000	0.000
398	A	414	TYR	0	0.003	-0.015	42.178	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	415	VAL	0	-0.036	-0.014	43.575	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	416	SER	0	0.030	0.022	40.915	0.000	0.000	0.000	0.000	0.000	0.000
401	A	417	GLU	-1	-0.924	-0.953	37.967	-0.096	-0.096	0.000	0.000	0.000	0.000
402	A	418	LYS	1	0.967	0.981	38.395	0.064	0.064	0.000	0.000	0.000	0.000
403	A	419	ALA	0	0.017	0.012	39.030	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	420	LYS	1	0.929	0.984	33.037	0.137	0.137	0.000	0.000	0.000	0.000
405	A	421	GLU	-1	-0.906	-0.937	34.251	-0.109	-0.109	0.000	0.000	0.000	0.000
406	A	422	LEU	0	-0.045	-0.024	33.992	-0.009	-0.009	0.000	0.000	0.000	0.000
407	A	423	LEU	0	-0.001	0.004	35.066	-0.006	-0.006	0.000	0.000	0.000	0.000
408	A	424	GLU	-1	-0.729	-0.872	30.121	-0.200	-0.200	0.000	0.000	0.000	0.000
409	A	425	LYS	1	0.864	0.949	30.026	0.108	0.108	0.000	0.000	0.000	0.000
410	A	426	ASN	0	-0.126	-0.087	31.041	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	427	GLY	0	0.014	0.025	28.643	-0.007	-0.007	0.000	0.000	0.000	0.000
412	A	428	ILE	0	-0.013	0.002	29.468	-0.009	-0.009	0.000	0.000	0.000	0.000
413	A	429	PRO	0	-0.019	0.011	29.038	0.010	0.010	0.000	0.000	0.000	0.000
414	A	430	THR	0	0.001	-0.014	31.426	0.013	0.013	0.000	0.000	0.000	0.000
415	A	431	TYR	0	-0.116	-0.087	30.088	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	432	GLU	-1	-0.862	-0.936	35.957	-0.092	-0.092	0.000	0.000	0.000	0.000
417	A	433	ARG	1	0.855	0.922	35.135	0.123	0.123	0.000	0.000	0.000	0.000
418	A	434	PRO	0	0.014	0.010	38.386	-0.008	-0.008	0.000	0.000	0.000	0.000
419	A	435	GLU	-1	-0.769	-0.905	37.423	-0.116	-0.116	0.000	0.000	0.000	0.000
420	A	436	ASP	-1	-0.863	-0.928	34.213	-0.151	-0.151	0.000	0.000	0.000	0.000
421	A	437	VAL	0	0.001	-0.002	33.830	-0.014	-0.014	0.000	0.000	0.000	0.000
422	A	438	ALA	0	0.014	0.016	35.103	-0.010	-0.010	0.000	0.000	0.000	0.000
423	A	439	SER	0	-0.038	-0.034	31.727	-0.009	-0.009	0.000	0.000	0.000	0.000
424	A	440	ALA	0	-0.013	0.009	30.440	-0.016	-0.016	0.000	0.000	0.000	0.000
425	A	441	ALA	0	0.045	0.008	30.936	-0.014	-0.014	0.000	0.000	0.000	0.000
426	A	442	TYR	0	-0.053	-0.032	29.696	-0.009	-0.009	0.000	0.000	0.000	0.000
427	A	443	ALA	0	-0.014	-0.016	27.071	-0.010	-0.010	0.000	0.000	0.000	0.000
428	A	444	LEU	0	0.017	0.010	27.672	-0.020	-0.020	0.000	0.000	0.000	0.000
429	A	445	VAL	0	0.012	0.003	29.146	-0.007	-0.007	0.000	0.000	0.000	0.000
430	A	446	GLU	-1	-0.951	-0.989	27.623	-0.246	-0.246	0.000	0.000	0.000	0.000
431	A	447	GLN	0	0.043	0.025	21.201	0.001	0.001	0.000	0.000	0.000	0.000
432	A	448	ALA	0	0.018	0.009	25.512	-0.021	-0.021	0.000	0.000	0.000	0.000
433	A	449	LYS	1	0.902	0.949	28.051	0.209	0.209	0.000	0.000	0.000	0.000
434	A	450	ASN	0	-0.025	0.018	22.802	0.019	0.019	0.000	0.000	0.000	0.000
435	A	451	VAL	0	-0.091	-0.042	22.323	-0.014	-0.014	0.000	0.000	0.000	0.000
436	A	452	GLY	0	-0.036	-0.011	24.433	0.004	0.004	0.000	0.000	0.000	0.000
437	A	453	ILE	0	-0.060	-0.027	27.443	0.004	0.004	0.000	0.000	0.000	0.000
438	A	454	NME	0	-0.019	-0.002	30.602	0.018	0.018	0.000	0.000	0.000	0.000

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