FMO DATABASE

FMODB ID: VQ7Q1

Calculation Name: 3S6K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3S6K

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	438
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7429846.731477
FMO2-HF: Nuclear repulsion	7262111.349857
FMO2-HF: Total energy	-167735.38162
FMO2-MP2: Total energy	-168232.813013

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:10:GLN)

Summations of interaction energy for fragment #1(A:10:GLN)

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.
-12.89	-8.255	0.173	-1.718	-3.091	0.002

Interaction energy analysis for fragmet #1(A:10:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.020

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	12	ARG	1	0.973	0.964	3.680	-4.953	-2.787	-0.001	-0.871	-1.294	0.006
4	A	13	GLN	0	0.000	-0.004	3.095	-3.185	-1.348	0.167	-0.620	-1.385	-0.003
5	A	14	THR	0	0.023	-0.027	4.534	-0.259	-0.074	-0.001	-0.025	-0.159	0.000
6	A	15	ILE	0	0.011	0.059	6.817	-0.053	-0.053	0.000	0.000	0.000	0.000
7	A	16	VAL	0	0.045	-0.010	8.190	-0.155	-0.155	0.000	0.000	0.000	0.000
8	A	17	ARG	1	0.857	0.950	7.976	-0.389	-0.389	0.000	0.000	0.000	0.000
9	A	18	LEU	0	0.009	-0.004	10.826	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	19	LEU	0	-0.035	0.021	11.587	-0.068	-0.068	0.000	0.000	0.000	0.000
11	A	20	SER	0	-0.024	-0.032	13.579	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	21	SER	0	-0.008	0.007	15.376	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	22	MET	0	-0.041	-0.013	17.947	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	23	ALA	0	0.038	0.010	19.804	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	24	SER	0	0.007	-0.021	20.866	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	25	ALA	0	0.044	0.021	16.219	0.012	0.012	0.000	0.000	0.000	0.000
17	A	26	LYS	1	0.977	1.006	16.383	-0.098	-0.098	0.000	0.000	0.000	0.000
18	A	27	GLU	-1	-0.896	-0.941	17.736	0.174	0.174	0.000	0.000	0.000	0.000
19	A	28	ILE	0	0.012	0.013	14.517	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	29	SER	0	-0.041	-0.045	12.318	0.021	0.021	0.000	0.000	0.000	0.000
21	A	30	GLN	0	0.031	0.009	12.295	0.036	0.036	0.000	0.000	0.000	0.000
22	A	31	TYR	0	0.019	0.007	14.399	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	32	LEU	0	-0.026	-0.005	9.237	0.025	0.025	0.000	0.000	0.000	0.000
24	A	33	LYS	1	0.872	0.917	8.595	-0.146	-0.146	0.000	0.000	0.000	0.000
25	A	34	ARG	1	0.888	0.978	11.142	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	35	PHE	0	0.070	0.037	11.778	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	36	SER	0	-0.133	-0.048	7.582	0.120	0.120	0.000	0.000	0.000	0.000
28	A	37	GLN	0	-0.036	-0.012	8.540	-0.043	-0.043	0.000	0.000	0.000	0.000
29	A	38	LEU	0	0.033	-0.008	9.804	0.091	0.091	0.000	0.000	0.000	0.000
30	A	39	ASP	-1	-0.801	-0.886	12.592	-0.489	-0.489	0.000	0.000	0.000	0.000
31	A	40	ALA	0	0.007	0.024	9.843	-0.082	-0.082	0.000	0.000	0.000	0.000
32	A	41	LYS	1	0.929	0.932	11.064	0.503	0.503	0.000	0.000	0.000	0.000
33	A	42	ARG	1	0.789	0.905	14.279	0.375	0.375	0.000	0.000	0.000	0.000
34	A	43	PHE	0	0.046	0.031	11.403	0.029	0.029	0.000	0.000	0.000	0.000
35	A	44	ALA	0	-0.065	-0.032	13.520	0.075	0.075	0.000	0.000	0.000	0.000
36	A	45	VAL	0	0.061	0.002	15.922	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	46	VAL	0	-0.017	0.002	17.402	0.027	0.027	0.000	0.000	0.000	0.000
38	A	47	LYS	1	0.946	0.992	20.264	0.103	0.103	0.000	0.000	0.000	0.000
39	A	48	VAL	0	-0.004	0.029	22.925	0.020	0.020	0.000	0.000	0.000	0.000
40	A	49	GLY	0	0.069	0.009	25.478	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	50	GLY	0	-0.004	-0.016	28.933	0.004	0.004	0.000	0.000	0.000	0.000
42	A	51	ALA	0	-0.010	-0.011	31.331	0.003	0.003	0.000	0.000	0.000	0.000
43	A	52	VAL	0	0.001	0.001	26.137	0.007	0.007	0.000	0.000	0.000	0.000
44	A	53	LEU	0	-0.047	-0.004	25.994	0.003	0.003	0.000	0.000	0.000	0.000
45	A	54	ARG	1	0.872	0.931	28.365	0.018	0.018	0.000	0.000	0.000	0.000
46	A	55	ASP	-1	-0.925	-0.956	31.111	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	56	ASP	-1	-0.904	-0.953	26.440	0.037	0.037	0.000	0.000	0.000	0.000
48	A	57	LEU	0	0.023	0.005	24.427	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	58	GLU	-1	-0.875	-0.936	23.315	0.007	0.007	0.000	0.000	0.000	0.000
50	A	59	ALA	0	0.031	0.016	21.763	0.004	0.004	0.000	0.000	0.000	0.000
51	A	60	LEU	0	-0.020	0.015	20.743	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	61	THR	0	-0.031	-0.032	19.353	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	62	SER	0	0.039	0.045	17.653	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	63	SER	0	-0.059	-0.049	16.227	0.017	0.017	0.000	0.000	0.000	0.000
55	A	64	LEU	0	-0.049	-0.033	14.899	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	65	SER	0	-0.005	-0.032	13.694	-0.087	-0.087	0.000	0.000	0.000	0.000
57	A	66	PHE	0	0.029	0.009	10.531	-0.097	-0.097	0.000	0.000	0.000	0.000
58	A	67	LEU	0	-0.033	0.000	9.668	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	68	GLN	0	0.036	0.004	8.416	-0.269	-0.269	0.000	0.000	0.000	0.000
60	A	69	GLU	-1	-0.965	-0.950	8.431	-0.185	-0.185	0.000	0.000	0.000	0.000
61	A	70	VAL	0	-0.097	-0.045	4.890	0.221	0.221	0.000	0.000	0.000	0.000
62	A	71	GLY	0	-0.042	-0.034	3.491	-3.763	-3.316	0.008	-0.202	-0.253	-0.001
63	A	72	LEU	0	-0.056	-0.021	5.768	0.432	0.432	0.000	0.000	0.000	0.000
64	A	73	THR	0	0.077	0.017	8.969	0.146	0.146	0.000	0.000	0.000	0.000
65	A	74	PRO	0	-0.034	-0.003	11.632	0.086	0.086	0.000	0.000	0.000	0.000
66	A	75	ILE	0	0.007	-0.017	15.011	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	76	VAL	0	-0.039	-0.017	17.594	0.039	0.039	0.000	0.000	0.000	0.000
68	A	77	LEU	0	0.025	0.014	20.298	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	78	HIS	0	-0.033	-0.024	24.038	0.029	0.029	0.000	0.000	0.000	0.000
70	A	79	GLY	0	0.084	0.017	26.513	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	80	ALA	0	-0.063	-0.039	30.315	0.008	0.008	0.000	0.000	0.000	0.000
72	A	81	GLY	0	0.046	0.027	32.100	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	82	PRO	0	0.028	0.030	34.129	0.002	0.002	0.000	0.000	0.000	0.000
74	A	83	GLN	0	0.039	0.003	31.742	0.000	0.000	0.000	0.000	0.000	0.000
75	A	84	LEU	0	0.004	0.030	36.525	0.001	0.001	0.000	0.000	0.000	0.000
76	A	85	ASP	-1	-0.793	-0.885	38.179	-0.037	-0.037	0.000	0.000	0.000	0.000
77	A	86	ALA	0	-0.027	-0.005	40.380	0.003	0.003	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.958	-0.988	39.842	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	88	LEU	0	-0.037	-0.017	41.667	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	89	SER	0	-0.059	-0.039	43.747	0.001	0.001	0.000	0.000	0.000	0.000
81	A	90	ALA	0	0.007	0.019	45.729	0.002	0.002	0.000	0.000	0.000	0.000
82	A	91	ALA	0	-0.011	0.003	47.343	0.001	0.001	0.000	0.000	0.000	0.000
83	A	92	GLY	0	-0.001	0.007	48.206	0.002	0.002	0.000	0.000	0.000	0.000
84	A	93	ILE	0	-0.044	-0.038	48.564	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	94	GLH	0	-0.013	-0.004	42.708	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	95	LYS	1	0.947	0.951	47.573	0.024	0.024	0.000	0.000	0.000	0.000
87	A	96	GLN	0	-0.031	-0.010	49.394	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	97	THR	0	-0.014	-0.015	45.400	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	98	VAL	0	0.007	0.012	47.354	0.000	0.000	0.000	0.000	0.000	0.000
90	A	99	ASN	0	0.058	0.048	44.603	0.004	0.004	0.000	0.000	0.000	0.000
91	A	100	GLY	0	-0.001	0.003	44.040	0.000	0.000	0.000	0.000	0.000	0.000
92	A	101	LEU	0	-0.042	-0.019	39.609	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	102	ARG	1	0.880	0.914	39.598	0.046	0.046	0.000	0.000	0.000	0.000
94	A	103	VAL	0	0.025	0.009	43.927	0.000	0.000	0.000	0.000	0.000	0.000
95	A	104	THR	0	-0.046	-0.006	41.916	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	105	SER	0	0.080	0.038	45.210	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	106	PRO	0	0.116	0.038	45.715	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	107	HIS	0	-0.042	0.000	45.673	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	108	ALA	0	0.014	-0.016	44.855	0.001	0.001	0.000	0.000	0.000	0.000
100	A	109	LEU	0	0.066	0.054	40.627	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	110	ALA	0	-0.037	-0.025	40.320	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	111	ILE	0	0.023	-0.001	41.000	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	112	VAL	0	0.062	0.046	37.496	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	113	ARG	1	0.938	0.990	35.917	0.076	0.076	0.000	0.000	0.000	0.000
105	A	114	LYS	1	0.884	0.946	35.318	0.065	0.065	0.000	0.000	0.000	0.000
106	A	115	VAL	0	0.069	0.049	35.373	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	116	PHE	0	0.026	-0.009	31.409	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	117	GLN	0	-0.031	-0.007	31.097	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	118	ALA	0	0.003	-0.003	30.737	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	119	SER	0	-0.050	-0.024	30.328	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	120	ASN	0	0.075	0.028	25.481	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	121	LEU	0	-0.006	-0.003	26.046	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	122	LYS	1	0.930	0.971	26.232	0.045	0.045	0.000	0.000	0.000	0.000
114	A	123	LEU	0	0.015	0.000	22.014	0.006	0.006	0.000	0.000	0.000	0.000
115	A	124	VAL	0	0.005	-0.005	21.289	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	125	GLU	-1	-0.884	-0.945	21.680	-0.134	-0.134	0.000	0.000	0.000	0.000
117	A	126	ALA	0	-0.024	0.003	22.624	0.005	0.005	0.000	0.000	0.000	0.000
118	A	127	LEU	0	-0.002	-0.008	16.756	0.007	0.007	0.000	0.000	0.000	0.000
119	A	128	GLN	0	-0.001	-0.004	18.380	-0.038	-0.038	0.000	0.000	0.000	0.000
120	A	129	GLN	0	-0.054	-0.033	19.608	0.010	0.010	0.000	0.000	0.000	0.000
121	A	130	ASN	0	-0.056	-0.018	17.052	0.040	0.040	0.000	0.000	0.000	0.000
122	A	131	GLY	0	0.023	0.017	16.122	0.037	0.037	0.000	0.000	0.000	0.000
123	A	132	ALA	0	-0.078	-0.024	14.254	-0.043	-0.043	0.000	0.000	0.000	0.000
124	A	133	ARG	1	0.950	0.970	10.589	0.733	0.733	0.000	0.000	0.000	0.000
125	A	134	ALA	0	-0.017	0.019	15.917	-0.055	-0.055	0.000	0.000	0.000	0.000
126	A	135	THR	0	-0.027	-0.095	18.190	0.005	0.005	0.000	0.000	0.000	0.000
127	A	136	SER	0	-0.074	0.029	20.700	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	137	ILE	0	0.072	0.038	22.344	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	138	THR	0	-0.018	-0.003	25.274	0.009	0.009	0.000	0.000	0.000	0.000
130	A	139	GLY	0	-0.046	-0.023	28.597	0.015	0.015	0.000	0.000	0.000	0.000
131	A	140	GLY	0	0.055	0.032	29.132	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	141	VAL	0	-0.034	-0.014	25.421	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	142	PHE	0	0.005	0.007	26.845	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	143	GLU	-1	-0.840	-0.893	31.260	-0.113	-0.113	0.000	0.000	0.000	0.000
135	A	144	ALA	0	-0.070	-0.022	34.361	0.008	0.008	0.000	0.000	0.000	0.000
136	A	145	GLU	-1	-0.928	-0.976	36.574	-0.076	-0.076	0.000	0.000	0.000	0.000
137	A	146	TYR	0	-0.015	-0.007	39.931	0.002	0.002	0.000	0.000	0.000	0.000
138	A	147	LEU	0	-0.007	0.014	41.205	0.002	0.002	0.000	0.000	0.000	0.000
139	A	148	ASN	0	-0.008	-0.034	44.172	0.003	0.003	0.000	0.000	0.000	0.000
140	A	149	ARG	1	0.956	0.998	47.017	0.044	0.044	0.000	0.000	0.000	0.000
141	A	150	ASP	-1	-0.863	-0.928	49.083	-0.042	-0.042	0.000	0.000	0.000	0.000
142	A	151	THR	0	-0.067	-0.038	49.658	0.001	0.001	0.000	0.000	0.000	0.000
143	A	152	TYR	0	-0.014	-0.020	45.893	0.001	0.001	0.000	0.000	0.000	0.000
144	A	153	GLY	0	0.022	0.010	46.769	0.000	0.000	0.000	0.000	0.000	0.000
145	A	154	LEU	0	-0.041	-0.014	42.791	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	155	VAL	0	-0.039	-0.023	40.134	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	156	GLY	0	-0.028	-0.043	39.564	0.002	0.002	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.905	-0.948	35.997	-0.084	-0.084	0.000	0.000	0.000	0.000
149	A	158	VAL	0	-0.008	-0.013	31.552	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	159	LYS	1	0.839	0.949	33.729	0.096	0.096	0.000	0.000	0.000	0.000
151	A	160	ALA	0	0.011	0.016	32.225	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	161	VAL	0	-0.023	-0.015	27.255	0.003	0.003	0.000	0.000	0.000	0.000
153	A	162	ASN	0	0.012	0.019	27.770	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	163	LEU	0	0.103	0.030	21.024	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.041	0.030	22.417	-0.034	-0.034	0.000	0.000	0.000	0.000
156	A	165	PRO	0	-0.055	-0.033	22.591	-0.031	-0.031	0.000	0.000	0.000	0.000
157	A	166	ILE	0	0.004	-0.008	19.487	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	167	GLU	-1	-0.958	-0.980	18.178	-0.412	-0.412	0.000	0.000	0.000	0.000
159	A	168	ALA	0	0.001	0.030	17.887	-0.060	-0.060	0.000	0.000	0.000	0.000
160	A	169	SER	0	0.074	-0.003	17.773	-0.073	-0.073	0.000	0.000	0.000	0.000
161	A	170	LEU	0	-0.039	0.004	13.345	-0.066	-0.066	0.000	0.000	0.000	0.000
162	A	171	GLN	0	-0.069	-0.034	13.469	-0.111	-0.111	0.000	0.000	0.000	0.000
163	A	172	ALA	0	-0.067	-0.018	13.896	-0.072	-0.072	0.000	0.000	0.000	0.000
164	A	173	GLY	0	-0.040	-0.018	11.579	-0.137	-0.137	0.000	0.000	0.000	0.000
165	A	174	SER	0	-0.042	-0.051	12.280	0.034	0.034	0.000	0.000	0.000	0.000
166	A	175	ILE	0	-0.002	0.003	14.005	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	176	PRO	0	0.030	0.024	15.968	0.069	0.069	0.000	0.000	0.000	0.000
168	A	177	VAL	0	-0.039	-0.043	19.315	0.031	0.031	0.000	0.000	0.000	0.000
169	A	178	ILE	0	0.052	0.052	21.781	0.024	0.024	0.000	0.000	0.000	0.000
170	A	179	THR	0	-0.052	-0.037	24.610	0.014	0.014	0.000	0.000	0.000	0.000
171	A	180	SER	0	0.013	0.018	28.244	0.000	0.000	0.000	0.000	0.000	0.000
172	A	181	LEU	0	-0.058	-0.049	31.179	0.011	0.011	0.000	0.000	0.000	0.000
173	A	182	GLY	0	0.048	0.004	32.517	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	183	GLU	-1	-0.881	-0.971	33.637	-0.137	-0.137	0.000	0.000	0.000	0.000
175	A	184	THR	0	-0.058	-0.043	36.606	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	185	PRO	0	0.081	0.059	37.865	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	186	SER	0	-0.052	-0.021	39.243	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	187	GLY	0	0.030	0.002	38.484	0.004	0.004	0.000	0.000	0.000	0.000
179	A	188	GLN	0	-0.011	0.014	39.493	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	189	ILE	0	0.011	0.022	36.543	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	190	LEU	0	-0.004	-0.025	38.673	0.006	0.006	0.000	0.000	0.000	0.000
182	A	191	ASN	0	-0.019	-0.018	37.128	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	192	VAL	0	0.056	0.049	33.234	0.002	0.002	0.000	0.000	0.000	0.000
184	A	193	ASN	0	-0.052	-0.035	35.483	0.000	0.000	0.000	0.000	0.000	0.000
185	A	194	ALA	0	0.077	0.026	30.741	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	195	ASP	-1	-0.974	-0.989	30.194	-0.072	-0.072	0.000	0.000	0.000	0.000
187	A	196	PHE	0	0.040	0.001	31.001	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	197	ALA	0	0.066	0.047	29.498	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	198	ALA	0	-0.034	-0.018	26.022	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	199	ASN	0	-0.022	-0.003	26.467	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	200	GLU	-1	-0.846	-0.937	28.009	-0.127	-0.127	0.000	0.000	0.000	0.000
192	A	201	LEU	0	0.004	0.012	21.916	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	202	VAL	0	-0.011	-0.006	22.154	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	203	GLN	0	0.083	0.069	23.511	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	204	GLU	-1	-0.867	-0.957	23.581	-0.229	-0.229	0.000	0.000	0.000	0.000
196	A	205	LEU	0	-0.072	-0.027	17.375	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	206	GLN	0	-0.033	-0.028	19.783	-0.030	-0.030	0.000	0.000	0.000	0.000
198	A	207	PRO	0	0.030	0.022	17.819	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	208	TYR	0	0.050	0.035	14.635	0.033	0.033	0.000	0.000	0.000	0.000
200	A	209	LYS	1	0.734	0.864	15.844	0.029	0.029	0.000	0.000	0.000	0.000
201	A	210	ILE	0	0.022	-0.022	17.768	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	211	ILE	0	0.027	0.049	18.802	0.017	0.017	0.000	0.000	0.000	0.000
203	A	212	PHE	0	-0.010	-0.027	21.622	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	213	LEU	0	0.052	0.029	21.237	0.013	0.013	0.000	0.000	0.000	0.000
205	A	214	THR	0	-0.055	-0.029	25.147	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	215	GLY	0	-0.004	-0.002	28.389	0.007	0.007	0.000	0.000	0.000	0.000
207	A	216	THR	0	0.007	0.000	30.401	0.006	0.006	0.000	0.000	0.000	0.000
208	A	217	GLY	0	-0.001	-0.019	29.184	0.007	0.007	0.000	0.000	0.000	0.000
209	A	218	GLY	0	0.020	0.020	29.565	0.006	0.006	0.000	0.000	0.000	0.000
210	A	219	LEU	0	-0.050	-0.029	30.282	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	220	LEU	0	-0.017	-0.008	33.128	0.006	0.006	0.000	0.000	0.000	0.000
212	A	221	ASP	-1	-0.687	-0.854	36.209	0.033	0.033	0.000	0.000	0.000	0.000
213	A	222	ALA	0	-0.033	-0.023	38.757	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	223	GLU	-1	-0.993	-0.982	40.326	0.042	0.042	0.000	0.000	0.000	0.000
215	A	224	GLY	0	-0.034	-0.017	39.260	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	225	LYS	1	0.861	0.897	34.945	-0.057	-0.057	0.000	0.000	0.000	0.000
217	A	226	LEU	0	-0.050	-0.027	29.069	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	227	ILE	0	0.039	0.033	32.243	0.007	0.007	0.000	0.000	0.000	0.000
219	A	228	ASP	-1	-0.959	-0.971	26.438	0.082	0.082	0.000	0.000	0.000	0.000
220	A	229	SER	0	-0.096	-0.062	27.912	0.002	0.002	0.000	0.000	0.000	0.000
221	A	230	ILE	0	0.061	0.033	29.231	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	231	ASN	0	-0.019	-0.042	29.326	0.007	0.007	0.000	0.000	0.000	0.000
223	A	232	LEU	0	0.019	0.007	31.011	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.023	-0.004	32.815	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	234	THR	0	0.012	0.010	33.339	0.001	0.001	0.000	0.000	0.000	0.000
226	A	235	GLU	-1	-0.928	-0.969	33.768	0.023	0.023	0.000	0.000	0.000	0.000
227	A	236	TYR	0	-0.042	-0.013	36.235	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	237	ASP	-1	-0.778	-0.884	37.355	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	238	HIS	0	-0.022	0.004	40.516	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	239	LEU	0	-0.033	-0.052	35.793	0.002	0.002	0.000	0.000	0.000	0.000
231	A	240	MET	0	-0.053	-0.016	39.155	0.000	0.000	0.000	0.000	0.000	0.000
232	A	241	GLN	0	-0.034	-0.030	41.282	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	242	GLN	0	-0.072	-0.015	40.927	0.002	0.002	0.000	0.000	0.000	0.000
234	A	243	PRO	0	0.074	0.035	43.494	0.000	0.000	0.000	0.000	0.000	0.000
235	A	244	TRP	0	-0.086	0.000	37.553	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	245	ILE	0	0.018	0.008	39.496	0.000	0.000	0.000	0.000	0.000	0.000
237	A	246	ASN	0	0.032	-0.011	40.782	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	247	GLY	0	0.034	0.026	42.848	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	248	GLY	0	0.021	-0.001	39.880	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	249	MET	0	0.003	0.029	35.897	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	250	ARG	1	0.947	0.976	36.906	0.010	0.010	0.000	0.000	0.000	0.000
242	A	251	VAL	0	0.064	0.040	37.041	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	252	LYS	1	0.830	0.916	30.416	0.043	0.043	0.000	0.000	0.000	0.000
244	A	253	ILE	0	0.011	0.004	32.977	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	254	GLU	-1	-0.866	-0.963	33.675	-0.029	-0.029	0.000	0.000	0.000	0.000
246	A	255	GLN	0	-0.012	0.007	31.327	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	256	ILE	0	-0.045	-0.025	28.286	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	257	LYS	1	0.908	0.946	29.717	0.032	0.032	0.000	0.000	0.000	0.000
249	A	258	ASP	-1	-0.947	-0.982	31.793	-0.062	-0.062	0.000	0.000	0.000	0.000
250	A	259	LEU	0	0.012	-0.002	25.574	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	260	LEU	0	0.059	0.045	24.772	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	261	ASP	-1	-0.883	-0.931	27.642	-0.044	-0.044	0.000	0.000	0.000	0.000
253	A	262	ARG	1	0.718	0.850	28.101	0.090	0.090	0.000	0.000	0.000	0.000
254	A	263	LEU	0	-0.075	-0.043	22.222	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	264	PRO	0	0.003	0.013	20.779	0.010	0.010	0.000	0.000	0.000	0.000
256	A	265	LEU	0	0.004	0.002	23.653	0.005	0.005	0.000	0.000	0.000	0.000
257	A	266	GLU	-1	-0.917	-0.985	18.585	-0.033	-0.033	0.000	0.000	0.000	0.000
258	A	267	SER	0	0.055	0.051	20.061	0.011	0.011	0.000	0.000	0.000	0.000
259	A	268	SER	0	-0.021	-0.020	20.448	0.022	0.022	0.000	0.000	0.000	0.000
260	A	269	VAL	0	0.105	0.067	21.992	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	270	SER	0	-0.030	-0.032	21.987	0.015	0.015	0.000	0.000	0.000	0.000
262	A	271	ILE	0	-0.021	0.032	24.069	0.005	0.005	0.000	0.000	0.000	0.000
263	A	272	THR	0	0.058	0.046	21.948	0.008	0.008	0.000	0.000	0.000	0.000
264	A	273	ARG	1	0.980	0.992	24.966	-0.070	-0.070	0.000	0.000	0.000	0.000
265	A	274	PRO	0	0.013	-0.005	21.989	0.007	0.007	0.000	0.000	0.000	0.000
266	A	275	ALA	0	0.011	-0.001	20.960	0.009	0.009	0.000	0.000	0.000	0.000
267	A	276	ASP	-1	-0.927	-0.966	21.245	0.115	0.115	0.000	0.000	0.000	0.000
268	A	277	LEU	0	0.002	0.003	16.565	0.021	0.021	0.000	0.000	0.000	0.000
269	A	278	ALA	0	0.032	0.011	15.713	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	279	LYS	1	0.962	0.971	16.764	-0.178	-0.178	0.000	0.000	0.000	0.000
271	A	280	GLU	-1	-0.842	-0.918	19.373	0.093	0.093	0.000	0.000	0.000	0.000
272	A	281	LEU	0	-0.050	0.002	15.392	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	282	PHE	0	-0.062	-0.034	10.965	0.042	0.042	0.000	0.000	0.000	0.000
274	A	283	THR	0	-0.063	-0.055	15.342	0.040	0.040	0.000	0.000	0.000	0.000
275	A	284	HIS	0	-0.002	0.015	18.693	-0.035	-0.035	0.000	0.000	0.000	0.000
276	A	285	LYS	1	0.952	0.943	21.363	-0.134	-0.134	0.000	0.000	0.000	0.000
277	A	286	GLY	0	0.033	0.059	22.154	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	287	SER	0	-0.159	-0.116	22.791	0.005	0.005	0.000	0.000	0.000	0.000
279	A	288	GLY	0	0.069	0.033	25.285	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	289	THR	0	0.018	0.039	25.758	0.002	0.002	0.000	0.000	0.000	0.000
281	A	290	LEU	0	0.036	0.043	21.997	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	291	VAL	0	0.006	-0.033	25.370	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	292	ARG	1	0.884	0.958	21.962	-0.058	-0.058	0.000	0.000	0.000	0.000
284	A	293	ARG	1	0.971	1.000	26.794	0.039	0.039	0.000	0.000	0.000	0.000
285	A	294	GLY	0	-0.017	-0.018	27.941	0.003	0.003	0.000	0.000	0.000	0.000
286	A	295	GLU	-1	-0.800	-0.920	28.535	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	296	ARG	1	0.971	1.002	31.488	0.022	0.022	0.000	0.000	0.000	0.000
288	A	297	VAL	0	0.029	0.018	33.811	0.001	0.001	0.000	0.000	0.000	0.000
289	A	298	LEU	0	-0.024	0.001	36.259	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	299	ARG	1	0.937	0.969	39.224	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	300	ALA	0	0.056	0.006	41.673	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	301	THR	0	0.014	-0.005	43.521	0.002	0.002	0.000	0.000	0.000	0.000
293	A	302	SER	0	0.019	0.021	46.424	0.001	0.001	0.000	0.000	0.000	0.000
294	A	303	TRP	0	-0.016	-0.014	44.140	0.000	0.000	0.000	0.000	0.000	0.000
295	A	304	ASP	-1	-0.950	-0.982	44.870	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	305	GLU	-1	-0.955	-0.956	45.013	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	306	LEU	0	-0.045	-0.042	39.020	0.001	0.001	0.000	0.000	0.000	0.000
298	A	307	ASP	-1	-0.832	-0.918	37.751	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	308	LEU	0	0.023	-0.009	37.798	0.001	0.001	0.000	0.000	0.000	0.000
300	A	309	PRO	0	0.027	0.012	37.542	0.002	0.002	0.000	0.000	0.000	0.000
301	A	310	ARG	1	0.918	0.986	30.608	0.014	0.014	0.000	0.000	0.000	0.000
302	A	311	LEU	0	0.040	-0.001	33.290	0.003	0.003	0.000	0.000	0.000	0.000
303	A	312	THR	0	-0.022	-0.007	33.886	0.004	0.004	0.000	0.000	0.000	0.000
304	A	313	SER	0	0.042	0.017	30.081	0.002	0.002	0.000	0.000	0.000	0.000
305	A	314	LEU	0	-0.031	0.004	28.875	0.002	0.002	0.000	0.000	0.000	0.000
306	A	315	ILE	0	-0.109	-0.061	29.828	0.007	0.007	0.000	0.000	0.000	0.000
307	A	316	GLU	-1	-0.978	-1.001	29.312	0.005	0.005	0.000	0.000	0.000	0.000
308	A	317	SER	0	-0.037	0.006	25.245	0.004	0.004	0.000	0.000	0.000	0.000
309	A	318	SER	0	-0.042	-0.006	25.401	0.006	0.006	0.000	0.000	0.000	0.000
310	A	319	PHE	0	-0.097	-0.053	26.834	0.009	0.009	0.000	0.000	0.000	0.000
311	A	320	GLY	0	-0.033	-0.015	27.426	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	321	ARG	1	0.926	0.962	28.447	-0.043	-0.043	0.000	0.000	0.000	0.000
313	A	322	THR	0	0.116	0.072	31.262	0.001	0.001	0.000	0.000	0.000	0.000
314	A	323	LEU	0	-0.052	-0.022	33.924	0.003	0.003	0.000	0.000	0.000	0.000
315	A	324	VAL	0	-0.043	-0.018	36.865	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	325	PRO	0	0.049	0.006	39.743	0.000	0.000	0.000	0.000	0.000	0.000
317	A	326	ASP	-1	-0.894	-0.956	41.810	0.007	0.007	0.000	0.000	0.000	0.000
318	A	327	TYR	0	-0.048	-0.079	40.007	0.000	0.000	0.000	0.000	0.000	0.000
319	A	328	PHE	0	0.013	-0.022	37.521	0.001	0.001	0.000	0.000	0.000	0.000
320	A	329	SER	0	0.009	0.035	43.219	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	330	ASN	0	-0.073	-0.037	45.870	0.001	0.001	0.000	0.000	0.000	0.000
322	A	331	THR	0	-0.009	-0.010	42.153	0.000	0.000	0.000	0.000	0.000	0.000
323	A	332	LYS	1	0.874	0.959	45.426	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	333	LEU	0	-0.026	-0.020	42.054	0.002	0.002	0.000	0.000	0.000	0.000
325	A	334	LEU	0	0.013	0.027	45.419	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	335	ARG	1	0.916	0.954	43.140	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	336	ALA	0	0.003	0.007	40.338	0.002	0.002	0.000	0.000	0.000	0.000
328	A	337	TYR	0	0.027	0.013	36.557	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	338	VAL	0	0.037	0.019	34.865	0.003	0.003	0.000	0.000	0.000	0.000
330	A	339	SER	0	-0.041	-0.035	31.121	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	340	GLU	-1	-0.803	-0.930	32.615	-0.025	-0.025	0.000	0.000	0.000	0.000
332	A	341	ASN	0	0.055	0.068	28.090	0.002	0.002	0.000	0.000	0.000	0.000
333	A	342	TYR	0	-0.163	-0.088	31.266	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	343	ARG	1	0.754	0.846	23.417	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	344	ALA	0	-0.020	-0.013	28.032	0.008	0.008	0.000	0.000	0.000	0.000
336	A	345	ALA	0	0.028	0.005	30.228	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	346	VAL	0	-0.024	-0.001	33.071	0.006	0.006	0.000	0.000	0.000	0.000
338	A	347	ILE	0	-0.028	-0.020	35.639	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	348	LEU	0	0.042	0.020	38.774	0.002	0.002	0.000	0.000	0.000	0.000
340	A	349	THR	0	-0.004	-0.009	41.527	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	350	ASP	-1	-0.850	-0.942	44.239	0.022	0.022	0.000	0.000	0.000	0.000
342	A	351	GLU	-1	-0.938	-0.979	45.073	0.031	0.031	0.000	0.000	0.000	0.000
343	A	352	GLY	0	0.085	0.028	47.999	0.001	0.001	0.000	0.000	0.000	0.000
344	A	353	MET	0	-0.077	-0.040	50.820	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	354	LEU	0	0.006	0.009	54.352	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	355	GLY	0	0.005	0.002	56.294	0.000	0.000	0.000	0.000	0.000	0.000
347	A	356	ALA	0	-0.015	-0.019	53.345	0.000	0.000	0.000	0.000	0.000	0.000
348	A	357	SER	0	0.018	0.081	51.987	0.001	0.001	0.000	0.000	0.000	0.000
349	A	358	ALA	0	-0.070	-0.073	51.649	0.000	0.000	0.000	0.000	0.000	0.000
350	A	359	LEU	0	-0.005	-0.006	46.555	0.000	0.000	0.000	0.000	0.000	0.000
351	A	360	ILE	0	0.016	0.026	43.691	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	361	TYR	0	-0.026	-0.015	40.322	0.004	0.004	0.000	0.000	0.000	0.000
353	A	362	LEU	0	0.014	-0.001	34.724	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	363	ASP	-1	-0.879	-0.870	38.068	0.029	0.029	0.000	0.000	0.000	0.000
355	A	364	LYS	1	0.836	0.922	34.536	-0.028	-0.028	0.000	0.000	0.000	0.000
356	A	365	PHE	0	0.001	-0.007	29.445	0.000	0.000	0.000	0.000	0.000	0.000
357	A	366	ALA	0	-0.029	-0.019	29.774	0.002	0.002	0.000	0.000	0.000	0.000
358	A	367	VAL	0	0.009	0.021	25.272	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	368	LEU	0	0.027	0.030	24.028	0.005	0.005	0.000	0.000	0.000	0.000
360	A	369	ASP	-1	-0.852	-0.933	18.867	0.086	0.086	0.000	0.000	0.000	0.000
361	A	370	ASP	-1	-0.930	-0.959	19.351	0.037	0.037	0.000	0.000	0.000	0.000
362	A	371	ALA	0	0.045	-0.006	20.376	-0.013	-0.013	0.000	0.000	0.000	0.000
363	A	372	GLN	0	-0.096	-0.042	22.148	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	373	GLY	0	0.080	0.035	19.192	0.012	0.012	0.000	0.000	0.000	0.000
365	A	374	GLU	-1	-0.871	-0.941	20.057	0.013	0.013	0.000	0.000	0.000	0.000
366	A	375	GLY	0	-0.054	-0.020	22.377	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	376	LEU	0	0.038	0.019	24.782	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	377	GLY	0	0.019	-0.012	26.313	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	378	ARG	1	0.947	0.964	24.987	-0.103	-0.103	0.000	0.000	0.000	0.000
370	A	379	ALA	0	0.045	0.025	28.771	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	380	VAL	0	0.008	0.004	31.014	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	381	TRP	0	-0.022	-0.039	31.907	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	382	ASN	0	-0.038	-0.023	32.103	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	383	VAL	0	0.007	0.021	34.535	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	384	MET	0	-0.052	-0.023	36.060	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	385	ARG	1	0.876	0.962	34.548	-0.047	-0.047	0.000	0.000	0.000	0.000
377	A	386	GLU	-1	-0.980	-0.985	39.286	0.021	0.021	0.000	0.000	0.000	0.000
378	A	387	GLU	-1	-0.914	-0.954	41.421	0.015	0.015	0.000	0.000	0.000	0.000
379	A	388	THR	0	-0.086	-0.067	41.901	0.000	0.000	0.000	0.000	0.000	0.000
380	A	389	PRO	0	0.013	0.017	42.262	0.003	0.003	0.000	0.000	0.000	0.000
381	A	390	GLN	0	-0.052	-0.009	44.278	0.002	0.002	0.000	0.000	0.000	0.000
382	A	391	LEU	0	-0.044	-0.019	38.173	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	392	PHE	0	0.064	0.037	41.261	0.004	0.004	0.000	0.000	0.000	0.000
384	A	393	TRP	0	0.056	0.026	34.738	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	394	ARG	1	0.940	0.961	37.299	-0.036	-0.036	0.000	0.000	0.000	0.000
386	A	395	SER	0	0.015	0.002	31.810	0.000	0.000	0.000	0.000	0.000	0.000
387	A	396	ARG	1	0.918	0.956	31.366	-0.049	-0.049	0.000	0.000	0.000	0.000
388	A	397	HIS	0	0.109	0.043	31.460	0.006	0.006	0.000	0.000	0.000	0.000
389	A	398	ASN	0	-0.025	-0.017	26.052	0.002	0.002	0.000	0.000	0.000	0.000
390	A	399	ASN	0	-0.056	-0.012	26.161	0.008	0.008	0.000	0.000	0.000	0.000
391	A	400	GLN	0	0.064	0.024	20.867	0.016	0.016	0.000	0.000	0.000	0.000
392	A	401	VAL	0	-0.015	-0.002	24.342	0.009	0.009	0.000	0.000	0.000	0.000
393	A	402	ASN	0	0.045	0.006	26.086	-0.009	-0.009	0.000	0.000	0.000	0.000
394	A	403	ILE	0	0.000	0.010	23.284	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	404	PHE	0	-0.043	-0.008	27.018	0.001	0.001	0.000	0.000	0.000	0.000
396	A	405	TYR	0	0.024	-0.001	28.331	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	406	TYR	0	-0.018	-0.013	30.536	0.000	0.000	0.000	0.000	0.000	0.000
398	A	407	ALA	0	-0.067	-0.018	30.016	0.000	0.000	0.000	0.000	0.000	0.000
399	A	408	GLU	-1	-0.787	-0.880	32.083	0.060	0.060	0.000	0.000	0.000	0.000
400	A	409	SER	0	-0.151	-0.072	34.640	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	410	ASP	-1	-0.828	-0.889	36.623	0.055	0.055	0.000	0.000	0.000	0.000
402	A	411	GLY	0	-0.033	-0.024	39.450	0.000	0.000	0.000	0.000	0.000	0.000
403	A	412	CYM	-1	-0.807	-0.866	36.855	0.079	0.079	0.000	0.000	0.000	0.000
404	A	413	ILE	0	0.032	0.022	38.793	0.000	0.000	0.000	0.000	0.000	0.000
405	A	414	LYN	0	-0.020	-0.010	32.310	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	415	GLN	0	0.026	0.004	37.853	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	416	GLU	-1	-0.917	-0.954	36.658	0.066	0.066	0.000	0.000	0.000	0.000
408	A	417	LYS	1	0.891	0.958	36.059	-0.042	-0.042	0.000	0.000	0.000	0.000
409	A	418	TRP	0	-0.103	-0.077	35.895	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	419	LYS	1	0.732	0.837	32.898	-0.080	-0.080	0.000	0.000	0.000	0.000
411	A	420	VAL	0	-0.017	-0.020	36.297	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	421	PHE	0	0.054	0.024	32.837	0.005	0.005	0.000	0.000	0.000	0.000
413	A	422	TRP	0	0.029	0.014	38.471	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	423	TYR	0	0.004	-0.012	39.467	0.002	0.002	0.000	0.000	0.000	0.000
415	A	424	GLY	0	0.110	0.034	41.385	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	425	LEU	0	-0.009	0.007	44.519	0.001	0.001	0.000	0.000	0.000	0.000
417	A	426	GLU	-1	-0.836	-0.930	46.616	0.038	0.038	0.000	0.000	0.000	0.000
418	A	427	ASN	0	0.024	0.003	50.179	0.002	0.002	0.000	0.000	0.000	0.000
419	A	428	PHE	0	0.052	0.016	51.338	0.001	0.001	0.000	0.000	0.000	0.000
420	A	429	GLU	-1	-0.942	-0.970	53.037	0.031	0.031	0.000	0.000	0.000	0.000
421	A	430	GLN	0	-0.059	-0.045	53.638	0.000	0.000	0.000	0.000	0.000	0.000
422	A	431	ILE	0	0.023	0.039	48.004	0.000	0.000	0.000	0.000	0.000	0.000
423	A	432	GLN	0	-0.030	-0.021	50.099	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	433	HIS	0	-0.010	0.001	51.026	0.001	0.001	0.000	0.000	0.000	0.000
425	A	434	CYS	0	0.018	0.004	49.420	0.000	0.000	0.000	0.000	0.000	0.000
426	A	435	VAL	0	0.008	0.003	45.206	0.000	0.000	0.000	0.000	0.000	0.000
427	A	436	ALA	0	-0.021	-0.008	46.661	0.001	0.001	0.000	0.000	0.000	0.000
428	A	437	HIS	0	-0.011	0.020	48.734	0.000	0.000	0.000	0.000	0.000	0.000
429	A	438	CYS	0	0.071	0.039	43.926	0.000	0.000	0.000	0.000	0.000	0.000
430	A	439	ALA	0	-0.048	-0.005	44.228	0.001	0.001	0.000	0.000	0.000	0.000
431	A	440	THR	0	-0.026	-0.042	45.255	0.000	0.000	0.000	0.000	0.000	0.000
432	A	441	ARG	1	0.951	0.978	47.164	-0.026	-0.026	0.000	0.000	0.000	0.000
433	A	442	GLN	0	0.043	-0.036	41.499	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	443	PRO	0	-0.087	-0.029	42.665	0.001	0.001	0.000	0.000	0.000	0.000
435	A	444	THR	0	-0.040	-0.028	44.028	0.000	0.000	0.000	0.000	0.000	0.000
436	A	445	LEU	0	-0.015	0.051	41.931	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	446	LEU	0	-0.087	-0.036	36.886	0.000	0.000	0.000	0.000	0.000	0.000
438	A	447	GLY	0	-0.019	0.020	41.575	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLN)