FMO DATABASE

FMODB ID: 2J7LR

Calculation Name: 3OQC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OQC

Chain ID: A

ChEMBL ID:

UniProt ID: Q99K23

Base Structure: X-ray

Registration Date: 2023-06-21

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	422
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7224720.123374
FMO2-HF: Nuclear repulsion	7056005.039545
FMO2-HF: Total energy	-168715.083829
FMO2-MP2: Total energy	-169204.985988

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.
-0.36	4.096	0.061	-1.769	-2.749	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 : 0.016 / q_NPA : 0.004

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	ILE	0	-0.069	-0.018	3.853	0.610	2.892	-0.018	-1.159	-1.106	0.005
4	A	4	LEU	0	-0.011	0.014	6.693	-0.197	-0.197	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.054	0.025	9.265	0.114	0.114	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.751	0.840	12.960	-0.168	-0.168	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.025	0.008	15.618	0.010	0.010	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.848	0.902	17.470	-0.125	-0.125	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.059	0.019	21.928	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.012	0.000	25.667	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.010	0.005	28.315	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.876	-0.920	32.362	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.021	-0.016	34.249	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.013	0.002	37.353	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.016	-0.011	38.999	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.052	0.021	43.390	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.027	-0.012	45.063	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.055	0.015	48.123	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.022	-0.030	51.210	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.032	0.026	53.168	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.895	0.946	48.256	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.858	-0.944	47.522	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.045	-0.013	47.305	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.003	0.001	47.724	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.042	0.032	42.654	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.978	1.009	40.938	0.025	0.025	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.052	0.012	41.291	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.031	-0.015	42.275	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.004	0.004	36.121	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.856	0.881	34.363	0.063	0.063	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.030	-0.009	38.156	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.022	-0.017	37.566	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.060	0.022	33.041	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.030	-0.001	34.297	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.834	-0.892	35.594	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.022	0.012	30.835	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.018	-0.009	30.291	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.003	0.004	31.523	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.796	0.882	32.933	0.048	0.048	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.002	0.006	27.269	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.025	-0.014	28.156	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.026	-0.010	29.586	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.799	-0.953	29.299	-0.145	-0.145	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.001	-0.010	30.611	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.061	-0.016	24.461	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.086	0.037	25.981	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.054	-0.034	20.767	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.834	0.921	21.686	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.000	-0.014	15.055	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.053	0.000	17.161	0.009	0.009	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.026	-0.008	16.674	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.126	0.076	17.052	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.082	-0.036	18.946	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.016	-0.007	21.591	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.035	0.019	22.699	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.053	-0.020	22.544	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	TRP	0	0.120	0.030	22.510	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.105	-0.033	18.014	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.031	0.005	20.602	0.016	0.016	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.071	-0.023	19.163	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.881	-0.976	21.619	-0.117	-0.117	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.004	0.075	25.304	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.059	-0.018	24.629	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.093	-0.056	25.377	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.061	0.069	27.212	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.962	-1.000	28.682	-0.187	-0.187	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.011	0.009	26.588	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.006	0.017	21.867	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.862	-0.926	21.746	-0.213	-0.213	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.041	-0.035	18.210	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.045	0.031	15.992	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.017	-0.002	11.710	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	73	CYS	0	0.023	0.041	10.186	0.030	0.030	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.946	0.961	6.816	0.895	0.895	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.101	-0.063	8.348	0.033	0.033	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.050	0.046	11.326	0.056	0.056	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.026	0.004	6.853	0.053	0.053	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.852	0.930	10.111	0.298	0.298	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.077	-0.032	12.424	0.035	0.035	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.029	-0.005	12.057	0.029	0.029	0.000	0.000	0.000	0.000
81	A	103	THR	0	0.023	-0.002	4.779	-0.197	-0.152	-0.001	-0.012	-0.031	0.000
82	A	104	GLN	0	-0.094	-0.056	3.567	-0.845	0.402	0.060	-0.453	-0.854	-0.002
83	A	105	GLN	0	0.009	0.008	3.259	-1.381	-0.980	0.014	-0.064	-0.352	0.000
84	A	106	ILE	0	-0.009	0.003	5.886	-0.207	-0.207	0.000	0.000	0.000	0.000
85	A	107	VAL	0	0.011	-0.002	9.575	-0.061	-0.061	0.000	0.000	0.000	0.000
86	A	108	ASN	0	-0.014	0.003	12.027	-0.058	-0.058	0.000	0.000	0.000	0.000
87	A	109	ILE	0	0.024	0.011	15.630	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	110	ASP	-1	-0.766	-0.859	18.430	0.017	0.017	0.000	0.000	0.000	0.000
89	A	111	LEU	0	-0.027	-0.028	22.107	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	112	MET	0	-0.053	-0.024	24.682	0.017	0.017	0.000	0.000	0.000	0.000
91	A	113	LEU	0	-0.021	-0.026	28.048	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	114	GLU	-1	-0.880	-0.932	31.275	-0.064	-0.064	0.000	0.000	0.000	0.000
93	A	115	ILE	0	-0.045	-0.010	30.636	0.007	0.007	0.000	0.000	0.000	0.000
94	A	116	SER	0	-0.050	-0.013	34.613	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	134	HIS	0	0.017	-0.002	48.754	0.000	0.000	0.000	0.000	0.000	0.000
96	A	135	TYR	0	-0.023	-0.020	47.019	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	136	ILE	0	-0.004	0.021	41.526	0.003	0.003	0.000	0.000	0.000	0.000
98	A	137	ASN	0	0.039	0.009	40.650	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	138	MET	0	-0.040	-0.023	34.818	0.003	0.003	0.000	0.000	0.000	0.000
100	A	139	SER	0	0.024	0.016	33.292	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	140	LEU	0	-0.031	-0.007	29.104	0.006	0.006	0.000	0.000	0.000	0.000
102	A	141	PRO	0	0.016	0.017	26.043	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	142	ILE	0	-0.031	-0.019	22.824	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	143	ASP	-1	-0.736	-0.833	18.897	0.081	0.081	0.000	0.000	0.000	0.000
105	A	144	ALA	0	-0.014	0.005	19.017	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	145	VAL	0	0.004	0.012	13.053	0.015	0.015	0.000	0.000	0.000	0.000
107	A	146	VAL	0	-0.010	-0.010	13.468	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	147	SER	0	-0.086	-0.058	7.333	0.240	0.240	0.000	0.000	0.000	0.000
109	A	148	VAL	0	-0.031	-0.029	8.809	-0.043	-0.043	0.000	0.000	0.000	0.000
110	A	149	ALA	0	0.104	0.061	7.149	-0.343	-0.343	0.000	0.000	0.000	0.000
111	A	150	PRO	0	-0.022	-0.007	3.532	0.137	0.413	0.006	-0.045	-0.237	0.000
112	A	151	GLU	-1	-0.869	-0.957	6.776	-1.753	-1.753	0.000	0.000	0.000	0.000
113	A	152	GLU	-1	-0.828	-0.896	9.740	-0.502	-0.502	0.000	0.000	0.000	0.000
114	A	153	SER	0	0.030	0.001	12.183	0.026	0.026	0.000	0.000	0.000	0.000
115	A	154	TRP	0	-0.051	-0.034	14.296	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	155	GLY	0	0.050	0.028	15.622	0.035	0.035	0.000	0.000	0.000	0.000
117	A	156	LYS	1	0.802	0.886	16.364	0.598	0.598	0.000	0.000	0.000	0.000
118	A	157	VAL	0	0.006	0.005	13.670	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	158	ARG	1	0.892	0.926	16.330	0.239	0.239	0.000	0.000	0.000	0.000
120	A	159	LYS	1	0.910	0.941	19.791	0.277	0.277	0.000	0.000	0.000	0.000
121	A	160	LEU	0	-0.012	-0.006	14.174	0.012	0.012	0.000	0.000	0.000	0.000
122	A	161	LEU	0	-0.026	-0.036	15.421	0.022	0.022	0.000	0.000	0.000	0.000
123	A	162	VAL	0	0.025	0.019	18.616	0.028	0.028	0.000	0.000	0.000	0.000
124	A	163	ASP	-1	-0.820	-0.900	20.309	-0.248	-0.248	0.000	0.000	0.000	0.000
125	A	164	ALA	0	-0.112	-0.057	18.018	0.016	0.016	0.000	0.000	0.000	0.000
126	A	165	ILE	0	0.022	0.010	20.104	0.026	0.026	0.000	0.000	0.000	0.000
127	A	166	LEU	0	0.037	0.023	22.766	0.020	0.020	0.000	0.000	0.000	0.000
128	A	167	ARG	1	0.908	0.961	18.105	0.277	0.277	0.000	0.000	0.000	0.000
129	A	168	GLN	0	0.003	-0.011	21.628	0.019	0.019	0.000	0.000	0.000	0.000
130	A	169	LEU	0	0.053	0.018	24.344	0.016	0.016	0.000	0.000	0.000	0.000
131	A	170	VAL	0	-0.014	-0.004	27.108	0.010	0.010	0.000	0.000	0.000	0.000
132	A	171	ASP	-1	-0.866	-0.931	24.138	-0.086	-0.086	0.000	0.000	0.000	0.000
133	A	172	VAL	0	-0.039	-0.016	27.437	0.014	0.014	0.000	0.000	0.000	0.000
134	A	173	GLU	-1	-0.757	-0.848	29.606	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	174	LYS	1	0.825	0.903	26.905	0.090	0.090	0.000	0.000	0.000	0.000
136	A	175	CYS	0	-0.037	-0.006	29.277	0.009	0.009	0.000	0.000	0.000	0.000
137	A	176	ILE	0	0.069	0.028	31.544	0.005	0.005	0.000	0.000	0.000	0.000
138	A	177	LEU	0	-0.042	-0.017	34.731	0.005	0.005	0.000	0.000	0.000	0.000
139	A	178	ARG	1	0.753	0.853	31.782	0.020	0.020	0.000	0.000	0.000	0.000
140	A	179	TYR	0	-0.030	-0.035	30.788	0.006	0.006	0.000	0.000	0.000	0.000
141	A	180	MET	0	-0.044	0.006	36.708	0.004	0.004	0.000	0.000	0.000	0.000
142	A	181	LYS	1	0.959	0.984	39.432	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	182	GLY	0	-0.005	-0.010	42.488	0.001	0.001	0.000	0.000	0.000	0.000
144	A	183	THR	0	0.020	-0.010	44.687	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	184	SER	0	-0.036	0.007	42.372	0.000	0.000	0.000	0.000	0.000	0.000
146	A	185	ILE	0	0.000	-0.001	37.425	0.000	0.000	0.000	0.000	0.000	0.000
147	A	186	VAL	0	0.010	0.001	34.663	0.004	0.004	0.000	0.000	0.000	0.000
148	A	187	VAL	0	0.080	0.028	31.197	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	188	PRO	0	-0.065	-0.034	28.996	0.007	0.007	0.000	0.000	0.000	0.000
150	A	189	GLU	-1	-0.844	-0.917	26.660	0.051	0.051	0.000	0.000	0.000	0.000
151	A	190	PRO	0	-0.041	-0.013	21.792	0.003	0.003	0.000	0.000	0.000	0.000
152	A	191	LEU	0	0.010	0.000	20.800	0.022	0.022	0.000	0.000	0.000	0.000
153	A	192	HIS	1	0.806	0.870	15.768	-0.057	-0.057	0.000	0.000	0.000	0.000
154	A	193	PHE	0	0.049	0.027	16.877	0.052	0.052	0.000	0.000	0.000	0.000
155	A	194	GLN	0	0.042	0.014	9.248	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	195	LEU	0	-0.006	0.001	13.681	0.029	0.029	0.000	0.000	0.000	0.000
157	A	196	PRO	0	0.006	-0.014	12.829	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	197	GLY	0	0.007	0.012	11.353	-0.043	-0.043	0.000	0.000	0.000	0.000
159	A	198	LYS	1	0.897	0.957	11.028	0.148	0.148	0.000	0.000	0.000	0.000
160	A	199	LYS	1	0.884	0.953	3.807	2.197	2.402	0.000	-0.036	-0.169	0.000
161	A	200	ASN	0	0.017	0.005	7.766	-0.105	-0.105	0.000	0.000	0.000	0.000
162	A	201	LEU	0	0.051	0.025	10.140	0.086	0.086	0.000	0.000	0.000	0.000
163	A	202	VAL	0	-0.046	-0.019	12.760	-0.092	-0.092	0.000	0.000	0.000	0.000
164	A	203	THR	0	-0.015	0.002	16.275	0.054	0.054	0.000	0.000	0.000	0.000
165	A	204	VAL	0	-0.005	0.019	19.224	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	205	LEU	0	0.019	0.022	22.723	0.014	0.014	0.000	0.000	0.000	0.000
167	A	206	TYR	0	-0.059	-0.058	25.088	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	207	PRO	0	0.005	0.027	28.428	0.001	0.001	0.000	0.000	0.000	0.000
169	A	208	SER	0	0.013	-0.015	31.309	0.006	0.006	0.000	0.000	0.000	0.000
170	A	209	GLY	0	-0.004	-0.001	32.478	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	210	ILE	0	-0.030	-0.005	33.881	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	211	PRO	0	0.069	0.048	32.886	0.005	0.005	0.000	0.000	0.000	0.000
173	A	212	ASP	-1	-0.682	-0.857	28.326	0.081	0.081	0.000	0.000	0.000	0.000
174	A	213	ASP	-1	-0.941	-0.943	31.338	0.048	0.048	0.000	0.000	0.000	0.000
175	A	214	GLN	0	-0.051	-0.035	34.245	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	215	LEU	0	-0.036	-0.015	29.763	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	216	GLN	0	0.035	0.018	30.565	0.003	0.003	0.000	0.000	0.000	0.000
178	A	217	ALA	0	0.043	0.019	30.851	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	218	TYR	0	0.047	0.036	26.344	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	219	ARG	1	0.859	0.913	26.669	-0.057	-0.057	0.000	0.000	0.000	0.000
181	A	220	LYS	1	0.850	0.926	26.661	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	221	GLU	-1	-0.748	-0.829	27.661	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	222	LEU	0	0.023	0.005	23.110	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	223	HIS	1	0.747	0.867	23.240	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	224	ASP	-1	-0.823	-0.907	23.924	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	225	LEU	0	-0.027	0.006	22.559	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	226	PHE	0	-0.045	-0.029	18.311	-0.025	-0.025	0.000	0.000	0.000	0.000
188	A	227	ASN	0	-0.032	-0.007	20.223	0.001	0.001	0.000	0.000	0.000	0.000
189	A	228	LEU	0	-0.037	-0.009	19.063	0.016	0.016	0.000	0.000	0.000	0.000
190	A	229	PRO	0	0.023	0.015	22.684	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	230	HIS	0	-0.008	-0.043	25.486	0.014	0.014	0.000	0.000	0.000	0.000
192	A	231	ASP	-1	-0.868	-0.937	26.332	0.100	0.100	0.000	0.000	0.000	0.000
193	A	232	ARG	1	0.883	0.948	21.198	-0.169	-0.169	0.000	0.000	0.000	0.000
194	A	233	PRO	0	-0.049	-0.018	24.819	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	234	TYR	0	0.016	0.003	19.104	0.024	0.024	0.000	0.000	0.000	0.000
196	A	235	PHE	0	0.016	0.005	19.472	0.009	0.009	0.000	0.000	0.000	0.000
197	A	236	LYS	1	0.905	0.963	22.969	-0.118	-0.118	0.000	0.000	0.000	0.000
198	A	237	ARG	1	0.886	0.917	23.700	-0.050	-0.050	0.000	0.000	0.000	0.000
199	A	238	ILE	0	-0.041	-0.012	23.450	0.009	0.009	0.000	0.000	0.000	0.000
200	A	239	ASN	0	-0.040	-0.012	20.706	0.002	0.002	0.000	0.000	0.000	0.000
201	A	240	ALA	0	-0.034	-0.002	19.113	0.014	0.014	0.000	0.000	0.000	0.000
202	A	241	TYR	0	-0.010	-0.005	9.828	0.000	0.000	0.000	0.000	0.000	0.000
203	A	242	HIS	0	-0.003	0.004	15.455	-0.073	-0.073	0.000	0.000	0.000	0.000
204	A	243	PHE	0	-0.005	-0.019	13.010	0.081	0.081	0.000	0.000	0.000	0.000
205	A	244	PRO	0	-0.010	-0.012	10.112	-0.053	-0.053	0.000	0.000	0.000	0.000
206	A	245	ASP	-1	-0.849	-0.926	12.697	0.404	0.404	0.000	0.000	0.000	0.000
207	A	246	GLU	-1	-0.845	-0.899	14.294	0.147	0.147	0.000	0.000	0.000	0.000
208	A	247	LEU	0	0.024	0.010	17.978	0.039	0.039	0.000	0.000	0.000	0.000
209	A	248	TYR	0	-0.020	-0.029	19.081	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	249	LYS	1	0.957	0.973	23.081	-0.214	-0.214	0.000	0.000	0.000	0.000
211	A	250	ASP	-1	-0.817	-0.882	26.502	0.218	0.218	0.000	0.000	0.000	0.000
212	A	251	GLY	0	0.056	0.039	26.398	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	252	TYR	0	-0.066	-0.015	26.662	0.008	0.008	0.000	0.000	0.000	0.000
214	A	253	ILE	0	0.019	0.012	21.783	0.021	0.021	0.000	0.000	0.000	0.000
215	A	254	ARG	1	0.740	0.816	20.753	-0.300	-0.300	0.000	0.000	0.000	0.000
216	A	255	ASN	0	-0.029	-0.035	18.318	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	256	PRO	0	0.101	0.045	18.888	0.059	0.059	0.000	0.000	0.000	0.000
218	A	257	HIS	0	0.058	0.030	19.217	0.004	0.004	0.000	0.000	0.000	0.000
219	A	258	THR	0	-0.073	-0.033	15.037	0.007	0.007	0.000	0.000	0.000	0.000
220	A	259	TYR	0	-0.026	-0.014	10.069	0.163	0.163	0.000	0.000	0.000	0.000
221	A	260	LEU	0	0.012	0.032	16.592	-0.056	-0.056	0.000	0.000	0.000	0.000
222	A	261	SER	0	-0.001	0.003	17.565	0.046	0.046	0.000	0.000	0.000	0.000
223	A	262	PRO	0	-0.021	-0.022	17.032	-0.066	-0.066	0.000	0.000	0.000	0.000
224	A	263	PRO	0	-0.023	0.002	19.963	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	264	ASN	0	0.068	0.020	22.800	0.016	0.016	0.000	0.000	0.000	0.000
226	A	265	ILE	0	-0.073	-0.026	21.150	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	266	GLU	-1	-0.833	-0.920	24.587	0.220	0.220	0.000	0.000	0.000	0.000
228	A	267	GLY	0	-0.031	-0.026	24.934	0.009	0.009	0.000	0.000	0.000	0.000
229	A	268	SER	0	-0.072	-0.032	23.458	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	269	MET	0	-0.002	0.009	23.782	0.005	0.005	0.000	0.000	0.000	0.000
231	A	270	ILE	0	0.011	-0.012	20.023	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	271	CYS	0	-0.041	0.029	21.311	0.006	0.006	0.000	0.000	0.000	0.000
233	A	272	VAL	0	0.024	0.013	18.911	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	273	VAL	0	-0.013	-0.008	21.288	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	274	GLN	0	-0.043	-0.008	19.482	0.019	0.019	0.000	0.000	0.000	0.000
236	A	275	GLY	0	0.024	0.008	18.939	-0.043	-0.043	0.000	0.000	0.000	0.000
237	A	276	THR	0	-0.042	-0.016	18.342	0.030	0.030	0.000	0.000	0.000	0.000
238	A	277	TYR	0	-0.012	-0.033	20.944	-0.051	-0.051	0.000	0.000	0.000	0.000
239	A	278	ALA	0	0.052	0.031	23.636	0.035	0.035	0.000	0.000	0.000	0.000
240	A	279	TYR	0	-0.023	-0.030	25.953	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	280	HIS	0	-0.001	0.002	27.702	0.001	0.001	0.000	0.000	0.000	0.000
242	A	281	HIS	1	0.790	0.872	29.955	-0.200	-0.200	0.000	0.000	0.000	0.000
243	A	282	TYR	0	0.005	-0.009	33.273	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	283	MET	0	-0.016	0.010	35.387	0.005	0.005	0.000	0.000	0.000	0.000
245	A	284	GLN	0	0.041	0.024	30.656	0.000	0.000	0.000	0.000	0.000	0.000
246	A	285	ASP	-1	-0.830	-0.923	36.000	0.135	0.135	0.000	0.000	0.000	0.000
247	A	286	ARG	1	0.891	0.942	38.231	-0.108	-0.108	0.000	0.000	0.000	0.000
248	A	287	ILE	0	-0.017	0.007	40.387	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	288	ASP	-1	-0.847	-0.938	41.019	0.109	0.109	0.000	0.000	0.000	0.000
250	A	289	ASP	-1	-0.779	-0.906	39.686	0.128	0.128	0.000	0.000	0.000	0.000
251	A	290	ASN	0	0.006	-0.001	41.152	0.007	0.007	0.000	0.000	0.000	0.000
252	A	291	GLY	0	-0.007	-0.006	42.216	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	292	TRP	0	-0.057	-0.010	43.813	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	293	GLY	0	0.060	0.026	41.077	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	294	SER	0	-0.033	-0.008	38.122	0.004	0.004	0.000	0.000	0.000	0.000
256	A	295	ALA	0	0.049	0.016	37.445	0.008	0.008	0.000	0.000	0.000	0.000
257	A	296	TYR	0	-0.029	-0.024	37.933	0.003	0.003	0.000	0.000	0.000	0.000
258	A	297	ARG	1	0.783	0.872	34.782	-0.140	-0.140	0.000	0.000	0.000	0.000
259	A	298	SER	0	-0.011	-0.005	33.250	0.008	0.008	0.000	0.000	0.000	0.000
260	A	299	LEU	0	0.040	0.015	33.059	0.010	0.010	0.000	0.000	0.000	0.000
261	A	300	GLN	0	0.004	0.008	33.590	0.010	0.010	0.000	0.000	0.000	0.000
262	A	301	THR	0	0.008	0.006	28.097	0.004	0.004	0.000	0.000	0.000	0.000
263	A	302	ILE	0	-0.032	-0.011	29.195	0.012	0.012	0.000	0.000	0.000	0.000
264	A	303	CYS	0	-0.039	-0.024	30.167	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	304	SER	0	-0.017	-0.023	27.856	0.007	0.007	0.000	0.000	0.000	0.000
266	A	305	TRP	0	-0.007	-0.008	23.282	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	306	PHE	0	0.013	-0.005	26.180	0.004	0.004	0.000	0.000	0.000	0.000
268	A	307	ARG	1	0.851	0.932	28.490	-0.159	-0.159	0.000	0.000	0.000	0.000
269	A	308	HIS	0	0.066	0.041	22.609	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	309	GLN	0	-0.049	-0.021	21.549	0.025	0.025	0.000	0.000	0.000	0.000
271	A	310	GLY	0	0.018	0.001	24.168	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	311	TYR	0	-0.053	-0.040	26.161	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	312	THR	0	-0.017	-0.007	29.739	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	313	GLU	-1	-0.849	-0.930	30.988	0.107	0.107	0.000	0.000	0.000	0.000
275	A	314	ARG	1	0.984	1.022	33.161	-0.091	-0.091	0.000	0.000	0.000	0.000
276	A	315	SER	0	-0.016	-0.007	34.154	0.008	0.008	0.000	0.000	0.000	0.000
277	A	316	ILE	0	-0.017	-0.015	30.620	0.001	0.001	0.000	0.000	0.000	0.000
278	A	317	PRO	0	-0.011	0.011	34.772	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	318	THR	0	0.014	-0.005	37.863	0.006	0.006	0.000	0.000	0.000	0.000
280	A	319	HIS	0	0.041	-0.015	39.202	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	320	ARG	1	0.955	0.975	42.481	-0.076	-0.076	0.000	0.000	0.000	0.000
282	A	321	GLU	-1	-0.812	-0.895	40.910	0.096	0.096	0.000	0.000	0.000	0.000
283	A	322	ILE	0	-0.017	0.008	39.917	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	323	GLN	0	-0.006	-0.019	43.121	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	324	GLN	0	-0.048	-0.029	46.570	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	325	ALA	0	0.067	0.042	43.912	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	326	LEU	0	0.020	0.002	45.160	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	327	VAL	0	-0.079	-0.034	47.654	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	328	ASP	-1	-0.934	-0.957	47.841	0.066	0.066	0.000	0.000	0.000	0.000
290	A	329	ALA	0	-0.068	-0.035	46.953	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	330	GLY	0	-0.019	-0.003	49.018	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	331	ASP	-1	-0.912	-0.959	48.801	0.076	0.076	0.000	0.000	0.000	0.000
293	A	332	LYS	1	0.796	0.893	48.703	-0.080	-0.080	0.000	0.000	0.000	0.000
294	A	333	PRO	0	0.033	0.025	52.696	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	334	ALA	0	0.130	0.031	54.053	0.003	0.003	0.000	0.000	0.000	0.000
296	A	335	THR	0	-0.049	-0.024	54.308	0.002	0.002	0.000	0.000	0.000	0.000
297	A	336	PHE	0	0.015	0.012	47.582	0.001	0.001	0.000	0.000	0.000	0.000
298	A	337	VAL	0	0.021	0.024	49.664	0.004	0.004	0.000	0.000	0.000	0.000
299	A	338	GLY	0	-0.067	-0.040	49.560	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	339	SER	0	-0.078	-0.033	50.551	0.001	0.001	0.000	0.000	0.000	0.000
301	A	340	ARG	1	0.979	0.981	47.891	-0.082	-0.082	0.000	0.000	0.000	0.000
302	A	341	GLN	0	0.001	0.007	48.296	0.002	0.002	0.000	0.000	0.000	0.000
303	A	342	TRP	0	0.048	0.037	44.705	0.003	0.003	0.000	0.000	0.000	0.000
304	A	343	ILE	0	-0.016	0.001	41.319	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	344	GLY	0	0.052	0.012	42.831	0.005	0.005	0.000	0.000	0.000	0.000
306	A	345	SER	0	-0.047	-0.064	39.829	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	346	ILE	0	0.008	0.007	41.115	0.001	0.001	0.000	0.000	0.000	0.000
308	A	347	GLU	-1	-0.730	-0.856	43.707	0.091	0.091	0.000	0.000	0.000	0.000
309	A	348	VAL	0	-0.024	-0.015	37.183	0.000	0.000	0.000	0.000	0.000	0.000
310	A	349	GLN	0	0.005	-0.008	38.941	0.000	0.000	0.000	0.000	0.000	0.000
311	A	350	MET	0	0.038	0.033	39.972	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	351	VAL	0	0.012	0.003	39.661	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	352	LEU	0	-0.033	-0.040	34.427	0.001	0.001	0.000	0.000	0.000	0.000
314	A	353	ASN	0	-0.046	-0.026	37.962	0.000	0.000	0.000	0.000	0.000	0.000
315	A	354	GLN	0	-0.080	-0.019	40.238	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	355	LEU	0	-0.031	-0.016	39.252	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	356	ILE	0	-0.055	-0.041	33.369	0.001	0.001	0.000	0.000	0.000	0.000
318	A	357	GLY	0	0.030	0.027	35.928	0.003	0.003	0.000	0.000	0.000	0.000
319	A	358	VAL	0	-0.053	-0.011	33.374	0.000	0.000	0.000	0.000	0.000	0.000
320	A	359	THR	0	0.034	0.032	36.106	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	360	SER	0	0.011	-0.022	35.532	0.007	0.007	0.000	0.000	0.000	0.000
322	A	361	LYS	1	0.863	0.940	34.808	-0.126	-0.126	0.000	0.000	0.000	0.000
323	A	362	ILE	0	0.009	-0.002	37.243	0.009	0.009	0.000	0.000	0.000	0.000
324	A	363	LEU	0	0.002	0.005	36.149	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	364	PHE	0	0.004	-0.008	39.512	0.003	0.003	0.000	0.000	0.000	0.000
326	A	365	VAL	0	0.034	0.009	39.305	0.000	0.000	0.000	0.000	0.000	0.000
327	A	366	ASN	0	-0.006	-0.006	42.740	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	367	GLN	0	0.097	0.060	44.370	0.001	0.001	0.000	0.000	0.000	0.000
329	A	368	GLY	0	0.030	0.020	41.742	0.004	0.004	0.000	0.000	0.000	0.000
330	A	369	SER	0	0.002	-0.029	40.582	0.008	0.008	0.000	0.000	0.000	0.000
331	A	370	GLU	-1	-0.906	-0.924	40.940	0.107	0.107	0.000	0.000	0.000	0.000
332	A	371	MET	0	-0.022	-0.004	36.023	0.000	0.000	0.000	0.000	0.000	0.000
333	A	372	ALA	0	-0.037	-0.037	36.071	0.008	0.008	0.000	0.000	0.000	0.000
334	A	373	SER	0	-0.020	-0.021	35.996	0.008	0.008	0.000	0.000	0.000	0.000
335	A	374	GLN	0	0.040	0.017	35.778	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	375	GLY	0	-0.002	-0.012	31.982	0.004	0.004	0.000	0.000	0.000	0.000
337	A	376	ARG	1	0.858	0.907	30.283	-0.129	-0.129	0.000	0.000	0.000	0.000
338	A	377	GLU	-1	-0.845	-0.915	31.777	0.129	0.129	0.000	0.000	0.000	0.000
339	A	378	LEU	0	-0.013	-0.012	29.710	0.007	0.007	0.000	0.000	0.000	0.000
340	A	379	ALA	0	0.082	0.032	27.109	0.013	0.013	0.000	0.000	0.000	0.000
341	A	380	ASN	0	-0.036	-0.011	27.119	0.010	0.010	0.000	0.000	0.000	0.000
342	A	381	HIS	1	0.862	0.954	28.689	-0.198	-0.198	0.000	0.000	0.000	0.000
343	A	382	PHE	0	-0.047	-0.044	24.231	0.005	0.005	0.000	0.000	0.000	0.000
344	A	383	GLN	0	0.014	-0.020	21.424	0.015	0.015	0.000	0.000	0.000	0.000
345	A	384	ASN	0	-0.023	-0.015	23.583	0.003	0.003	0.000	0.000	0.000	0.000
346	A	385	VAL	0	-0.029	-0.002	26.031	-0.016	-0.016	0.000	0.000	0.000	0.000
347	A	386	GLY	0	0.022	0.003	23.780	0.008	0.008	0.000	0.000	0.000	0.000
348	A	387	THR	0	-0.011	-0.013	24.246	0.029	0.029	0.000	0.000	0.000	0.000
349	A	388	PRO	0	0.030	0.017	26.158	0.000	0.000	0.000	0.000	0.000	0.000
350	A	389	VAL	0	-0.011	-0.003	28.046	-0.017	-0.017	0.000	0.000	0.000	0.000
351	A	390	MET	0	-0.020	0.028	31.469	0.006	0.006	0.000	0.000	0.000	0.000
352	A	391	VAL	0	-0.003	-0.004	34.079	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	392	GLY	0	0.042	0.009	36.711	0.001	0.001	0.000	0.000	0.000	0.000
354	A	393	GLY	0	0.039	0.008	40.387	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	394	GLY	0	0.005	0.007	42.234	0.001	0.001	0.000	0.000	0.000	0.000
356	A	395	VAL	0	-0.021	-0.012	45.048	0.000	0.000	0.000	0.000	0.000	0.000
357	A	396	LEU	0	-0.049	-0.003	40.226	0.003	0.003	0.000	0.000	0.000	0.000
358	A	397	ALA	0	0.012	-0.001	37.947	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	398	HIS	0	0.022	-0.001	33.504	0.010	0.010	0.000	0.000	0.000	0.000
360	A	399	THR	0	0.037	0.031	29.349	-0.013	-0.013	0.000	0.000	0.000	0.000
361	A	400	ILE	0	0.007	0.025	28.869	0.013	0.013	0.000	0.000	0.000	0.000
362	A	401	LEU	0	-0.067	-0.052	24.238	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	402	GLY	0	0.049	0.007	24.180	0.035	0.035	0.000	0.000	0.000	0.000
364	A	403	VAL	0	-0.048	-0.025	25.499	-0.012	-0.012	0.000	0.000	0.000	0.000
365	A	404	ALA	0	-0.014	0.005	25.092	0.019	0.019	0.000	0.000	0.000	0.000
366	A	405	TRP	0	0.014	-0.014	26.218	-0.018	-0.018	0.000	0.000	0.000	0.000
367	A	406	ASN	0	0.065	0.044	27.799	0.003	0.003	0.000	0.000	0.000	0.000
368	A	407	GLU	-1	-0.821	-0.884	29.927	0.125	0.125	0.000	0.000	0.000	0.000
369	A	408	THR	0	0.019	0.009	32.504	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	409	THR	0	-0.024	-0.009	31.219	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	410	GLY	0	0.030	0.024	33.938	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	411	GLN	0	-0.046	-0.028	31.600	0.008	0.008	0.000	0.000	0.000	0.000
373	A	412	ILE	0	-0.024	0.011	30.770	0.008	0.008	0.000	0.000	0.000	0.000
374	A	413	LYS	1	0.867	0.931	27.034	-0.259	-0.259	0.000	0.000	0.000	0.000
375	A	414	PHE	0	0.013	0.001	28.673	0.009	0.009	0.000	0.000	0.000	0.000
376	A	415	LEU	0	0.023	0.040	22.567	0.006	0.006	0.000	0.000	0.000	0.000
377	A	416	ILE	0	-0.015	-0.012	26.878	-0.010	-0.010	0.000	0.000	0.000	0.000
378	A	417	LEU	0	-0.021	-0.019	25.822	0.014	0.014	0.000	0.000	0.000	0.000
379	A	418	ASP	-1	-0.749	-0.870	28.857	0.168	0.168	0.000	0.000	0.000	0.000
380	A	419	PRO	0	-0.017	0.007	31.870	0.003	0.003	0.000	0.000	0.000	0.000
381	A	420	HIS	1	0.831	0.899	33.877	-0.164	-0.164	0.000	0.000	0.000	0.000
382	A	421	TYR	0	-0.032	-0.011	29.603	-0.010	-0.010	0.000	0.000	0.000	0.000
383	A	422	THR	0	-0.015	-0.024	33.542	-0.008	-0.008	0.000	0.000	0.000	0.000
384	A	423	GLY	0	0.004	0.010	33.139	-0.006	-0.006	0.000	0.000	0.000	0.000
385	A	424	ALA	0	0.055	0.027	30.088	0.006	0.006	0.000	0.000	0.000	0.000
386	A	425	GLU	-1	-0.783	-0.838	26.694	0.226	0.226	0.000	0.000	0.000	0.000
387	A	426	ASP	-1	-0.888	-0.972	25.191	0.247	0.247	0.000	0.000	0.000	0.000
388	A	427	LEU	0	0.000	-0.025	18.499	0.000	0.000	0.000	0.000	0.000	0.000
389	A	428	GLN	0	0.027	0.016	19.326	0.001	0.001	0.000	0.000	0.000	0.000
390	A	429	VAL	0	0.053	0.031	23.317	0.001	0.001	0.000	0.000	0.000	0.000
391	A	430	MET	0	-0.065	-0.004	24.578	0.009	0.009	0.000	0.000	0.000	0.000
392	A	431	LEU	0	0.024	-0.002	19.557	-0.008	-0.008	0.000	0.000	0.000	0.000
393	A	432	GLU	-1	-0.920	-0.942	23.593	0.304	0.304	0.000	0.000	0.000	0.000
394	A	433	LYS	1	0.869	0.914	25.742	-0.204	-0.204	0.000	0.000	0.000	0.000
395	A	434	GLY	0	0.011	0.033	27.193	-0.014	-0.014	0.000	0.000	0.000	0.000
396	A	435	TRP	0	-0.026	-0.007	27.924	-0.023	-0.023	0.000	0.000	0.000	0.000
397	A	436	CYS	0	-0.033	-0.005	24.163	0.007	0.007	0.000	0.000	0.000	0.000
398	A	437	GLY	0	0.048	0.011	25.097	0.014	0.014	0.000	0.000	0.000	0.000
399	A	438	TRP	0	-0.009	-0.004	21.547	-0.031	-0.031	0.000	0.000	0.000	0.000
400	A	439	LYS	1	0.871	0.938	26.863	-0.247	-0.247	0.000	0.000	0.000	0.000
401	A	440	SER	0	0.002	-0.032	30.481	0.009	0.009	0.000	0.000	0.000	0.000
402	A	441	PRO	0	0.001	-0.020	32.774	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	442	ASP	-1	-0.854	-0.883	35.937	0.145	0.145	0.000	0.000	0.000	0.000
404	A	443	PHE	0	-0.078	-0.037	34.452	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	444	TRP	0	-0.015	-0.013	33.564	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	445	ASN	0	0.021	0.019	38.922	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	446	LYS	1	1.013	1.011	42.535	-0.114	-0.114	0.000	0.000	0.000	0.000
408	A	447	ASP	-1	-0.887	-0.938	44.683	0.091	0.091	0.000	0.000	0.000	0.000
409	A	448	ALA	0	-0.070	-0.039	44.892	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	449	TYR	0	0.010	0.014	44.988	0.001	0.001	0.000	0.000	0.000	0.000
411	A	450	TYR	0	-0.039	-0.042	39.600	0.006	0.006	0.000	0.000	0.000	0.000
412	A	451	ASN	0	-0.020	0.003	41.304	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	452	LEU	0	-0.012	0.006	35.175	0.008	0.008	0.000	0.000	0.000	0.000
414	A	453	CYS	0	0.021	0.023	35.942	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	454	LEU	0	0.012	0.001	32.615	0.014	0.014	0.000	0.000	0.000	0.000
416	A	455	PRO	0	0.011	0.017	31.224	-0.012	-0.012	0.000	0.000	0.000	0.000
417	A	456	GLN	0	0.036	0.024	31.070	0.019	0.019	0.000	0.000	0.000	0.000
418	A	457	ARG	1	0.857	0.924	22.809	-0.201	-0.201	0.000	0.000	0.000	0.000
419	A	458	PRO	0	0.050	0.045	30.203	-0.008	-0.008	0.000	0.000	0.000	0.000
420	A	459	ASN	0	-0.029	-0.024	30.631	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	460	ALA	0	0.005	0.004	30.008	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	461	LEU	0	-0.007	-0.002	27.439	0.005	0.005	0.000	0.000	0.000	0.000

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