FMO DATABASE

FMODB ID: QVQQY

Calculation Name: 4YZP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YZP

Chain ID: A

ChEMBL ID:

UniProt ID: Q65JI7

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	OptHSide
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	513
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10566164.518365
FMO2-HF: Nuclear repulsion	10362421.827047
FMO2-HF: Total energy	-203742.691318
FMO2-MP2: Total energy	-204344.74603

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:20:THR)

Summations of interaction energy for fragment #1(A:20:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-42.978	-47.749	33.618	-16.019	-12.829	-0.075

Interaction energy analysis for fragmet #1(A:20:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.063 / q_NPA : -0.065

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	22	ALA	0	0.018	0.019	2.725	-3.749	-0.830	1.078	-1.627	-2.370	0.012
4	A	23	ASP	-1	-0.843	-0.890	1.626	-42.651	-51.366	32.526	-14.150	-9.660	-0.087
5	A	24	LEU	0	0.011	0.011	3.696	0.398	0.942	0.012	-0.165	-0.392	0.000
6	A	25	LEU	0	-0.019	-0.002	5.840	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	26	GLU	-1	-0.912	-0.966	6.942	-0.276	-0.276	0.000	0.000	0.000	0.000
8	A	27	ASN	0	-0.034	-0.020	6.511	0.193	0.193	0.000	0.000	0.000	0.000
9	A	28	MET	0	-0.013	0.003	9.407	0.094	0.094	0.000	0.000	0.000	0.000
10	A	29	SER	0	-0.054	0.005	11.374	0.041	0.041	0.000	0.000	0.000	0.000
11	A	30	PRO	0	-0.025	-0.015	13.299	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	31	GLY	0	0.059	0.011	16.281	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	32	TRP	0	-0.071	-0.048	17.451	0.006	0.006	0.000	0.000	0.000	0.000
14	A	33	ASN	0	-0.001	-0.009	20.752	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	34	LEU	0	-0.005	0.006	22.771	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	35	GLY	0	0.067	0.029	25.483	0.001	0.001	0.000	0.000	0.000	0.000
17	A	36	ASN	0	-0.039	-0.023	27.577	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	37	THR	0	-0.024	-0.014	28.934	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	38	LEU	0	0.013	0.005	26.864	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	39	ASP	-1	-0.764	-0.880	27.688	0.079	0.079	0.000	0.000	0.000	0.000
21	A	40	ALA	0	-0.031	0.006	29.686	0.002	0.002	0.000	0.000	0.000	0.000
22	A	41	VAL	0	0.017	0.027	33.348	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	42	PRO	0	0.001	-0.018	36.100	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	43	THR	0	0.037	0.018	35.249	0.002	0.002	0.000	0.000	0.000	0.000
25	A	44	GLU	-1	-0.695	-0.806	31.978	0.030	0.030	0.000	0.000	0.000	0.000
26	A	45	GLY	0	-0.024	-0.013	34.380	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	46	SER	0	-0.079	-0.037	36.702	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	47	TRP	0	-0.026	-0.007	31.988	0.001	0.001	0.000	0.000	0.000	0.000
29	A	48	ASN	0	-0.016	-0.011	33.753	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	49	ASN	0	-0.047	-0.026	32.213	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	50	PRO	0	0.001	0.000	35.296	0.000	0.000	0.000	0.000	0.000	0.000
32	A	51	PRO	0	-0.003	-0.018	33.930	0.002	0.002	0.000	0.000	0.000	0.000
33	A	52	VAL	0	-0.023	0.011	28.549	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	53	ARG	1	0.952	0.968	31.827	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	54	GLU	-1	-0.798	-0.884	29.054	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	55	HIS	0	-0.006	-0.008	28.920	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	56	THR	0	-0.029	-0.009	27.758	0.000	0.000	0.000	0.000	0.000	0.000
38	A	57	PHE	0	0.020	0.005	23.503	0.003	0.003	0.000	0.000	0.000	0.000
39	A	58	ASP	-1	-0.838	-0.912	24.911	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	59	ASP	-1	-0.755	-0.851	26.748	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	60	ILE	0	-0.050	-0.020	22.084	0.002	0.002	0.000	0.000	0.000	0.000
42	A	61	ARG	1	0.938	0.970	21.013	0.096	0.096	0.000	0.000	0.000	0.000
43	A	62	ASP	-1	-0.946	-0.964	23.112	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	63	ALA	0	-0.126	-0.051	24.385	0.002	0.002	0.000	0.000	0.000	0.000
45	A	64	GLY	0	0.043	0.024	21.180	0.006	0.006	0.000	0.000	0.000	0.000
46	A	65	PHE	0	-0.035	-0.018	18.835	0.005	0.005	0.000	0.000	0.000	0.000
47	A	66	LYS	1	0.834	0.935	11.961	0.087	0.087	0.000	0.000	0.000	0.000
48	A	67	SER	0	-0.027	-0.039	13.842	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	68	VAL	0	-0.016	-0.004	15.977	0.011	0.011	0.000	0.000	0.000	0.000
50	A	69	ARG	1	0.698	0.798	18.089	-0.173	-0.173	0.000	0.000	0.000	0.000
51	A	70	ILE	0	-0.017	-0.023	19.587	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	71	PRO	0	-0.002	0.018	22.541	0.005	0.005	0.000	0.000	0.000	0.000
53	A	72	VAL	0	0.002	-0.005	24.374	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	73	THR	0	-0.047	-0.030	26.781	0.012	0.012	0.000	0.000	0.000	0.000
55	A	74	TRP	0	-0.033	-0.056	25.190	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	75	ASP	-1	-0.891	-0.964	30.861	0.053	0.053	0.000	0.000	0.000	0.000
57	A	76	SER	0	-0.062	-0.038	33.851	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	77	HIS	1	0.831	0.917	33.091	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	78	ILE	0	-0.044	0.003	31.224	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	79	GLY	0	0.017	0.017	35.242	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	80	SER	0	-0.023	-0.030	37.871	0.004	0.004	0.000	0.000	0.000	0.000
62	A	81	ALA	0	0.037	0.038	38.656	0.000	0.000	0.000	0.000	0.000	0.000
63	A	82	PRO	0	-0.045	-0.038	39.018	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	83	GLU	-1	-0.812	-0.938	34.641	0.042	0.042	0.000	0.000	0.000	0.000
65	A	84	TYR	0	-0.039	0.003	34.022	0.002	0.002	0.000	0.000	0.000	0.000
66	A	85	PRO	0	-0.008	0.012	34.074	0.003	0.003	0.000	0.000	0.000	0.000
67	A	86	ILE	0	0.008	-0.004	29.523	0.001	0.001	0.000	0.000	0.000	0.000
68	A	87	ASP	-1	-0.854	-0.939	33.760	0.020	0.020	0.000	0.000	0.000	0.000
69	A	88	THR	0	-0.007	-0.009	34.356	0.001	0.001	0.000	0.000	0.000	0.000
70	A	89	ASP	-1	-0.919	-0.956	34.270	0.008	0.008	0.000	0.000	0.000	0.000
71	A	90	TRP	0	-0.014	0.000	30.104	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	91	MET	0	-0.017	-0.006	28.122	0.002	0.002	0.000	0.000	0.000	0.000
73	A	92	ASN	0	0.004	-0.001	29.429	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	93	ARG	1	0.757	0.855	30.477	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	94	VAL	0	0.034	0.012	25.546	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	95	GLU	-1	-0.843	-0.890	25.586	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	96	GLU	-1	-0.875	-0.913	26.107	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	97	VAL	0	-0.010	-0.005	25.597	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	98	THR	0	-0.027	-0.036	20.981	0.002	0.002	0.000	0.000	0.000	0.000
80	A	99	ASP	-1	-0.816	-0.898	22.161	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	100	TRP	0	-0.003	0.013	23.697	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	101	ALA	0	0.011	0.008	20.778	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	102	LEU	0	-0.031	-0.026	17.395	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	103	GLU	-1	-0.859	-0.936	19.796	-0.080	-0.080	0.000	0.000	0.000	0.000
85	A	104	ARG	1	0.670	0.803	21.849	0.027	0.027	0.000	0.000	0.000	0.000
86	A	105	GLU	-1	-0.938	-0.986	17.249	-0.218	-0.218	0.000	0.000	0.000	0.000
87	A	106	PHE	0	-0.004	0.022	16.189	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	107	TYR	0	-0.021	-0.012	9.634	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	108	VAL	0	-0.010	-0.014	14.176	0.022	0.022	0.000	0.000	0.000	0.000
90	A	109	VAL	0	0.003	0.008	14.506	0.022	0.022	0.000	0.000	0.000	0.000
91	A	110	LEU	0	0.022	0.025	16.954	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	111	ASN	0	-0.001	-0.014	19.432	0.006	0.006	0.000	0.000	0.000	0.000
93	A	112	ILE	0	-0.019	0.008	21.535	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	113	HIS	0	0.080	0.023	24.295	0.017	0.017	0.000	0.000	0.000	0.000
95	A	114	HIS	0	0.077	0.038	26.264	0.005	0.005	0.000	0.000	0.000	0.000
96	A	115	ASP	-1	-0.717	-0.861	28.572	0.079	0.079	0.000	0.000	0.000	0.000
97	A	116	SER	0	-0.012	0.009	26.841	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	117	TRP	0	-0.005	-0.025	28.836	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	118	LEU	0	-0.055	-0.005	32.194	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	119	TRP	0	-0.038	-0.061	30.176	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	120	ILE	0	0.012	0.009	27.167	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	121	SER	0	0.048	0.037	30.977	0.001	0.001	0.000	0.000	0.000	0.000
103	A	122	ARG	1	0.810	0.898	32.246	-0.065	-0.065	0.000	0.000	0.000	0.000
104	A	123	MET	0	-0.024	-0.011	28.000	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	124	GLY	0	0.012	0.024	32.492	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	125	ASN	0	-0.105	-0.050	34.111	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	126	SER	0	-0.014	-0.015	36.137	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	127	GLN	0	0.092	0.073	31.057	0.001	0.001	0.000	0.000	0.000	0.000
109	A	128	GLN	0	-0.006	-0.008	33.053	0.000	0.000	0.000	0.000	0.000	0.000
110	A	129	GLU	-1	-0.808	-0.905	34.282	0.056	0.056	0.000	0.000	0.000	0.000
111	A	130	THR	0	-0.034	-0.025	31.391	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	131	LEU	0	0.051	0.009	26.749	0.002	0.002	0.000	0.000	0.000	0.000
113	A	132	ASP	-1	-0.870	-0.907	29.705	0.058	0.058	0.000	0.000	0.000	0.000
114	A	133	LYS	1	0.898	0.976	31.750	-0.066	-0.066	0.000	0.000	0.000	0.000
115	A	134	LEU	0	0.006	-0.004	25.472	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	135	GLY	0	0.046	0.012	26.931	0.004	0.004	0.000	0.000	0.000	0.000
117	A	136	LYS	1	0.745	0.852	27.755	-0.053	-0.053	0.000	0.000	0.000	0.000
118	A	137	VAL	0	-0.004	0.010	27.410	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	138	TRP	0	0.044	-0.008	20.424	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	139	LYS	1	0.880	0.948	24.428	-0.047	-0.047	0.000	0.000	0.000	0.000
121	A	140	GLN	0	-0.054	-0.037	26.221	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	141	ILE	0	0.007	0.021	22.783	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	142	ALA	0	0.020	0.005	21.746	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	143	GLU	-1	-0.822	-0.921	22.667	0.010	0.010	0.000	0.000	0.000	0.000
125	A	144	ARG	1	0.779	0.887	25.243	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	145	PHE	0	0.015	-0.009	20.891	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	146	LYS	1	0.795	0.918	20.412	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	147	ASN	0	-0.069	-0.054	19.732	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	148	LYS	1	0.787	0.879	18.941	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	149	SER	0	0.055	0.023	15.486	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	150	GLU	-1	-0.817	-0.899	11.040	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	151	ARG	1	0.738	0.879	11.675	0.230	0.230	0.000	0.000	0.000	0.000
133	A	152	LEU	0	-0.014	0.014	13.209	0.030	0.030	0.000	0.000	0.000	0.000
134	A	153	LEU	0	0.007	-0.001	10.013	0.031	0.031	0.000	0.000	0.000	0.000
135	A	154	PHE	0	-0.006	-0.005	14.263	-0.040	-0.040	0.000	0.000	0.000	0.000
136	A	155	GLU	-1	-0.742	-0.848	15.758	0.267	0.267	0.000	0.000	0.000	0.000
137	A	156	ILE	0	-0.010	-0.006	17.765	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	157	VAL	0	-0.025	-0.030	20.106	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	158	ASN	0	0.057	0.052	21.418	0.028	0.028	0.000	0.000	0.000	0.000
140	A	159	GLU	-1	-0.912	-0.952	22.676	0.134	0.134	0.000	0.000	0.000	0.000
141	A	160	PRO	0	-0.008	0.009	22.676	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	161	THR	0	0.036	-0.018	25.718	0.001	0.001	0.000	0.000	0.000	0.000
143	A	162	GLY	0	-0.030	-0.012	28.926	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	163	MET	0	-0.056	-0.026	27.113	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	164	SER	0	0.014	0.002	29.366	0.007	0.007	0.000	0.000	0.000	0.000
146	A	165	ALA	0	0.132	0.051	24.834	0.003	0.003	0.000	0.000	0.000	0.000
147	A	166	TYR	0	-0.008	-0.001	24.636	0.008	0.008	0.000	0.000	0.000	0.000
148	A	167	GLN	0	-0.028	-0.029	25.742	0.006	0.006	0.000	0.000	0.000	0.000
149	A	168	MET	0	0.039	0.038	21.177	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	169	ASN	0	-0.011	-0.019	20.986	0.022	0.022	0.000	0.000	0.000	0.000
151	A	170	LEU	0	-0.071	-0.034	21.620	0.006	0.006	0.000	0.000	0.000	0.000
152	A	171	LEU	0	0.015	0.012	22.879	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	172	ASN	0	0.016	-0.007	18.326	0.000	0.000	0.000	0.000	0.000	0.000
154	A	173	ARG	1	0.881	0.941	19.398	-0.171	-0.171	0.000	0.000	0.000	0.000
155	A	174	GLU	-1	-0.879	-0.942	20.554	0.109	0.109	0.000	0.000	0.000	0.000
156	A	175	MET	0	-0.039	-0.012	21.375	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	176	LEU	0	0.024	0.020	15.048	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	177	ASN	0	-0.005	-0.004	18.972	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	178	ILE	0	-0.055	0.000	21.236	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	179	ILE	0	0.016	0.006	17.533	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	180	ARG	1	0.739	0.844	12.455	-0.369	-0.369	0.000	0.000	0.000	0.000
162	A	181	SER	0	-0.045	-0.037	19.163	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	182	THR	0	-0.100	-0.027	21.387	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	183	GLY	0	0.024	0.015	20.697	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	184	GLY	0	0.006	-0.015	20.310	0.003	0.003	0.000	0.000	0.000	0.000
166	A	185	LYS	1	0.873	0.913	15.480	0.167	0.167	0.000	0.000	0.000	0.000
167	A	186	ASN	0	0.016	0.016	15.644	0.030	0.030	0.000	0.000	0.000	0.000
168	A	187	GLY	0	-0.032	-0.007	16.467	0.039	0.039	0.000	0.000	0.000	0.000
169	A	188	GLN	0	-0.021	-0.024	10.443	0.011	0.011	0.000	0.000	0.000	0.000
170	A	189	ARG	1	0.806	0.924	11.087	0.048	0.048	0.000	0.000	0.000	0.000
171	A	190	LEU	0	0.010	0.020	6.854	0.054	0.054	0.000	0.000	0.000	0.000
172	A	191	VAL	0	0.002	-0.004	10.872	-0.124	-0.124	0.000	0.000	0.000	0.000
173	A	192	ILE	0	-0.009	-0.009	12.469	0.091	0.091	0.000	0.000	0.000	0.000
174	A	193	VAL	0	-0.009	-0.010	13.637	-0.071	-0.071	0.000	0.000	0.000	0.000
175	A	194	GLY	0	0.098	0.038	14.848	0.046	0.046	0.000	0.000	0.000	0.000
176	A	195	GLY	0	-0.004	-0.001	17.389	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	196	LEU	0	-0.009	-0.014	20.369	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	197	GLU	-1	-0.878	-0.939	23.512	0.140	0.140	0.000	0.000	0.000	0.000
179	A	198	ASP	-1	-0.820	-0.884	20.026	0.224	0.224	0.000	0.000	0.000	0.000
180	A	199	ASN	0	0.013	0.006	20.776	0.020	0.020	0.000	0.000	0.000	0.000
181	A	200	LYS	1	0.862	0.913	18.989	-0.203	-0.203	0.000	0.000	0.000	0.000
182	A	201	ASP	-1	-0.841	-0.921	19.864	0.217	0.217	0.000	0.000	0.000	0.000
183	A	202	GLU	-1	-0.866	-0.904	22.250	0.173	0.173	0.000	0.000	0.000	0.000
184	A	203	LEU	0	-0.020	-0.006	14.224	0.005	0.005	0.000	0.000	0.000	0.000
185	A	204	LEU	0	-0.038	-0.019	17.051	0.020	0.020	0.000	0.000	0.000	0.000
186	A	205	HIS	0	-0.058	-0.022	19.073	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	206	SER	0	-0.088	-0.065	21.858	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	207	PHE	0	0.004	0.007	14.170	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	208	GLU	-1	-0.903	-0.938	18.057	0.186	0.186	0.000	0.000	0.000	0.000
190	A	209	PRO	0	-0.023	-0.018	12.860	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	210	PRO	0	-0.038	-0.020	14.537	-0.032	-0.032	0.000	0.000	0.000	0.000
192	A	211	ASP	-1	-0.956	-0.968	14.065	0.260	0.260	0.000	0.000	0.000	0.000
193	A	212	ASP	-1	-0.775	-0.863	12.337	0.392	0.392	0.000	0.000	0.000	0.000
194	A	213	ASP	-1	-0.917	-0.953	8.559	0.390	0.390	0.000	0.000	0.000	0.000
195	A	214	ARG	1	0.814	0.898	6.290	-0.189	-0.189	0.000	0.000	0.000	0.000
196	A	215	ILE	0	0.000	0.000	9.005	-0.143	-0.143	0.000	0.000	0.000	0.000
197	A	216	VAL	0	-0.038	-0.025	7.844	0.321	0.321	0.000	0.000	0.000	0.000
198	A	217	LEU	0	0.010	0.010	9.641	-0.148	-0.148	0.000	0.000	0.000	0.000
199	A	218	THR	0	-0.047	-0.042	11.947	0.006	0.006	0.000	0.000	0.000	0.000
200	A	219	TYR	0	-0.036	-0.036	14.639	-0.030	-0.030	0.000	0.000	0.000	0.000
201	A	220	HIS	1	0.832	0.918	17.796	-0.187	-0.187	0.000	0.000	0.000	0.000
202	A	221	TYR	0	-0.091	-0.083	20.341	0.003	0.003	0.000	0.000	0.000	0.000
203	A	222	TYR	0	0.013	-0.021	22.234	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	223	SER	0	0.014	0.033	25.360	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	224	PRO	0	0.019	0.002	26.749	0.005	0.005	0.000	0.000	0.000	0.000
206	A	225	TRP	0	0.076	0.037	29.242	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	226	ASP	-1	-0.822	-0.914	31.246	0.095	0.095	0.000	0.000	0.000	0.000
208	A	227	TYR	0	0.014	0.013	30.038	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	228	VAL	0	-0.022	-0.006	27.813	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	229	SER	0	0.043	0.022	31.245	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	230	ASN	0	-0.079	-0.042	34.131	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	231	TRP	0	0.017	0.002	36.737	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	232	TRP	0	0.001	-0.023	36.888	0.004	0.004	0.000	0.000	0.000	0.000
214	A	233	GLY	0	0.001	0.003	41.369	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	234	ARG	1	0.797	0.896	32.736	-0.104	-0.104	0.000	0.000	0.000	0.000
216	A	235	THR	0	-0.019	-0.018	36.706	0.004	0.004	0.000	0.000	0.000	0.000
217	A	236	THR	0	-0.088	-0.051	35.678	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	237	TRP	0	0.044	0.023	26.012	0.001	0.001	0.000	0.000	0.000	0.000
219	A	238	GLY	0	0.008	-0.001	30.271	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	239	SER	0	-0.090	-0.051	31.355	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	240	ALA	0	0.011	-0.014	30.284	0.006	0.006	0.000	0.000	0.000	0.000
222	A	241	ALA	0	0.008	0.001	29.334	0.008	0.008	0.000	0.000	0.000	0.000
223	A	242	GLU	-1	-0.703	-0.823	29.184	0.113	0.113	0.000	0.000	0.000	0.000
224	A	243	ILE	0	-0.036	-0.017	25.069	0.010	0.010	0.000	0.000	0.000	0.000
225	A	244	SER	0	-0.068	-0.050	24.704	0.016	0.016	0.000	0.000	0.000	0.000
226	A	245	GLU	-1	-0.907	-0.953	24.584	0.151	0.151	0.000	0.000	0.000	0.000
227	A	246	MET	0	-0.014	0.021	21.970	0.014	0.014	0.000	0.000	0.000	0.000
228	A	247	GLU	-1	-0.799	-0.875	19.125	0.311	0.311	0.000	0.000	0.000	0.000
229	A	248	GLU	-1	-0.940	-0.964	19.962	0.198	0.198	0.000	0.000	0.000	0.000
230	A	249	ASP	-1	-0.799	-0.866	21.623	0.207	0.207	0.000	0.000	0.000	0.000
231	A	250	ILE	0	-0.020	-0.013	15.706	0.019	0.019	0.000	0.000	0.000	0.000
232	A	251	LYS	1	0.924	0.964	15.932	-0.244	-0.244	0.000	0.000	0.000	0.000
233	A	252	PRO	0	0.020	0.003	15.566	0.041	0.041	0.000	0.000	0.000	0.000
234	A	253	VAL	0	0.042	0.023	12.986	0.012	0.012	0.000	0.000	0.000	0.000
235	A	254	TYR	0	-0.010	-0.011	8.768	-0.026	-0.026	0.000	0.000	0.000	0.000
236	A	255	GLU	-1	-0.895	-0.954	11.354	0.368	0.368	0.000	0.000	0.000	0.000
237	A	256	LYS	1	0.826	0.929	13.427	-0.302	-0.302	0.000	0.000	0.000	0.000
238	A	257	PHE	0	0.037	0.004	10.533	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	258	VAL	0	0.033	0.028	6.829	0.068	0.068	0.000	0.000	0.000	0.000
240	A	259	ARG	1	0.766	0.886	6.495	-0.238	-0.238	0.000	0.000	0.000	0.000
241	A	260	GLU	-1	-0.947	-0.968	8.317	0.381	0.381	0.000	0.000	0.000	0.000
242	A	261	GLY	0	-0.039	-0.019	4.635	-0.125	-0.065	-0.001	-0.006	-0.053	0.000
243	A	262	TYR	0	0.015	0.000	4.247	0.171	0.380	-0.001	-0.036	-0.172	0.000
244	A	263	PRO	0	-0.014	-0.007	3.725	-0.449	-0.237	0.004	-0.035	-0.182	0.000
245	A	264	VAL	0	0.014	0.008	6.118	-0.083	-0.083	0.000	0.000	0.000	0.000
246	A	265	ILE	0	0.003	-0.005	9.799	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	266	ILE	0	-0.007	0.013	12.503	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	267	GLY	0	0.027	0.013	15.900	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	268	GLU	-1	-0.779	-0.869	17.827	0.122	0.122	0.000	0.000	0.000	0.000
250	A	269	TYR	0	0.044	0.020	19.370	0.013	0.013	0.000	0.000	0.000	0.000
251	A	270	GLY	0	0.031	0.017	22.484	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	271	THR	0	-0.036	-0.021	25.457	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	272	LEU	0	-0.037	-0.013	28.242	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	273	GLY	0	0.062	0.025	31.521	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	274	ALA	0	-0.055	-0.008	32.655	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	275	ASN	0	0.025	-0.006	34.000	0.001	0.001	0.000	0.000	0.000	0.000
257	A	276	GLU	-1	-0.861	-0.896	36.149	0.067	0.067	0.000	0.000	0.000	0.000
258	A	277	LYS	1	0.891	0.944	34.452	-0.042	-0.042	0.000	0.000	0.000	0.000
259	A	278	HIS	0	-0.004	0.001	32.981	0.007	0.007	0.000	0.000	0.000	0.000
260	A	279	SER	0	0.011	-0.027	31.928	0.006	0.006	0.000	0.000	0.000	0.000
261	A	280	LYS	1	0.894	0.966	29.710	-0.060	-0.060	0.000	0.000	0.000	0.000
262	A	281	TRP	0	-0.029	-0.043	28.483	0.007	0.007	0.000	0.000	0.000	0.000
263	A	282	LEU	0	0.000	0.008	27.176	0.008	0.008	0.000	0.000	0.000	0.000
264	A	283	TYR	0	0.001	-0.008	25.391	0.013	0.013	0.000	0.000	0.000	0.000
265	A	284	HIS	0	0.006	-0.010	24.002	0.017	0.017	0.000	0.000	0.000	0.000
266	A	285	ASP	-1	-0.789	-0.883	22.400	0.158	0.158	0.000	0.000	0.000	0.000
267	A	286	THR	0	-0.047	-0.034	21.634	0.017	0.017	0.000	0.000	0.000	0.000
268	A	287	PHE	0	0.065	0.009	19.117	0.026	0.026	0.000	0.000	0.000	0.000
269	A	288	VAL	0	-0.007	0.011	17.457	0.034	0.034	0.000	0.000	0.000	0.000
270	A	289	ARG	1	0.839	0.908	16.649	-0.133	-0.133	0.000	0.000	0.000	0.000
271	A	290	LEU	0	-0.046	-0.012	16.441	0.047	0.047	0.000	0.000	0.000	0.000
272	A	291	ALA	0	0.021	0.010	14.813	0.058	0.058	0.000	0.000	0.000	0.000
273	A	292	HIS	0	0.001	0.007	11.800	0.133	0.133	0.000	0.000	0.000	0.000
274	A	293	LYS	1	0.803	0.902	11.427	-0.196	-0.196	0.000	0.000	0.000	0.000
275	A	294	TYR	0	-0.116	-0.090	11.410	0.083	0.083	0.000	0.000	0.000	0.000
276	A	295	GLN	0	-0.016	-0.022	5.509	0.817	0.817	0.000	0.000	0.000	0.000
277	A	296	MET	0	-0.030	0.021	8.528	0.010	0.010	0.000	0.000	0.000	0.000
278	A	297	VAL	0	0.029	0.008	9.525	-0.063	-0.063	0.000	0.000	0.000	0.000
279	A	298	PRO	0	-0.001	0.023	12.171	-0.015	-0.015	0.000	0.000	0.000	0.000
280	A	299	MET	0	-0.059	-0.030	15.634	-0.025	-0.025	0.000	0.000	0.000	0.000
281	A	300	TRP	0	-0.029	-0.025	18.123	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	301	TRP	0	0.032	0.015	21.784	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	302	ASP	-1	-0.720	-0.866	24.545	0.058	0.058	0.000	0.000	0.000	0.000
284	A	303	ASN	0	-0.019	-0.003	27.386	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	304	GLY	0	0.012	0.018	30.172	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	305	ASN	0	-0.019	-0.018	31.722	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	306	ASP	-1	-0.850	-0.899	29.867	0.079	0.079	0.000	0.000	0.000	0.000
288	A	307	GLN	0	-0.046	-0.032	27.339	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	308	PHE	0	-0.038	-0.026	28.393	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	309	ASP	-1	-0.820	-0.904	30.412	0.031	0.031	0.000	0.000	0.000	0.000
291	A	310	ARG	1	0.881	0.907	29.154	-0.052	-0.052	0.000	0.000	0.000	0.000
292	A	311	ALA	0	-0.058	-0.016	33.233	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	312	GLU	-1	-0.941	-0.977	36.951	0.012	0.012	0.000	0.000	0.000	0.000
294	A	313	ARG	1	0.763	0.863	31.898	0.001	0.001	0.000	0.000	0.000	0.000
295	A	314	GLN	0	-0.030	-0.007	32.974	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	315	TRP	0	0.029	0.003	25.243	0.006	0.006	0.000	0.000	0.000	0.000
297	A	316	ARG	1	0.855	0.930	31.985	-0.046	-0.046	0.000	0.000	0.000	0.000
298	A	317	ASP	-1	-0.798	-0.879	31.530	0.061	0.061	0.000	0.000	0.000	0.000
299	A	318	PRO	0	0.033	0.002	30.437	0.004	0.004	0.000	0.000	0.000	0.000
300	A	319	VAL	0	0.004	0.011	29.243	0.000	0.000	0.000	0.000	0.000	0.000
301	A	320	VAL	0	-0.005	-0.002	26.736	0.005	0.005	0.000	0.000	0.000	0.000
302	A	321	LYS	1	0.860	0.937	25.139	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	322	GLU	-1	-0.837	-0.916	24.337	0.030	0.030	0.000	0.000	0.000	0.000
304	A	323	ILE	0	-0.047	-0.026	23.859	0.004	0.004	0.000	0.000	0.000	0.000
305	A	324	VAL	0	0.022	0.014	20.381	0.014	0.014	0.000	0.000	0.000	0.000
306	A	325	ILE	0	-0.042	-0.002	19.696	0.016	0.016	0.000	0.000	0.000	0.000
307	A	326	GLN	0	-0.023	-0.013	19.104	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	327	ALA	0	0.038	0.022	18.540	0.012	0.012	0.000	0.000	0.000	0.000
309	A	328	GLY	0	0.007	0.009	16.008	0.042	0.042	0.000	0.000	0.000	0.000
310	A	329	ARG	1	0.794	0.895	14.329	0.007	0.007	0.000	0.000	0.000	0.000
311	A	330	GLY	0	0.022	0.017	14.729	0.004	0.004	0.000	0.000	0.000	0.000
312	A	331	VAL	0	-0.093	-0.045	15.555	-0.011	-0.011	0.000	0.000	0.000	0.000
313	A	332	PRO	0	-0.003	-0.010	19.180	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	333	ASN	0	0.020	0.022	21.679	-0.032	-0.032	0.000	0.000	0.000	0.000
315	A	334	ALA	0	-0.030	0.008	24.955	0.007	0.007	0.000	0.000	0.000	0.000
316	A	335	ILE	0	-0.001	-0.009	27.315	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	336	ILE	0	-0.019	0.000	30.615	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	337	LYS	1	0.844	0.950	34.420	-0.073	-0.073	0.000	0.000	0.000	0.000
319	A	338	PRO	0	0.029	-0.001	37.087	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	339	ALA	0	0.089	0.029	35.601	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	340	ASP	-1	-0.773	-0.880	37.599	0.042	0.042	0.000	0.000	0.000	0.000
322	A	341	LEU	0	0.000	-0.006	41.017	0.001	0.001	0.000	0.000	0.000	0.000
323	A	342	PHE	0	0.004	-0.004	43.049	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	343	ILE	0	-0.010	-0.002	47.051	0.000	0.000	0.000	0.000	0.000	0.000
325	A	344	LYS	1	0.842	0.904	50.455	-0.028	-0.028	0.000	0.000	0.000	0.000
326	A	345	LYS	1	0.877	0.909	53.553	-0.023	-0.023	0.000	0.000	0.000	0.000
327	A	346	GLY	0	-0.029	-0.016	56.449	0.000	0.000	0.000	0.000	0.000	0.000
328	A	347	GLN	0	-0.019	0.014	52.244	0.000	0.000	0.000	0.000	0.000	0.000
329	A	348	SER	0	0.003	0.002	56.628	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	349	ILE	0	-0.011	-0.012	52.442	0.001	0.001	0.000	0.000	0.000	0.000
331	A	350	SER	0	0.008	0.007	51.357	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	351	ASP	-1	-0.850	-0.940	49.252	0.024	0.024	0.000	0.000	0.000	0.000
333	A	352	GLN	0	-0.017	-0.009	45.809	0.003	0.003	0.000	0.000	0.000	0.000
334	A	353	THR	0	-0.022	-0.002	42.254	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	354	VAL	0	-0.034	-0.016	38.045	0.001	0.001	0.000	0.000	0.000	0.000
336	A	355	ASP	-1	-0.881	-0.930	37.230	0.052	0.052	0.000	0.000	0.000	0.000
337	A	356	ILE	0	-0.026	-0.034	32.195	0.001	0.001	0.000	0.000	0.000	0.000
338	A	357	GLN	0	-0.017	-0.009	29.935	0.003	0.003	0.000	0.000	0.000	0.000
339	A	358	LEU	0	0.026	0.005	29.680	0.004	0.004	0.000	0.000	0.000	0.000
340	A	359	ASN	0	-0.043	-0.029	24.530	0.008	0.008	0.000	0.000	0.000	0.000
341	A	360	GLY	0	0.022	0.013	24.642	0.007	0.007	0.000	0.000	0.000	0.000
342	A	361	ASN	0	-0.078	-0.033	24.680	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	362	VAL	0	0.019	-0.007	27.701	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	363	LEU	0	0.010	0.007	31.082	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	364	THR	0	-0.017	-0.020	32.152	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	365	GLY	0	0.010	0.011	34.902	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	366	ILE	0	-0.002	0.011	36.884	0.003	0.003	0.000	0.000	0.000	0.000
348	A	367	TYR	0	0.017	0.018	36.962	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	368	GLN	0	0.011	0.005	40.650	0.004	0.004	0.000	0.000	0.000	0.000
350	A	369	LYS	1	0.945	0.959	40.434	-0.014	-0.014	0.000	0.000	0.000	0.000
351	A	370	SER	0	0.023	-0.007	39.976	0.001	0.001	0.000	0.000	0.000	0.000
352	A	371	GLU	-1	-0.914	-0.929	41.360	0.001	0.001	0.000	0.000	0.000	0.000
353	A	372	PRO	0	-0.021	0.002	41.729	0.002	0.002	0.000	0.000	0.000	0.000
354	A	373	LEU	0	-0.020	-0.016	42.902	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	374	LYS	1	0.933	0.958	44.063	-0.009	-0.009	0.000	0.000	0.000	0.000
356	A	375	GLU	-1	-0.844	-0.902	41.321	0.022	0.022	0.000	0.000	0.000	0.000
357	A	376	GLY	0	-0.030	-0.018	45.252	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	377	SER	0	-0.088	-0.064	48.417	0.000	0.000	0.000	0.000	0.000	0.000
359	A	378	ASP	-1	-0.820	-0.899	46.930	0.015	0.015	0.000	0.000	0.000	0.000
360	A	379	TYR	0	-0.026	-0.037	41.071	0.002	0.002	0.000	0.000	0.000	0.000
361	A	380	THR	0	-0.025	-0.010	44.960	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	381	VAL	0	0.062	0.028	38.565	0.002	0.002	0.000	0.000	0.000	0.000
363	A	382	ASP	-1	-0.783	-0.859	39.252	0.042	0.042	0.000	0.000	0.000	0.000
364	A	383	ASN	0	0.001	-0.020	40.067	0.001	0.001	0.000	0.000	0.000	0.000
365	A	384	ALA	0	-0.060	-0.024	36.237	0.000	0.000	0.000	0.000	0.000	0.000
366	A	385	GLY	0	0.012	0.014	35.332	0.003	0.003	0.000	0.000	0.000	0.000
367	A	386	LYS	1	0.914	0.953	34.562	-0.058	-0.058	0.000	0.000	0.000	0.000
368	A	387	THR	0	-0.040	-0.031	36.031	0.004	0.004	0.000	0.000	0.000	0.000
369	A	388	VAL	0	-0.004	0.003	38.661	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	389	SER	0	-0.023	0.002	41.280	0.002	0.002	0.000	0.000	0.000	0.000
371	A	390	ILE	0	0.013	-0.008	42.298	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	391	LYS	1	0.918	0.971	46.163	-0.020	-0.020	0.000	0.000	0.000	0.000
373	A	392	ALA	0	0.060	0.014	49.859	0.000	0.000	0.000	0.000	0.000	0.000
374	A	393	SER	0	-0.035	-0.017	52.313	0.000	0.000	0.000	0.000	0.000	0.000
375	A	394	CYS	0	-0.031	-0.011	47.492	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	395	LEU	0	0.041	0.014	46.842	0.000	0.000	0.000	0.000	0.000	0.000
377	A	396	ALA	0	-0.027	-0.022	50.197	0.000	0.000	0.000	0.000	0.000	0.000
378	A	397	LYS	1	0.833	0.920	50.179	-0.015	-0.015	0.000	0.000	0.000	0.000
379	A	398	LEU	0	-0.030	-0.013	46.374	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	399	LEU	0	0.002	0.012	50.252	0.000	0.000	0.000	0.000	0.000	0.000
381	A	400	ASN	0	-0.007	-0.012	50.764	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	401	GLY	0	0.035	-0.003	53.120	0.000	0.000	0.000	0.000	0.000	0.000
383	A	402	ALA	0	0.032	0.043	55.739	0.000	0.000	0.000	0.000	0.000	0.000
384	A	403	GLY	0	0.022	0.011	55.611	0.001	0.001	0.000	0.000	0.000	0.000
385	A	404	GLN	0	-0.059	-0.026	53.955	0.000	0.000	0.000	0.000	0.000	0.000
386	A	405	PRO	0	0.010	-0.006	52.890	0.000	0.000	0.000	0.000	0.000	0.000
387	A	406	GLY	0	0.020	0.015	49.150	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	407	VAL	0	0.017	0.005	43.496	0.000	0.000	0.000	0.000	0.000	0.000
389	A	408	LYS	1	0.738	0.883	46.735	-0.021	-0.021	0.000	0.000	0.000	0.000
390	A	409	ALA	0	0.037	0.015	45.686	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	410	GLN	0	-0.053	-0.029	39.209	0.000	0.000	0.000	0.000	0.000	0.000
392	A	411	LEU	0	-0.042	-0.018	40.656	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	412	THR	0	0.006	-0.001	34.916	0.003	0.003	0.000	0.000	0.000	0.000
394	A	413	PHE	0	0.015	-0.009	34.734	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	414	THR	0	0.044	0.014	32.498	0.003	0.003	0.000	0.000	0.000	0.000
396	A	415	PHE	0	0.026	0.000	28.973	0.002	0.002	0.000	0.000	0.000	0.000
397	A	416	HIS	0	-0.035	-0.014	27.705	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	417	LYS	1	0.933	0.967	21.568	-0.049	-0.049	0.000	0.000	0.000	0.000
399	A	418	GLY	0	0.074	0.041	23.740	0.006	0.006	0.000	0.000	0.000	0.000
400	A	419	ALA	0	-0.023	-0.006	24.693	-0.011	-0.011	0.000	0.000	0.000	0.000
401	A	420	SER	0	-0.025	-0.016	26.943	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	421	GLN	0	0.036	0.029	30.081	0.005	0.005	0.000	0.000	0.000	0.000
403	A	422	VAL	0	-0.004	0.006	32.763	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	423	MET	0	-0.021	0.002	35.902	0.003	0.003	0.000	0.000	0.000	0.000
405	A	424	ASP	-1	-0.835	-0.905	38.868	0.033	0.033	0.000	0.000	0.000	0.000
406	A	425	ILE	0	-0.033	-0.017	41.659	0.002	0.002	0.000	0.000	0.000	0.000
407	A	426	ILE	0	-0.021	-0.012	43.074	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	427	LEU	0	-0.031	0.012	47.094	0.000	0.000	0.000	0.000	0.000	0.000
409	A	428	TYR	0	0.032	0.000	49.749	0.000	0.000	0.000	0.000	0.000	0.000
410	A	429	ASP	-1	-0.807	-0.904	51.822	0.022	0.022	0.000	0.000	0.000	0.000
411	A	430	ASP	-1	-0.802	-0.881	53.895	0.029	0.029	0.000	0.000	0.000	0.000
412	A	431	PRO	0	0.012	0.040	53.051	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	432	LYS	1	0.804	0.880	55.136	-0.025	-0.025	0.000	0.000	0.000	0.000
414	A	433	LEU	0	0.059	0.030	54.913	0.000	0.000	0.000	0.000	0.000	0.000
415	A	434	GLU	-1	-0.878	-0.933	58.564	0.023	0.023	0.000	0.000	0.000	0.000
416	A	435	LYS	1	0.841	0.908	60.311	-0.025	-0.025	0.000	0.000	0.000	0.000
417	A	436	SER	0	0.058	0.025	59.613	0.001	0.001	0.000	0.000	0.000	0.000
418	A	437	GLU	-1	-0.843	-0.906	60.429	0.026	0.026	0.000	0.000	0.000	0.000
419	A	438	PHE	0	0.000	0.011	58.652	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	439	THR	0	-0.014	0.003	61.699	0.000	0.000	0.000	0.000	0.000	0.000
421	A	440	ILE	0	0.024	0.013	58.355	0.000	0.000	0.000	0.000	0.000	0.000
422	A	441	SER	0	0.015	0.014	61.655	0.000	0.000	0.000	0.000	0.000	0.000
423	A	442	GLN	0	0.029	-0.003	60.275	0.001	0.001	0.000	0.000	0.000	0.000
424	A	443	SER	0	-0.037	-0.018	60.384	0.001	0.001	0.000	0.000	0.000	0.000
425	A	444	ALA	0	-0.021	-0.008	61.630	0.000	0.000	0.000	0.000	0.000	0.000
426	A	445	ILE	0	-0.027	0.000	55.282	0.000	0.000	0.000	0.000	0.000	0.000
427	A	446	SER	0	0.016	-0.002	55.399	0.000	0.000	0.000	0.000	0.000	0.000
428	A	447	GLY	0	-0.018	0.009	52.216	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	448	ASP	-1	-0.806	-0.902	48.641	0.039	0.039	0.000	0.000	0.000	0.000
430	A	449	LEU	0	-0.047	-0.020	52.007	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	450	LYS	1	0.868	0.927	52.938	-0.026	-0.026	0.000	0.000	0.000	0.000
432	A	451	ILE	0	-0.057	-0.033	53.109	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	452	PRO	0	-0.045	-0.021	54.241	0.001	0.001	0.000	0.000	0.000	0.000
434	A	453	ALA	0	-0.008	0.005	53.242	0.000	0.000	0.000	0.000	0.000	0.000
435	A	454	SER	0	0.023	0.037	54.658	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	455	LEU	0	0.052	0.013	48.654	0.000	0.000	0.000	0.000	0.000	0.000
437	A	456	ASN	0	-0.074	-0.036	51.811	0.000	0.000	0.000	0.000	0.000	0.000
438	A	457	GLY	0	0.062	0.012	48.873	0.000	0.000	0.000	0.000	0.000	0.000
439	A	458	THR	0	-0.068	-0.042	47.451	0.002	0.002	0.000	0.000	0.000	0.000
440	A	459	LYS	1	0.859	0.923	40.877	-0.043	-0.043	0.000	0.000	0.000	0.000
441	A	460	LEU	0	0.043	0.026	44.661	0.000	0.000	0.000	0.000	0.000	0.000
442	A	461	ALA	0	-0.066	-0.010	42.226	0.002	0.002	0.000	0.000	0.000	0.000
443	A	462	THR	0	0.042	0.000	42.065	0.003	0.003	0.000	0.000	0.000	0.000
444	A	463	VAL	0	0.006	0.017	44.256	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	464	LYS	1	0.870	0.953	46.654	-0.043	-0.043	0.000	0.000	0.000	0.000
446	A	465	GLY	0	0.029	0.007	49.131	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	466	VAL	0	-0.043	-0.019	51.929	0.002	0.002	0.000	0.000	0.000	0.000
448	A	467	VAL	0	0.022	0.016	54.674	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	468	ASP	-1	-0.774	-0.870	57.609	0.032	0.032	0.000	0.000	0.000	0.000
450	A	469	SER	0	-0.068	-0.034	60.727	0.000	0.000	0.000	0.000	0.000	0.000
451	A	470	THR	0	-0.026	-0.021	58.244	0.000	0.000	0.000	0.000	0.000	0.000
452	A	471	GLY	0	0.023	0.021	57.797	0.001	0.001	0.000	0.000	0.000	0.000
453	A	472	ARG	1	0.786	0.850	54.436	-0.038	-0.038	0.000	0.000	0.000	0.000
454	A	473	PRO	0	0.026	0.011	49.801	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	474	VAL	0	0.009	0.004	51.990	0.000	0.000	0.000	0.000	0.000	0.000
456	A	475	LEU	0	0.002	0.007	46.449	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	476	GLU	-1	-0.798	-0.850	48.453	0.044	0.044	0.000	0.000	0.000	0.000
458	A	477	GLU	-1	-0.883	-0.938	49.468	0.043	0.043	0.000	0.000	0.000	0.000
459	A	478	VAL	0	-0.053	-0.019	43.946	0.001	0.001	0.000	0.000	0.000	0.000
460	A	479	TRP	0	0.007	0.007	40.144	0.004	0.004	0.000	0.000	0.000	0.000
461	A	480	SER	0	0.003	0.006	45.497	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	481	TRP	0	-0.014	-0.005	40.737	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	482	THR	0	0.015	0.003	43.539	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	483	PRO	0	0.011	0.010	46.873	0.000	0.000	0.000	0.000	0.000	0.000
465	A	484	TYR	0	-0.102	-0.073	44.264	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	485	LEU	0	-0.024	-0.019	44.980	0.001	0.001	0.000	0.000	0.000	0.000
467	A	486	ASN	0	-0.009	-0.031	40.208	0.003	0.003	0.000	0.000	0.000	0.000
468	A	487	TYR	0	0.023	0.002	37.761	-0.005	-0.005	0.000	0.000	0.000	0.000
469	A	488	ASP	-1	-0.907	-0.932	39.142	0.059	0.059	0.000	0.000	0.000	0.000
470	A	489	GLU	-1	-0.828	-0.902	40.497	0.062	0.062	0.000	0.000	0.000	0.000
471	A	490	ASP	-1	-0.802	-0.906	42.417	0.053	0.053	0.000	0.000	0.000	0.000
472	A	491	PHE	0	-0.034	-0.019	42.217	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	492	TYR	0	-0.034	-0.036	43.416	0.002	0.002	0.000	0.000	0.000	0.000
474	A	493	GLU	-1	-0.923	-0.965	44.296	0.036	0.036	0.000	0.000	0.000	0.000
475	A	494	LYS	1	0.910	0.963	44.729	-0.033	-0.033	0.000	0.000	0.000	0.000
476	A	495	ASP	-1	-0.878	-0.939	46.588	0.028	0.028	0.000	0.000	0.000	0.000
477	A	496	GLY	0	-0.040	-0.013	48.209	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	497	ASP	-1	-0.830	-0.909	50.029	0.027	0.027	0.000	0.000	0.000	0.000
479	A	498	LEU	0	-0.008	-0.015	48.928	0.002	0.002	0.000	0.000	0.000	0.000
480	A	499	TYR	0	-0.004	-0.015	48.251	-0.003	-0.003	0.000	0.000	0.000	0.000
481	A	500	LEU	0	-0.017	0.002	48.767	0.002	0.002	0.000	0.000	0.000	0.000
482	A	501	LYS	1	0.873	0.942	43.196	-0.051	-0.051	0.000	0.000	0.000	0.000
483	A	502	GLU	-1	-0.809	-0.924	48.844	0.036	0.036	0.000	0.000	0.000	0.000
484	A	503	ARG	1	0.854	0.909	43.225	-0.058	-0.058	0.000	0.000	0.000	0.000
485	A	504	VAL	0	0.029	0.020	48.108	0.000	0.000	0.000	0.000	0.000	0.000
486	A	505	LEU	0	-0.023	-0.023	50.400	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	506	LYS	1	0.801	0.915	52.264	-0.036	-0.036	0.000	0.000	0.000	0.000
488	A	507	TYR	0	-0.035	-0.004	48.061	0.000	0.000	0.000	0.000	0.000	0.000
489	A	508	LEU	0	-0.045	-0.003	53.630	0.000	0.000	0.000	0.000	0.000	0.000
490	A	509	LYS	1	0.833	0.905	54.838	-0.040	-0.040	0.000	0.000	0.000	0.000
491	A	510	SER	0	-0.012	-0.021	59.717	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	511	ASP	-1	-0.829	-0.918	60.099	0.028	0.028	0.000	0.000	0.000	0.000
493	A	512	SER	0	-0.028	-0.016	56.466	0.001	0.001	0.000	0.000	0.000	0.000
494	A	513	THR	0	-0.030	-0.036	56.611	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	514	PHE	0	0.013	0.001	51.359	0.002	0.002	0.000	0.000	0.000	0.000
496	A	515	THR	0	-0.028	-0.005	50.846	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	516	PHE	0	0.020	-0.007	48.954	0.002	0.002	0.000	0.000	0.000	0.000
498	A	517	GLU	-1	-0.748	-0.848	46.720	0.049	0.049	0.000	0.000	0.000	0.000
499	A	518	LEU	0	0.006	-0.012	46.583	0.001	0.001	0.000	0.000	0.000	0.000
500	A	519	TRP	0	-0.039	0.000	39.951	0.001	0.001	0.000	0.000	0.000	0.000
501	A	520	PRO	0	0.040	-0.007	45.424	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	521	LYS	1	0.949	0.954	44.705	-0.053	-0.053	0.000	0.000	0.000	0.000
503	A	522	GLY	0	-0.022	-0.007	46.687	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	523	VAL	0	-0.032	0.001	49.665	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	524	GLU	-1	-0.861	-0.942	50.082	0.041	0.041	0.000	0.000	0.000	0.000
506	A	525	ALA	0	-0.024	-0.003	52.263	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	526	VAL	0	-0.018	0.002	53.861	0.001	0.001	0.000	0.000	0.000	0.000
508	A	527	VAL	0	-0.009	-0.009	55.161	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	528	LYS	1	0.788	0.895	57.166	-0.028	-0.028	0.000	0.000	0.000	0.000
510	A	529	VAL	0	0.001	-0.010	56.437	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	530	LYS	1	0.841	0.906	59.715	-0.024	-0.024	0.000	0.000	0.000	0.000
512	A	531	ILE	0	0.004	0.014	58.867	0.000	0.000	0.000	0.000	0.000	0.000
513	A	532	THR	0	-0.027	-0.019	62.925	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:20:THR)