FMO DATABASE

FMODB ID: N216Q

Calculation Name: 3G79-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G79

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PXR2

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
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	475
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8248913.877424
FMO2-HF: Nuclear repulsion	8067289.914689
FMO2-HF: Total energy	-181623.962735
FMO2-MP2: Total energy	-182151.659788

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:4:SER)

Summations of interaction energy for fragment #1(A:4:SER)

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.
-5.849	-4.661	-0.004	-0.485	-0.698	0.002

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.029

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	6	SER	0	-0.002	-0.030	3.864	1.497	2.438	-0.004	-0.383	-0.553	0.001
4	A	7	LYS	1	0.790	0.866	6.559	0.528	0.528	0.000	0.000	0.000	0.000
5	A	8	LEU	0	0.073	0.056	9.348	0.158	0.158	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.825	-0.894	6.601	-1.868	-1.868	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.846	0.921	4.049	-6.256	-6.009	0.000	-0.102	-0.145	0.001
8	A	11	LEU	0	0.027	0.030	9.371	-0.077	-0.077	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.027	-0.020	12.807	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.825	0.916	10.616	-0.059	-0.059	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.963	-0.971	12.527	0.837	0.837	0.000	0.000	0.000	0.000
12	A	15	ARG	1	0.791	0.895	13.953	-0.231	-0.231	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.024	0.029	15.870	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	17	PRO	0	-0.024	-0.014	17.307	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.029	0.012	19.369	0.018	0.018	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.793	0.889	22.081	-0.094	-0.094	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.826	0.910	24.917	-0.138	-0.138	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.023	0.019	26.277	0.002	0.002	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.018	0.013	28.445	0.006	0.006	0.000	0.000	0.000	0.000
20	A	23	VAL	0	-0.006	-0.002	30.365	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.001	0.015	31.531	0.006	0.006	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.030	0.001	34.801	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	26	MET	0	-0.035	0.027	37.704	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.024	-0.006	40.335	0.002	0.002	0.000	0.000	0.000	0.000
25	A	28	TYR	0	0.002	-0.004	41.294	0.001	0.001	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.048	0.025	37.128	0.000	0.000	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.052	0.019	36.285	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	31	ILE	0	-0.035	-0.012	37.046	0.004	0.004	0.000	0.000	0.000	0.000
29	A	32	PRO	0	0.047	0.013	38.523	0.003	0.003	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.026	0.030	33.489	0.001	0.001	0.000	0.000	0.000	0.000
31	A	34	ALA	0	0.005	-0.006	33.845	0.002	0.002	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.023	0.010	34.585	0.006	0.006	0.000	0.000	0.000	0.000
33	A	36	LEU	0	0.004	-0.004	33.979	0.003	0.003	0.000	0.000	0.000	0.000
34	A	37	PHE	0	-0.021	-0.017	28.416	0.002	0.002	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.009	0.005	31.591	0.006	0.006	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.795	-0.889	33.996	0.004	0.004	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.009	0.020	30.345	0.001	0.001	0.000	0.000	0.000	0.000
38	A	41	PRO	0	-0.046	-0.028	31.347	0.009	0.009	0.000	0.000	0.000	0.000
39	A	42	CYS	0	-0.070	-0.026	26.141	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	PHE	0	0.047	0.027	24.286	0.017	0.017	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.876	-0.923	27.813	0.097	0.097	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.838	0.907	30.246	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	46	VAL	0	-0.022	0.001	30.656	0.002	0.002	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.031	0.000	32.584	0.001	0.001	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.056	0.000	34.013	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	49	PHE	0	0.021	0.009	32.045	0.001	0.001	0.000	0.000	0.000	0.000
47	A	50	GLN	0	0.012	-0.025	37.351	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.904	0.952	40.249	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	52	ASN	0	0.047	0.015	42.546	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	53	SER	0	-0.002	-0.004	45.113	0.001	0.001	0.000	0.000	0.000	0.000
51	A	54	LYS	1	1.011	1.009	47.350	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	55	SER	0	0.007	-0.015	49.346	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	SER	0	-0.030	-0.032	45.786	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	57	GLY	0	0.019	0.026	46.434	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	TYR	0	0.014	0.001	47.419	0.002	0.002	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.866	0.935	43.991	0.008	0.008	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.025	-0.008	43.284	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.850	-0.909	44.990	0.019	0.019	0.000	0.000	0.000	0.000
59	A	62	MET	0	-0.001	0.011	47.743	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.012	0.007	41.769	0.000	0.000	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.038	-0.021	42.316	0.001	0.001	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.726	0.844	44.624	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	66	GLY	0	-0.027	-0.018	45.641	0.000	0.000	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.829	-0.900	46.682	0.004	0.004	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.058	-0.057	45.828	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.046	-0.031	45.855	0.001	0.001	0.000	0.000	0.000	0.000
67	A	70	LEU	0	0.011	-0.012	48.787	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	LYS	1	0.932	0.952	50.546	0.025	0.025	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.020	0.045	50.719	0.000	0.000	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.739	-0.880	44.983	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.847	-0.939	43.277	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	75	PRO	0	-0.049	-0.024	46.474	0.001	0.001	0.000	0.000	0.000	0.000
73	A	76	GLY	0	0.067	0.041	45.904	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.012	-0.007	42.586	0.001	0.001	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.792	-0.875	44.325	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.849	-0.928	46.358	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.048	-0.012	38.775	0.003	0.003	0.000	0.000	0.000	0.000
78	A	81	ILE	0	-0.010	0.002	41.743	0.003	0.003	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.050	0.024	42.782	0.004	0.004	0.000	0.000	0.000	0.000
80	A	83	LYS	1	0.754	0.858	39.151	0.004	0.004	0.000	0.000	0.000	0.000
81	A	84	VAL	0	-0.005	-0.007	37.640	0.004	0.004	0.000	0.000	0.000	0.000
82	A	85	VAL	0	-0.003	0.002	39.544	0.005	0.005	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.918	0.964	41.939	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	87	ALA	0	-0.058	-0.025	38.610	0.003	0.003	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.003	0.006	38.438	0.005	0.005	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.828	0.914	31.957	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	90	PHE	0	0.023	-0.001	34.871	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.792	-0.880	37.147	0.055	0.055	0.000	0.000	0.000	0.000
89	A	92	CYS	0	-0.098	-0.021	37.911	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	93	THR	0	0.060	0.020	36.975	0.003	0.003	0.000	0.000	0.000	0.000
91	A	94	PRO	0	0.007	0.002	39.375	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.839	-0.884	37.060	0.061	0.061	0.000	0.000	0.000	0.000
93	A	96	PHE	0	0.007	-0.023	34.831	0.001	0.001	0.000	0.000	0.000	0.000
94	A	97	SER	0	-0.046	-0.028	33.302	0.004	0.004	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.841	0.895	31.776	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.010	0.012	28.378	0.002	0.002	0.000	0.000	0.000	0.000
97	A	100	SER	0	-0.027	-0.039	27.057	0.007	0.007	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.918	-0.953	26.457	0.107	0.107	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.060	-0.014	26.602	0.008	0.008	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.740	-0.872	21.705	0.143	0.143	0.000	0.000	0.000	0.000
101	A	104	ALA	0	-0.003	0.001	21.939	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.029	-0.011	24.392	0.007	0.007	0.000	0.000	0.000	0.000
103	A	106	THR	0	0.035	0.022	27.013	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.040	-0.010	28.919	0.011	0.011	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.048	0.035	31.880	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.030	-0.010	34.741	0.004	0.004	0.000	0.000	0.000	0.000
107	A	110	GLN	0	0.003	0.016	37.340	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	111	THR	0	0.042	0.014	37.442	0.003	0.003	0.000	0.000	0.000	0.000
109	A	112	PRO	0	-0.031	-0.011	40.307	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	113	PHE	0	-0.005	0.001	43.827	0.000	0.000	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.071	0.060	44.273	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	115	ASN	0	-0.003	-0.015	47.540	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	PRO	0	0.006	-0.002	50.135	0.000	0.000	0.000	0.000	0.000	0.000
114	A	117	LYS	1	0.883	0.920	48.657	0.038	0.038	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.936	-0.945	45.967	-0.053	-0.053	0.000	0.000	0.000	0.000
116	A	119	LEU	0	0.067	0.053	42.106	0.002	0.002	0.000	0.000	0.000	0.000
117	A	120	GLU	-1	-0.777	-0.881	39.372	-0.079	-0.079	0.000	0.000	0.000	0.000
118	A	121	PRO	0	-0.032	-0.009	38.579	0.003	0.003	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.839	-0.886	40.895	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	123	PHE	0	0.017	0.000	36.607	0.001	0.001	0.000	0.000	0.000	0.000
121	A	124	SER	0	-0.050	-0.051	38.013	0.004	0.004	0.000	0.000	0.000	0.000
122	A	125	ALA	0	-0.005	-0.015	39.314	0.004	0.004	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.002	0.003	33.015	0.004	0.004	0.000	0.000	0.000	0.000
124	A	127	ILE	0	0.034	0.001	34.197	0.002	0.002	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.821	-0.881	34.633	0.004	0.004	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.011	-0.001	34.718	0.007	0.007	0.000	0.000	0.000	0.000
127	A	130	ILE	0	0.000	-0.008	29.229	0.006	0.006	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.922	0.958	30.475	0.015	0.015	0.000	0.000	0.000	0.000
129	A	132	ASN	0	-0.046	-0.025	31.770	0.010	0.010	0.000	0.000	0.000	0.000
130	A	133	VAL	0	-0.011	-0.006	26.988	0.009	0.009	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.050	0.018	27.044	0.010	0.010	0.000	0.000	0.000	0.000
132	A	135	LYS	1	0.799	0.892	27.710	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	136	TYR	0	-0.044	-0.023	29.203	0.008	0.008	0.000	0.000	0.000	0.000
134	A	137	LEU	0	0.007	0.026	22.890	0.014	0.014	0.000	0.000	0.000	0.000
135	A	138	LYS	1	0.821	0.889	22.645	-0.113	-0.113	0.000	0.000	0.000	0.000
136	A	139	PRO	0	0.064	0.015	17.344	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.014	0.008	16.531	0.016	0.016	0.000	0.000	0.000	0.000
138	A	141	MET	0	-0.064	0.018	17.474	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.009	0.003	19.433	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	143	VAL	0	0.009	0.006	21.320	0.016	0.016	0.000	0.000	0.000	0.000
141	A	144	VAL	0	0.014	-0.004	23.716	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.002	-0.001	26.192	0.017	0.017	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-0.765	-0.855	29.140	-0.074	-0.074	0.000	0.000	0.000	0.000
144	A	147	SER	0	-0.044	-0.050	31.540	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.001	-0.003	33.102	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.026	-0.007	29.626	0.009	0.009	0.000	0.000	0.000	0.000
147	A	150	THR	0	0.006	0.016	33.893	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	151	PRO	0	0.013	0.003	30.557	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	152	GLY	0	0.009	0.006	28.404	0.005	0.005	0.000	0.000	0.000	0.000
150	A	153	THR	0	-0.054	-0.047	29.231	0.009	0.009	0.000	0.000	0.000	0.000
151	A	154	THR	0	-0.034	-0.070	24.484	0.011	0.011	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.826	-0.934	21.701	-0.250	-0.250	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.008	0.023	25.129	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	MET	0	-0.039	-0.017	27.710	0.009	0.009	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.001	0.004	27.570	0.012	0.012	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.908	0.953	20.106	0.220	0.220	0.000	0.000	0.000	0.000
157	A	160	GLN	0	0.017	0.013	25.197	0.008	0.008	0.000	0.000	0.000	0.000
158	A	161	ILE	0	0.053	0.036	27.247	0.014	0.014	0.000	0.000	0.000	0.000
159	A	162	LEU	0	-0.043	-0.022	24.659	0.013	0.013	0.000	0.000	0.000	0.000
160	A	163	GLU	-1	-0.798	-0.863	20.958	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.953	-0.984	24.848	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	165	GLU	-1	-0.852	-0.913	28.362	0.033	0.033	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.050	-0.044	24.426	0.013	0.013	0.000	0.000	0.000	0.000
164	A	167	GLY	0	-0.029	-0.007	24.658	0.020	0.020	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.062	-0.022	19.929	0.018	0.018	0.000	0.000	0.000	0.000
166	A	169	LYS	1	0.833	0.905	17.031	0.019	0.019	0.000	0.000	0.000	0.000
167	A	170	ALA	0	0.012	-0.002	17.714	0.013	0.013	0.000	0.000	0.000	0.000
168	A	171	GLY	0	0.001	-0.004	15.633	-0.034	-0.034	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.936	-0.962	12.653	-0.047	-0.047	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.824	-0.918	13.447	0.286	0.286	0.000	0.000	0.000	0.000
171	A	174	PHE	0	0.001	0.002	16.207	0.034	0.034	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.047	0.027	16.864	-0.047	-0.047	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.013	-0.015	18.213	0.033	0.033	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.008	0.001	20.683	-0.044	-0.044	0.000	0.000	0.000	0.000
175	A	178	HIS	0	-0.061	-0.033	23.128	0.022	0.022	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.044	0.023	26.121	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	180	PRO	0	0.002	0.028	28.066	0.016	0.016	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.828	-0.933	31.559	-0.091	-0.091	0.000	0.000	0.000	0.000
179	A	182	ARG	1	0.868	0.945	34.333	0.106	0.106	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.005	0.004	37.204	0.002	0.002	0.000	0.000	0.000	0.000
181	A	184	MET	0	-0.047	-0.014	39.745	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	185	VAL	0	-0.002	-0.019	43.597	0.001	0.001	0.000	0.000	0.000	0.000
183	A	186	GLY	0	-0.024	-0.020	46.180	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.878	0.928	43.516	0.052	0.052	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.013	0.006	41.217	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	189	LEU	0	-0.033	-0.010	39.584	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.823	0.900	38.776	0.048	0.048	0.000	0.000	0.000	0.000
188	A	191	ASN	0	-0.040	-0.016	38.486	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	192	ILE	0	0.041	0.010	33.636	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	193	ARG	1	0.923	0.982	33.777	0.034	0.034	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.826	-0.905	34.856	-0.061	-0.061	0.000	0.000	0.000	0.000
192	A	195	HIS	0	-0.060	-0.028	35.125	0.001	0.001	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.825	-0.916	30.408	-0.130	-0.130	0.000	0.000	0.000	0.000
194	A	197	ARG	1	0.783	0.893	28.432	0.094	0.094	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.033	0.010	27.497	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	199	VAL	0	-0.010	-0.012	22.396	0.016	0.016	0.000	0.000	0.000	0.000
197	A	200	GLY	0	0.026	0.015	22.672	-0.029	-0.029	0.000	0.000	0.000	0.000
198	A	201	GLY	0	0.020	0.002	19.470	0.035	0.035	0.000	0.000	0.000	0.000
199	A	202	ILE	0	-0.035	-0.024	18.053	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.757	-0.837	14.003	-0.462	-0.462	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.809	-0.903	12.238	-0.607	-0.607	0.000	0.000	0.000	0.000
202	A	205	ALA	0	-0.030	0.001	11.429	0.048	0.048	0.000	0.000	0.000	0.000
203	A	206	SER	0	-0.023	-0.066	13.395	0.128	0.128	0.000	0.000	0.000	0.000
204	A	207	THR	0	-0.031	-0.020	16.823	0.063	0.063	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.872	0.926	13.888	0.678	0.678	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.826	0.910	16.646	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.056	0.019	18.184	0.038	0.038	0.000	0.000	0.000	0.000
208	A	211	VAL	0	-0.011	-0.009	19.510	0.018	0.018	0.000	0.000	0.000	0.000
209	A	212	GLU	-1	-0.884	-0.926	16.535	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	213	LEU	0	-0.011	0.003	21.197	0.022	0.022	0.000	0.000	0.000	0.000
211	A	214	TYR	0	-0.034	-0.068	24.192	0.011	0.011	0.000	0.000	0.000	0.000
212	A	215	SER	0	-0.016	-0.022	23.494	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	216	PRO	0	-0.058	-0.031	25.157	0.004	0.004	0.000	0.000	0.000	0.000
214	A	217	VAL	0	-0.027	-0.003	28.220	0.009	0.009	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.057	0.000	28.297	0.002	0.002	0.000	0.000	0.000	0.000
216	A	219	THR	0	-0.064	-0.054	31.865	0.005	0.005	0.000	0.000	0.000	0.000
217	A	220	VAL	0	-0.002	-0.001	33.555	0.005	0.005	0.000	0.000	0.000	0.000
218	A	221	GLY	0	-0.010	0.027	32.930	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	222	GLN	0	-0.044	-0.041	27.937	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	223	VAL	0	0.004	-0.007	23.709	0.002	0.002	0.000	0.000	0.000	0.000
221	A	224	ILE	0	0.005	0.002	25.306	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	225	PRO	0	-0.034	-0.010	19.995	0.003	0.003	0.000	0.000	0.000	0.000
223	A	226	MET	0	-0.032	-0.006	21.339	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	227	SER	0	0.073	0.036	20.479	0.000	0.000	0.000	0.000	0.000	0.000
225	A	228	ALA	0	-0.011	-0.012	21.508	0.029	0.029	0.000	0.000	0.000	0.000
226	A	229	THR	0	0.055	0.009	23.882	0.009	0.009	0.000	0.000	0.000	0.000
227	A	230	ALA	0	-0.004	0.011	24.638	0.017	0.017	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.063	0.037	26.063	0.015	0.015	0.000	0.000	0.000	0.000
229	A	232	GLU	-1	-0.749	-0.849	27.835	-0.140	-0.140	0.000	0.000	0.000	0.000
230	A	233	VAL	0	-0.007	-0.008	29.256	0.013	0.013	0.000	0.000	0.000	0.000
231	A	234	THR	0	-0.027	-0.015	29.147	0.006	0.006	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.761	0.831	31.746	0.102	0.102	0.000	0.000	0.000	0.000
233	A	236	THR	0	-0.018	-0.008	33.845	0.006	0.006	0.000	0.000	0.000	0.000
234	A	237	ALA	0	0.014	0.021	33.993	0.007	0.007	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.906	-0.959	35.824	-0.111	-0.111	0.000	0.000	0.000	0.000
236	A	239	ASN	0	-0.028	-0.028	37.584	0.011	0.011	0.000	0.000	0.000	0.000
237	A	240	THR	0	-0.005	-0.007	38.551	0.007	0.007	0.000	0.000	0.000	0.000
238	A	241	PHE	0	-0.001	-0.011	37.081	0.003	0.003	0.000	0.000	0.000	0.000
239	A	242	ARG	1	0.871	0.949	40.951	0.088	0.088	0.000	0.000	0.000	0.000
240	A	243	ASP	-1	-0.769	-0.881	43.504	-0.075	-0.075	0.000	0.000	0.000	0.000
241	A	244	LEU	0	0.035	0.021	42.106	0.004	0.004	0.000	0.000	0.000	0.000
242	A	245	GLN	0	0.016	0.003	44.437	0.003	0.003	0.000	0.000	0.000	0.000
243	A	246	ILE	0	-0.039	-0.021	46.550	0.004	0.004	0.000	0.000	0.000	0.000
244	A	247	ALA	0	0.025	0.020	48.164	0.003	0.003	0.000	0.000	0.000	0.000
245	A	248	ALA	0	-0.028	-0.007	48.177	0.003	0.003	0.000	0.000	0.000	0.000
246	A	249	ILE	0	-0.004	-0.019	50.205	0.002	0.002	0.000	0.000	0.000	0.000
247	A	250	ASN	0	0.029	0.009	52.722	0.005	0.005	0.000	0.000	0.000	0.000
248	A	251	GLN	0	0.008	0.006	53.117	0.004	0.004	0.000	0.000	0.000	0.000
249	A	252	LEU	0	-0.045	-0.020	54.389	0.002	0.002	0.000	0.000	0.000	0.000
250	A	253	ALA	0	0.060	0.015	56.211	0.002	0.002	0.000	0.000	0.000	0.000
251	A	254	LEU	0	0.005	0.014	57.405	0.002	0.002	0.000	0.000	0.000	0.000
252	A	255	TYR	0	-0.016	-0.014	55.213	0.000	0.000	0.000	0.000	0.000	0.000
253	A	256	CYS	0	-0.052	-0.011	59.452	0.001	0.001	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.706	-0.847	62.153	-0.046	-0.046	0.000	0.000	0.000	0.000
255	A	258	ALA	0	-0.064	-0.026	63.320	0.002	0.002	0.000	0.000	0.000	0.000
256	A	259	MET	0	-0.063	-0.031	60.758	0.000	0.000	0.000	0.000	0.000	0.000
257	A	260	GLY	0	0.001	0.015	65.956	0.001	0.001	0.000	0.000	0.000	0.000
258	A	261	ILE	0	-0.047	-0.034	62.052	0.001	0.001	0.000	0.000	0.000	0.000
259	A	262	ASN	0	0.036	0.013	63.357	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	263	VAL	0	0.012	-0.002	57.756	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	264	TYR	0	-0.026	-0.030	58.439	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	265	ASP	-1	-0.836	-0.895	59.401	-0.050	-0.050	0.000	0.000	0.000	0.000
263	A	266	VAL	0	-0.009	0.000	57.063	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	267	ARG	1	0.764	0.874	51.832	0.064	0.064	0.000	0.000	0.000	0.000
265	A	268	THR	0	-0.051	-0.052	54.900	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	269	GLY	0	0.031	0.028	56.257	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	270	VAL	0	-0.028	-0.011	51.389	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	271	ASP	-1	-0.833	-0.900	51.025	-0.075	-0.075	0.000	0.000	0.000	0.000
269	A	272	SER	0	-0.035	-0.024	52.395	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.033	-0.011	49.345	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	274	LYS	1	0.838	0.893	47.901	0.071	0.071	0.000	0.000	0.000	0.000
272	A	275	GLY	0	-0.029	-0.013	44.108	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	276	GLU	-1	-0.894	-0.927	38.409	-0.119	-0.119	0.000	0.000	0.000	0.000
274	A	277	GLY	0	0.032	0.022	39.907	0.000	0.000	0.000	0.000	0.000	0.000
275	A	278	ILE	0	-0.031	-0.024	40.648	0.000	0.000	0.000	0.000	0.000	0.000
276	A	279	THR	0	0.008	0.000	44.127	0.003	0.003	0.000	0.000	0.000	0.000
277	A	280	ARG	1	0.897	0.941	44.479	0.093	0.093	0.000	0.000	0.000	0.000
278	A	281	ALA	0	-0.013	-0.001	44.315	0.000	0.000	0.000	0.000	0.000	0.000
279	A	282	VAL	0	0.029	0.024	46.392	0.000	0.000	0.000	0.000	0.000	0.000
280	A	283	LEU	0	-0.024	0.003	46.827	0.002	0.002	0.000	0.000	0.000	0.000
281	A	284	TRP	0	0.040	-0.001	50.626	0.002	0.002	0.000	0.000	0.000	0.000
282	A	285	PRO	0	0.005	0.023	53.576	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	286	GLY	0	0.007	-0.013	55.577	0.002	0.002	0.000	0.000	0.000	0.000
284	A	287	ALA	0	0.002	-0.020	56.727	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	288	GLY	0	-0.011	0.011	54.565	0.001	0.001	0.000	0.000	0.000	0.000
286	A	289	VAL	0	-0.054	-0.024	48.158	0.001	0.001	0.000	0.000	0.000	0.000
287	A	290	GLY	0	0.074	0.037	50.366	0.002	0.002	0.000	0.000	0.000	0.000
288	A	291	GLY	0	0.000	-0.001	47.823	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	292	HIS	0	0.004	0.000	44.018	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	293	CYM	-1	-0.773	-0.839	40.964	-0.079	-0.079	0.000	0.000	0.000	0.000
291	A	294	LEU	0	-0.010	0.003	42.584	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	295	THR	0	-0.028	-0.016	44.502	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	296	LYS	1	0.850	0.923	42.568	0.066	0.066	0.000	0.000	0.000	0.000
294	A	297	ASP	-1	-0.713	-0.866	38.755	-0.098	-0.098	0.000	0.000	0.000	0.000
295	A	298	THR	0	0.003	0.008	38.627	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	299	TYR	0	0.058	0.021	39.651	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	300	HIS	0	-0.055	-0.031	36.591	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	301	LEU	0	0.022	0.013	33.877	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	302	GLU	-1	-0.856	-0.894	35.363	-0.122	-0.122	0.000	0.000	0.000	0.000
300	A	303	ARG	1	0.820	0.869	35.525	0.084	0.084	0.000	0.000	0.000	0.000
301	A	304	GLY	0	0.041	0.012	32.527	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	305	VAL	0	-0.056	-0.030	31.514	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	306	LYS	1	0.816	0.899	32.973	0.117	0.117	0.000	0.000	0.000	0.000
304	A	307	ILE	0	-0.035	0.007	30.113	0.006	0.006	0.000	0.000	0.000	0.000
305	A	308	GLY	0	0.009	0.009	28.139	0.000	0.000	0.000	0.000	0.000	0.000
306	A	309	ARG	1	0.912	0.947	25.471	0.207	0.207	0.000	0.000	0.000	0.000
307	A	310	GLY	0	-0.001	-0.006	26.314	-0.025	-0.025	0.000	0.000	0.000	0.000
308	A	311	GLU	-1	-0.966	-0.975	28.471	-0.162	-0.162	0.000	0.000	0.000	0.000
309	A	312	LEU	0	-0.050	-0.027	31.026	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	313	ASP	-1	-0.897	-0.940	33.541	-0.150	-0.150	0.000	0.000	0.000	0.000
311	A	314	TYR	0	-0.053	-0.051	35.493	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	315	PRO	0	-0.040	-0.006	38.759	0.003	0.003	0.000	0.000	0.000	0.000
313	A	316	GLU	-1	-0.816	-0.916	42.337	-0.095	-0.095	0.000	0.000	0.000	0.000
314	A	317	GLY	0	-0.068	-0.029	44.626	0.002	0.002	0.000	0.000	0.000	0.000
315	A	318	ALA	0	-0.070	-0.051	43.043	0.002	0.002	0.000	0.000	0.000	0.000
316	A	319	ASP	-1	-0.769	-0.862	44.794	-0.082	-0.082	0.000	0.000	0.000	0.000
317	A	320	SER	0	-0.005	-0.004	40.624	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	321	ILE	0	0.045	0.007	41.474	0.005	0.005	0.000	0.000	0.000	0.000
319	A	322	TYR	0	0.020	0.002	36.349	0.005	0.005	0.000	0.000	0.000	0.000
320	A	323	VAL	0	0.012	0.002	42.693	0.005	0.005	0.000	0.000	0.000	0.000
321	A	324	LEU	0	-0.015	-0.001	45.111	0.005	0.005	0.000	0.000	0.000	0.000
322	A	325	ALA	0	-0.003	-0.011	45.469	0.004	0.004	0.000	0.000	0.000	0.000
323	A	326	ARG	1	0.762	0.846	45.780	0.076	0.076	0.000	0.000	0.000	0.000
324	A	327	LYS	1	0.822	0.903	48.254	0.082	0.082	0.000	0.000	0.000	0.000
325	A	328	VAL	0	-0.017	0.006	50.959	0.003	0.003	0.000	0.000	0.000	0.000
326	A	329	ASN	0	-0.011	-0.034	48.574	0.006	0.006	0.000	0.000	0.000	0.000
327	A	330	ASP	-1	-0.806	-0.876	50.694	-0.061	-0.061	0.000	0.000	0.000	0.000
328	A	331	PHE	0	-0.007	0.006	53.733	0.003	0.003	0.000	0.000	0.000	0.000
329	A	332	MET	0	-0.021	0.006	55.447	0.003	0.003	0.000	0.000	0.000	0.000
330	A	333	PRO	0	0.015	0.003	56.676	0.002	0.002	0.000	0.000	0.000	0.000
331	A	334	ALA	0	0.007	0.001	59.667	0.002	0.002	0.000	0.000	0.000	0.000
332	A	335	HIS	0	-0.059	-0.031	60.550	0.002	0.002	0.000	0.000	0.000	0.000
333	A	336	MET	0	0.003	0.011	61.268	0.002	0.002	0.000	0.000	0.000	0.000
334	A	337	TYR	0	0.011	-0.005	63.764	0.002	0.002	0.000	0.000	0.000	0.000
335	A	338	ASN	0	-0.006	-0.015	64.017	0.003	0.003	0.000	0.000	0.000	0.000
336	A	339	LEU	0	-0.035	-0.007	64.376	0.001	0.001	0.000	0.000	0.000	0.000
337	A	340	THR	0	0.014	0.004	67.850	0.002	0.002	0.000	0.000	0.000	0.000
338	A	341	VAL	0	0.050	0.020	69.955	0.001	0.001	0.000	0.000	0.000	0.000
339	A	342	ALA	0	-0.028	-0.013	70.268	0.001	0.001	0.000	0.000	0.000	0.000
340	A	343	ALA	0	-0.029	-0.020	72.077	0.000	0.000	0.000	0.000	0.000	0.000
341	A	344	LEU	0	-0.009	-0.009	73.740	0.001	0.001	0.000	0.000	0.000	0.000
342	A	345	GLU	-1	-0.942	-0.971	74.793	-0.032	-0.032	0.000	0.000	0.000	0.000
343	A	346	ARG	1	0.915	0.971	75.554	0.033	0.033	0.000	0.000	0.000	0.000
344	A	347	LEU	0	-0.046	-0.018	78.767	0.001	0.001	0.000	0.000	0.000	0.000
345	A	348	GLY	0	-0.012	0.002	80.962	0.001	0.001	0.000	0.000	0.000	0.000
346	A	349	LYS	1	0.817	0.916	78.714	0.026	0.026	0.000	0.000	0.000	0.000
347	A	350	LYS	1	0.885	0.922	76.829	0.028	0.028	0.000	0.000	0.000	0.000
348	A	351	MET	0	0.027	0.020	70.583	0.001	0.001	0.000	0.000	0.000	0.000
349	A	352	ASP	-1	-0.848	-0.923	74.709	-0.025	-0.025	0.000	0.000	0.000	0.000
350	A	353	GLY	0	-0.021	0.006	76.933	0.000	0.000	0.000	0.000	0.000	0.000
351	A	354	SER	0	-0.083	-0.045	76.058	0.001	0.001	0.000	0.000	0.000	0.000
352	A	355	LYS	1	0.794	0.899	75.089	0.023	0.023	0.000	0.000	0.000	0.000
353	A	356	VAL	0	-0.017	-0.016	69.571	0.000	0.000	0.000	0.000	0.000	0.000
354	A	357	ALA	0	-0.015	-0.005	71.543	0.001	0.001	0.000	0.000	0.000	0.000
355	A	358	MET	0	-0.027	-0.007	65.886	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	359	LEU	0	0.007	-0.001	66.265	0.001	0.001	0.000	0.000	0.000	0.000
357	A	360	GLY	0	0.033	0.017	62.141	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	361	TRP	0	0.020	0.009	59.708	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	362	ALA	0	0.052	0.034	56.711	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	363	PHE	0	-0.020	-0.026	50.553	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	364	ILE	0	-0.038	-0.007	50.944	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	365	LYS	1	0.819	0.899	54.263	0.043	0.043	0.000	0.000	0.000	0.000
363	A	366	ASP	-1	-0.761	-0.846	55.954	-0.037	-0.037	0.000	0.000	0.000	0.000
364	A	367	SER	0	-0.033	-0.013	53.288	0.001	0.001	0.000	0.000	0.000	0.000
365	A	368	ASP	-1	-0.902	-0.959	54.370	-0.033	-0.033	0.000	0.000	0.000	0.000
366	A	369	ASP	-1	-0.861	-0.916	51.636	-0.045	-0.045	0.000	0.000	0.000	0.000
367	A	370	ALA	0	0.032	0.007	54.787	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	371	ARG	1	0.842	0.910	48.761	0.044	0.044	0.000	0.000	0.000	0.000
369	A	372	ASN	0	0.012	0.002	49.117	0.000	0.000	0.000	0.000	0.000	0.000
370	A	373	THR	0	0.021	0.015	53.146	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	374	PRO	0	0.023	0.012	54.445	0.001	0.001	0.000	0.000	0.000	0.000
372	A	375	SER	0	-0.006	-0.035	57.000	0.000	0.000	0.000	0.000	0.000	0.000
373	A	376	GLU	-1	-0.847	-0.887	57.418	-0.036	-0.036	0.000	0.000	0.000	0.000
374	A	377	PRO	0	0.010	0.002	57.026	0.001	0.001	0.000	0.000	0.000	0.000
375	A	378	TYR	0	0.026	0.003	60.181	0.001	0.001	0.000	0.000	0.000	0.000
376	A	379	ARG	1	0.944	0.949	62.671	0.031	0.031	0.000	0.000	0.000	0.000
377	A	380	ASP	-1	-0.816	-0.891	62.864	-0.032	-0.032	0.000	0.000	0.000	0.000
378	A	381	LEU	0	-0.097	-0.048	62.026	0.001	0.001	0.000	0.000	0.000	0.000
379	A	382	CYS	0	-0.048	-0.023	65.639	0.001	0.001	0.000	0.000	0.000	0.000
380	A	383	LEU	0	-0.012	0.003	67.080	0.001	0.001	0.000	0.000	0.000	0.000
381	A	384	LYS	1	0.912	0.960	66.143	0.035	0.035	0.000	0.000	0.000	0.000
382	A	385	ALA	0	-0.068	-0.028	69.668	0.000	0.000	0.000	0.000	0.000	0.000
383	A	386	GLY	0	0.037	0.020	71.814	0.000	0.000	0.000	0.000	0.000	0.000
384	A	387	ALA	0	-0.020	0.007	71.935	0.001	0.001	0.000	0.000	0.000	0.000
385	A	388	SER	0	-0.008	-0.003	73.213	0.000	0.000	0.000	0.000	0.000	0.000
386	A	389	VAL	0	0.006	-0.013	68.334	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	390	MET	0	-0.026	0.007	71.099	0.001	0.001	0.000	0.000	0.000	0.000
388	A	391	VAL	0	0.035	0.015	64.710	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	392	HIS	0	0.003	0.008	67.302	0.000	0.000	0.000	0.000	0.000	0.000
390	A	393	ASP	-1	-0.683	-0.843	61.299	-0.036	-0.036	0.000	0.000	0.000	0.000
391	A	394	PRO	0	-0.069	-0.019	63.002	0.001	0.001	0.000	0.000	0.000	0.000
392	A	395	TYR	0	-0.088	-0.052	59.709	0.002	0.002	0.000	0.000	0.000	0.000
393	A	396	VAL	0	-0.046	-0.015	58.194	0.001	0.001	0.000	0.000	0.000	0.000
394	A	397	VAL	0	0.017	0.008	60.622	0.001	0.001	0.000	0.000	0.000	0.000
395	A	398	ASN	0	-0.057	-0.038	60.787	0.000	0.000	0.000	0.000	0.000	0.000
396	A	399	TYR	0	-0.030	-0.028	56.522	0.000	0.000	0.000	0.000	0.000	0.000
397	A	400	PRO	0	-0.023	-0.027	57.217	0.001	0.001	0.000	0.000	0.000	0.000
398	A	401	GLY	0	-0.007	0.003	60.561	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	402	VAL	0	-0.061	-0.029	62.377	0.000	0.000	0.000	0.000	0.000	0.000
400	A	403	GLU	-1	-0.941	-0.952	64.500	-0.022	-0.022	0.000	0.000	0.000	0.000
401	A	404	ILE	0	-0.041	-0.035	62.814	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	405	SER	0	-0.040	-0.036	66.759	0.001	0.001	0.000	0.000	0.000	0.000
403	A	406	ASP	-1	-0.836	-0.928	67.947	-0.022	-0.022	0.000	0.000	0.000	0.000
404	A	407	ASN	0	-0.039	-0.017	68.989	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	408	LEU	0	0.017	-0.004	69.806	0.000	0.000	0.000	0.000	0.000	0.000
406	A	409	GLU	-1	-0.842	-0.920	72.063	-0.021	-0.021	0.000	0.000	0.000	0.000
407	A	410	GLU	-1	-0.808	-0.878	73.888	-0.021	-0.021	0.000	0.000	0.000	0.000
408	A	411	VAL	0	0.005	0.005	70.056	0.000	0.000	0.000	0.000	0.000	0.000
409	A	412	VAL	0	0.008	-0.012	72.876	0.000	0.000	0.000	0.000	0.000	0.000
410	A	413	ARG	1	0.856	0.924	75.142	0.020	0.020	0.000	0.000	0.000	0.000
411	A	414	ASN	0	-0.047	-0.021	78.734	0.000	0.000	0.000	0.000	0.000	0.000
412	A	415	ALA	0	-0.013	0.009	75.116	0.000	0.000	0.000	0.000	0.000	0.000
413	A	416	ASP	-1	-0.818	-0.902	76.922	-0.024	-0.024	0.000	0.000	0.000	0.000
414	A	417	ALA	0	0.004	-0.007	72.566	0.000	0.000	0.000	0.000	0.000	0.000
415	A	418	ILE	0	-0.006	0.009	70.241	0.001	0.001	0.000	0.000	0.000	0.000
416	A	419	VAL	0	0.018	0.000	65.525	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	420	VAL	0	-0.013	0.005	63.828	0.001	0.001	0.000	0.000	0.000	0.000
418	A	421	LEU	0	0.028	0.009	60.942	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	422	ALA	0	0.012	0.025	58.843	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	423	GLY	0	0.031	0.010	58.452	0.001	0.001	0.000	0.000	0.000	0.000
421	A	424	HIS	0	-0.011	-0.014	58.632	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	425	SER	0	-0.037	-0.067	61.056	0.000	0.000	0.000	0.000	0.000	0.000
423	A	426	ALA	0	-0.003	0.017	63.398	0.001	0.001	0.000	0.000	0.000	0.000
424	A	427	TYR	0	0.007	-0.023	63.488	0.001	0.001	0.000	0.000	0.000	0.000
425	A	428	SER	0	-0.012	0.006	63.864	0.000	0.000	0.000	0.000	0.000	0.000
426	A	429	SER	0	-0.081	-0.039	65.996	0.001	0.001	0.000	0.000	0.000	0.000
427	A	430	LEU	0	-0.015	-0.001	69.358	0.002	0.002	0.000	0.000	0.000	0.000
428	A	431	LYS	1	0.963	0.983	71.299	0.024	0.024	0.000	0.000	0.000	0.000
429	A	432	ALA	0	0.056	0.026	74.390	0.001	0.001	0.000	0.000	0.000	0.000
430	A	433	ASP	-1	-0.840	-0.911	76.219	-0.022	-0.022	0.000	0.000	0.000	0.000
431	A	434	TRP	0	-0.012	-0.010	73.895	0.001	0.001	0.000	0.000	0.000	0.000
432	A	435	ALA	0	0.079	0.037	74.611	0.001	0.001	0.000	0.000	0.000	0.000
433	A	436	LYS	1	0.837	0.929	76.629	0.025	0.025	0.000	0.000	0.000	0.000
434	A	437	LYS	1	0.773	0.870	79.639	0.022	0.022	0.000	0.000	0.000	0.000
435	A	438	VAL	0	0.011	0.021	77.729	0.001	0.001	0.000	0.000	0.000	0.000
436	A	439	SER	0	0.020	0.006	77.601	0.000	0.000	0.000	0.000	0.000	0.000
437	A	440	ALA	0	0.004	0.007	79.432	0.000	0.000	0.000	0.000	0.000	0.000
438	A	441	LYS	1	0.856	0.915	79.947	0.023	0.023	0.000	0.000	0.000	0.000
439	A	442	ALA	0	-0.022	0.005	83.437	0.000	0.000	0.000	0.000	0.000	0.000
440	A	443	ASN	0	-0.044	-0.029	81.276	0.000	0.000	0.000	0.000	0.000	0.000
441	A	444	PRO	0	-0.001	0.019	77.554	0.000	0.000	0.000	0.000	0.000	0.000
442	A	445	VAL	0	0.012	-0.003	73.260	0.000	0.000	0.000	0.000	0.000	0.000
443	A	446	ILE	0	-0.030	-0.006	69.912	0.000	0.000	0.000	0.000	0.000	0.000
444	A	447	ILE	0	-0.010	0.000	66.249	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	448	ASP	-1	-0.736	-0.867	63.753	-0.041	-0.041	0.000	0.000	0.000	0.000
446	A	449	GLY	0	0.054	0.004	61.684	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	450	ARG	1	0.771	0.871	54.880	0.049	0.049	0.000	0.000	0.000	0.000
448	A	451	ASN	0	-0.040	-0.001	60.085	0.000	0.000	0.000	0.000	0.000	0.000
449	A	452	VAL	0	-0.032	-0.030	61.715	0.000	0.000	0.000	0.000	0.000	0.000
450	A	453	ILE	0	-0.028	-0.006	64.179	0.002	0.002	0.000	0.000	0.000	0.000
451	A	454	GLU	-1	-0.808	-0.909	67.797	-0.036	-0.036	0.000	0.000	0.000	0.000
452	A	455	PRO	0	-0.018	-0.006	68.415	0.001	0.001	0.000	0.000	0.000	0.000
453	A	456	ASP	-1	-0.804	-0.898	71.470	-0.034	-0.034	0.000	0.000	0.000	0.000
454	A	457	GLU	-1	-0.907	-0.943	74.035	-0.028	-0.028	0.000	0.000	0.000	0.000
455	A	458	PHE	0	0.002	-0.021	72.430	0.001	0.001	0.000	0.000	0.000	0.000
456	A	459	ILE	0	-0.006	0.000	73.583	0.001	0.001	0.000	0.000	0.000	0.000
457	A	460	GLY	0	0.008	0.014	77.257	0.001	0.001	0.000	0.000	0.000	0.000
458	A	461	LYS	1	0.779	0.888	78.973	0.025	0.025	0.000	0.000	0.000	0.000
459	A	462	GLY	0	0.002	-0.005	80.241	0.001	0.001	0.000	0.000	0.000	0.000
460	A	463	PHE	0	-0.040	-0.026	75.650	0.001	0.001	0.000	0.000	0.000	0.000
461	A	464	VAL	0	-0.020	-0.009	74.743	0.000	0.000	0.000	0.000	0.000	0.000
462	A	465	TYR	0	0.036	-0.002	67.488	0.000	0.000	0.000	0.000	0.000	0.000
463	A	466	LYS	1	0.784	0.896	68.019	0.037	0.037	0.000	0.000	0.000	0.000
464	A	467	GLY	0	0.039	0.015	65.477	0.001	0.001	0.000	0.000	0.000	0.000
465	A	468	ILE	0	-0.019	0.004	59.065	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	469	GLY	0	0.006	-0.013	61.409	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	470	ARG	1	0.810	0.886	62.330	0.043	0.043	0.000	0.000	0.000	0.000
468	A	471	GLU	-1	-0.730	-0.824	65.672	-0.043	-0.043	0.000	0.000	0.000	0.000
469	A	472	GLY	0	-0.018	-0.015	67.492	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	473	HIS	0	-0.046	-0.038	69.472	0.000	0.000	0.000	0.000	0.000	0.000
471	A	474	HIS	0	0.023	0.017	65.704	0.002	0.002	0.000	0.000	0.000	0.000
472	A	475	HIS	0	-0.071	-0.038	70.849	0.000	0.000	0.000	0.000	0.000	0.000
473	A	476	HIS	0	0.003	0.025	74.057	0.000	0.000	0.000	0.000	0.000	0.000
474	A	477	HIS	0	0.004	-0.002	76.116	0.001	0.001	0.000	0.000	0.000	0.000
475	A	478	HIS	0	0.040	0.040	79.103	-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:4:SER)