FMO DATABASE

FMODB ID: JQKV9

Calculation Name: 4QFK-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QFK

Chain ID: H

ChEMBL ID:

UniProt ID: A7Y7W1

Base Structure: X-ray

Registration Date: 2023-09-23

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	503
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10398300.301821
FMO2-HF: Nuclear repulsion	10197647.149024
FMO2-HF: Total energy	-200653.152796
FMO2-MP2: Total energy	-201243.479796

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(H:30:GLY)

Summations of interaction energy for fragment #1(H:30:GLY)

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.
-5.408	-1.408	3.724	-4.002	-3.72	-0.019

Interaction energy analysis for fragmet #1(H:30:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.005

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	H	32	VAL	0	0.002	0.004	3.778	0.735	2.430	-0.017	-0.892	-0.785	0.004
4	H	33	TYR	0	0.059	0.025	6.724	0.165	0.165	0.000	0.000	0.000	0.000
5	H	34	CYS	0	-0.086	-0.059	9.750	0.088	0.088	0.000	0.000	0.000	0.000
6	H	35	ALA	0	0.038	0.017	13.108	0.059	0.059	0.000	0.000	0.000	0.000
7	H	36	GLU	-1	-0.843	-0.926	15.164	-0.305	-0.305	0.000	0.000	0.000	0.000
8	H	37	ALA	0	-0.041	-0.028	18.329	0.035	0.035	0.000	0.000	0.000	0.000
9	H	38	ASN	0	0.026	0.009	18.234	-0.024	-0.024	0.000	0.000	0.000	0.000
10	H	39	PRO	0	-0.002	0.016	16.994	-0.009	-0.009	0.000	0.000	0.000	0.000
11	H	40	VAL	0	-0.017	-0.028	19.743	0.021	0.021	0.000	0.000	0.000	0.000
12	H	41	SER	0	0.010	0.002	21.956	0.022	0.022	0.000	0.000	0.000	0.000
13	H	42	PHE	0	0.034	0.003	15.506	-0.017	-0.017	0.000	0.000	0.000	0.000
14	H	43	ASN	0	-0.006	0.002	20.162	0.002	0.002	0.000	0.000	0.000	0.000
15	H	44	PRO	0	0.019	-0.003	20.654	-0.009	-0.009	0.000	0.000	0.000	0.000
16	H	45	GLN	0	0.017	0.004	23.281	-0.003	-0.003	0.000	0.000	0.000	0.000
17	H	46	VAL	0	0.007	0.015	26.093	-0.003	-0.003	0.000	0.000	0.000	0.000
18	H	47	THR	0	-0.027	-0.012	23.909	-0.008	-0.008	0.000	0.000	0.000	0.000
19	H	48	THR	0	0.060	0.029	26.002	-0.004	-0.004	0.000	0.000	0.000	0.000
20	H	49	THR	0	-0.036	-0.017	23.591	-0.013	-0.013	0.000	0.000	0.000	0.000
21	H	50	GLY	0	0.049	0.021	22.972	-0.006	-0.006	0.000	0.000	0.000	0.000
22	H	51	SER	0	0.028	0.006	19.867	-0.006	-0.006	0.000	0.000	0.000	0.000
23	H	52	THR	0	0.010	0.012	18.562	-0.011	-0.011	0.000	0.000	0.000	0.000
24	H	53	ILE	0	-0.008	0.000	18.416	-0.004	-0.004	0.000	0.000	0.000	0.000
25	H	54	ASP	-1	-0.800	-0.911	16.541	-0.353	-0.353	0.000	0.000	0.000	0.000
26	H	55	ILE	0	-0.054	-0.018	13.309	-0.050	-0.050	0.000	0.000	0.000	0.000
27	H	56	ILE	0	-0.005	0.001	13.774	0.010	0.010	0.000	0.000	0.000	0.000
28	H	57	ALA	0	0.011	0.015	16.152	0.033	0.033	0.000	0.000	0.000	0.000
29	H	58	ASN	0	-0.017	-0.027	15.490	0.065	0.065	0.000	0.000	0.000	0.000
30	H	59	GLN	0	-0.021	0.007	10.833	-0.031	-0.031	0.000	0.000	0.000	0.000
31	H	60	LEU	0	0.017	0.000	13.015	0.077	0.077	0.000	0.000	0.000	0.000
32	H	61	TYR	0	-0.082	-0.052	15.117	0.055	0.055	0.000	0.000	0.000	0.000
33	H	62	ASP	-1	-0.704	-0.796	17.738	0.021	0.021	0.000	0.000	0.000	0.000
34	H	63	ARG	1	0.839	0.920	20.090	0.136	0.136	0.000	0.000	0.000	0.000
35	H	64	LEU	0	0.024	0.001	23.753	0.010	0.010	0.000	0.000	0.000	0.000
36	H	65	ILE	0	0.003	0.011	26.800	0.006	0.006	0.000	0.000	0.000	0.000
37	H	66	SER	0	-0.045	-0.070	23.596	-0.011	-0.011	0.000	0.000	0.000	0.000
38	H	67	ILE	0	0.026	0.006	25.333	0.010	0.010	0.000	0.000	0.000	0.000
39	H	68	ASP	-1	-0.816	-0.883	25.662	-0.136	-0.136	0.000	0.000	0.000	0.000
40	H	69	PRO	0	-0.037	-0.011	22.851	0.001	0.001	0.000	0.000	0.000	0.000
41	H	70	VAL	0	-0.027	-0.021	25.905	0.000	0.000	0.000	0.000	0.000	0.000
42	H	71	THR	0	-0.051	-0.057	28.242	0.008	0.008	0.000	0.000	0.000	0.000
43	H	72	ALA	0	-0.032	-0.010	29.773	0.008	0.008	0.000	0.000	0.000	0.000
44	H	73	GLU	-1	-0.898	-0.929	31.000	-0.055	-0.055	0.000	0.000	0.000	0.000
45	H	74	PHE	0	-0.021	-0.022	29.726	-0.007	-0.007	0.000	0.000	0.000	0.000
46	H	75	LYS	1	0.894	0.947	22.700	0.098	0.098	0.000	0.000	0.000	0.000
47	H	76	SER	0	-0.038	-0.047	26.950	0.003	0.003	0.000	0.000	0.000	0.000
48	H	77	GLU	-1	-0.808	-0.867	22.073	-0.075	-0.075	0.000	0.000	0.000	0.000
49	H	78	LEU	0	0.003	0.012	22.246	0.014	0.014	0.000	0.000	0.000	0.000
50	H	79	ALA	0	-0.054	-0.030	25.361	0.011	0.011	0.000	0.000	0.000	0.000
51	H	80	THR	0	-0.027	0.000	28.494	-0.005	-0.005	0.000	0.000	0.000	0.000
52	H	81	ASP	-1	-0.854	-0.927	30.169	-0.006	-0.006	0.000	0.000	0.000	0.000
53	H	82	TRP	0	0.027	0.024	30.345	0.006	0.006	0.000	0.000	0.000	0.000
54	H	83	LYS	1	0.849	0.921	35.215	-0.005	-0.005	0.000	0.000	0.000	0.000
55	H	84	ILE	0	0.044	0.022	38.351	0.003	0.003	0.000	0.000	0.000	0.000
56	H	85	SER	0	-0.091	-0.069	40.963	0.000	0.000	0.000	0.000	0.000	0.000
57	H	86	LYS	1	0.983	0.970	44.476	0.005	0.005	0.000	0.000	0.000	0.000
58	H	87	ASP	-1	-0.827	-0.901	47.253	-0.012	-0.012	0.000	0.000	0.000	0.000
59	H	88	GLY	0	0.047	0.029	44.055	-0.002	-0.002	0.000	0.000	0.000	0.000
60	H	89	LYS	1	0.913	0.977	43.343	0.009	0.009	0.000	0.000	0.000	0.000
61	H	90	SER	0	0.000	-0.008	42.202	0.004	0.004	0.000	0.000	0.000	0.000
62	H	91	VAL	0	0.010	0.026	36.480	-0.002	-0.002	0.000	0.000	0.000	0.000
63	H	92	THR	0	-0.036	-0.020	37.935	0.004	0.004	0.000	0.000	0.000	0.000
64	H	93	PHE	0	0.038	0.017	31.878	-0.002	-0.002	0.000	0.000	0.000	0.000
65	H	94	THR	0	-0.011	-0.013	33.726	0.007	0.007	0.000	0.000	0.000	0.000
66	H	95	LEU	0	-0.038	-0.020	29.707	-0.004	-0.004	0.000	0.000	0.000	0.000
67	H	96	ARG	1	0.976	1.000	24.215	-0.052	-0.052	0.000	0.000	0.000	0.000
68	H	97	LYS	1	0.820	0.913	28.152	-0.091	-0.091	0.000	0.000	0.000	0.000
69	H	98	GLY	0	0.000	-0.002	26.252	-0.001	-0.001	0.000	0.000	0.000	0.000
70	H	99	VAL	0	-0.036	0.001	21.785	0.017	0.017	0.000	0.000	0.000	0.000
71	H	100	LYS	1	0.880	0.930	20.609	-0.295	-0.295	0.000	0.000	0.000	0.000
72	H	101	PHE	0	0.005	-0.003	20.403	-0.001	-0.001	0.000	0.000	0.000	0.000
73	H	102	HIS	0	-0.023	-0.014	15.331	0.036	0.036	0.000	0.000	0.000	0.000
74	H	103	THR	0	0.045	0.023	17.838	-0.035	-0.035	0.000	0.000	0.000	0.000
75	H	104	THR	0	-0.028	-0.016	16.861	0.065	0.065	0.000	0.000	0.000	0.000
76	H	105	ALA	0	-0.041	-0.032	17.514	-0.006	-0.006	0.000	0.000	0.000	0.000
77	H	106	TYR	0	-0.030	-0.034	18.073	-0.007	-0.007	0.000	0.000	0.000	0.000
78	H	107	PHE	0	0.020	0.012	21.352	-0.032	-0.032	0.000	0.000	0.000	0.000
79	H	108	THR	0	-0.014	-0.013	21.539	0.032	0.032	0.000	0.000	0.000	0.000
80	H	109	PRO	0	-0.043	0.002	22.321	-0.019	-0.019	0.000	0.000	0.000	0.000
81	H	110	THR	0	0.000	-0.021	25.193	0.010	0.010	0.000	0.000	0.000	0.000
82	H	111	ARG	1	0.712	0.823	27.913	-0.107	-0.107	0.000	0.000	0.000	0.000
83	H	112	GLU	-1	-0.850	-0.915	26.013	0.140	0.140	0.000	0.000	0.000	0.000
84	H	113	PHE	0	0.007	0.000	24.993	-0.013	-0.013	0.000	0.000	0.000	0.000
85	H	114	ASN	0	-0.037	-0.050	26.895	-0.003	-0.003	0.000	0.000	0.000	0.000
86	H	115	ALA	0	0.042	0.013	30.370	-0.004	-0.004	0.000	0.000	0.000	0.000
87	H	116	ASP	-1	-0.857	-0.911	32.772	0.054	0.054	0.000	0.000	0.000	0.000
88	H	117	ASP	-1	-0.707	-0.839	27.786	0.086	0.086	0.000	0.000	0.000	0.000
89	H	118	VAL	0	0.002	0.020	29.138	-0.006	-0.006	0.000	0.000	0.000	0.000
90	H	119	ILE	0	0.015	0.004	30.713	-0.007	-0.007	0.000	0.000	0.000	0.000
91	H	120	PHE	0	-0.027	0.004	28.807	-0.004	-0.004	0.000	0.000	0.000	0.000
92	H	121	THR	0	0.025	0.005	27.517	-0.003	-0.003	0.000	0.000	0.000	0.000
93	H	122	PHE	0	0.026	-0.005	28.115	-0.005	-0.005	0.000	0.000	0.000	0.000
94	H	123	SER	0	-0.040	-0.030	32.384	-0.003	-0.003	0.000	0.000	0.000	0.000
95	H	124	ARG	1	0.793	0.894	27.985	-0.014	-0.014	0.000	0.000	0.000	0.000
96	H	125	LEU	0	-0.022	-0.005	30.446	-0.003	-0.003	0.000	0.000	0.000	0.000
97	H	126	PHE	0	0.017	0.005	34.407	-0.001	-0.001	0.000	0.000	0.000	0.000
98	H	127	ASP	-1	-0.841	-0.908	37.831	0.012	0.012	0.000	0.000	0.000	0.000
99	H	128	VAL	0	0.000	0.015	39.050	0.003	0.003	0.000	0.000	0.000	0.000
100	H	129	TYR	0	-0.025	-0.020	41.151	0.002	0.002	0.000	0.000	0.000	0.000
101	H	130	ASN	0	-0.052	-0.020	33.935	0.007	0.007	0.000	0.000	0.000	0.000
102	H	131	PRO	0	-0.023	-0.023	35.113	-0.002	-0.002	0.000	0.000	0.000	0.000
103	H	132	TYR	0	-0.008	-0.046	29.759	0.002	0.002	0.000	0.000	0.000	0.000
104	H	133	HIS	0	-0.039	-0.002	33.447	-0.004	-0.004	0.000	0.000	0.000	0.000
105	H	134	PHE	0	0.047	0.024	35.572	-0.005	-0.005	0.000	0.000	0.000	0.000
106	H	135	VAL	0	-0.073	0.039	30.961	0.000	0.000	0.000	0.000	0.000	0.000
107	H	136	GLY	0	0.007	-0.046	31.694	-0.001	-0.001	0.000	0.000	0.000	0.000
108	H	137	ASP	-1	-0.868	-0.962	32.666	-0.026	-0.026	0.000	0.000	0.000	0.000
109	H	138	ALA	0	-0.046	-0.004	34.124	-0.002	-0.002	0.000	0.000	0.000	0.000
110	H	139	ASN	0	-0.062	-0.013	32.870	-0.005	-0.005	0.000	0.000	0.000	0.000
111	H	140	TYR	0	0.004	-0.045	30.389	0.002	0.002	0.000	0.000	0.000	0.000
112	H	141	PRO	0	0.015	0.018	29.609	-0.003	-0.003	0.000	0.000	0.000	0.000
113	H	142	TYR	0	-0.001	-0.016	28.896	-0.005	-0.005	0.000	0.000	0.000	0.000
114	H	143	PHE	0	0.044	-0.008	28.323	0.000	0.000	0.000	0.000	0.000	0.000
115	H	144	GLN	0	0.052	0.034	33.190	0.001	0.001	0.000	0.000	0.000	0.000
116	H	145	SER	0	-0.122	-0.050	33.573	-0.002	-0.002	0.000	0.000	0.000	0.000
117	H	146	VAL	0	-0.017	-0.011	33.156	-0.001	-0.001	0.000	0.000	0.000	0.000
118	H	147	GLY	0	0.055	0.042	36.061	0.002	0.002	0.000	0.000	0.000	0.000
119	H	148	ILE	0	-0.034	-0.027	33.507	0.005	0.005	0.000	0.000	0.000	0.000
120	H	149	ASP	-1	-0.870	-0.951	36.407	-0.024	-0.024	0.000	0.000	0.000	0.000
121	H	150	GLN	0	-0.029	-0.017	37.713	0.005	0.005	0.000	0.000	0.000	0.000
122	H	151	LEU	0	-0.023	0.018	38.249	0.002	0.002	0.000	0.000	0.000	0.000
123	H	152	ILE	0	-0.060	-0.036	36.372	0.003	0.003	0.000	0.000	0.000	0.000
124	H	153	ARG	1	0.859	0.937	39.874	0.001	0.001	0.000	0.000	0.000	0.000
125	H	154	LYS	1	0.855	0.887	41.099	-0.007	-0.007	0.000	0.000	0.000	0.000
126	H	155	ILE	0	-0.017	0.010	34.892	-0.002	-0.002	0.000	0.000	0.000	0.000
127	H	156	VAL	0	-0.036	-0.012	38.929	0.004	0.004	0.000	0.000	0.000	0.000
128	H	157	ARG	1	0.863	0.903	35.877	-0.055	-0.055	0.000	0.000	0.000	0.000
129	H	158	VAL	0	-0.048	-0.018	39.014	0.000	0.000	0.000	0.000	0.000	0.000
130	H	159	SER	0	0.010	-0.008	37.911	0.002	0.002	0.000	0.000	0.000	0.000
131	H	160	ASP	-1	-0.778	-0.876	34.383	0.064	0.064	0.000	0.000	0.000	0.000
132	H	161	HIS	0	0.019	0.005	29.793	0.008	0.008	0.000	0.000	0.000	0.000
133	H	162	GLN	0	-0.039	-0.020	33.812	-0.005	-0.005	0.000	0.000	0.000	0.000
134	H	163	VAL	0	0.015	0.014	33.193	0.002	0.002	0.000	0.000	0.000	0.000
135	H	164	ARG	1	0.852	0.919	36.444	-0.013	-0.013	0.000	0.000	0.000	0.000
136	H	165	PHE	0	0.039	0.023	32.653	0.002	0.002	0.000	0.000	0.000	0.000
137	H	166	GLU	-1	-0.807	-0.884	38.702	0.003	0.003	0.000	0.000	0.000	0.000
138	H	167	LEU	0	0.038	0.021	38.804	0.000	0.000	0.000	0.000	0.000	0.000
139	H	168	PHE	0	-0.014	-0.021	42.684	0.002	0.002	0.000	0.000	0.000	0.000
140	H	169	ASN	0	-0.067	-0.040	44.086	0.002	0.002	0.000	0.000	0.000	0.000
141	H	170	ALA	0	0.011	0.012	43.845	0.000	0.000	0.000	0.000	0.000	0.000
142	H	171	GLU	-1	-0.785	-0.867	39.373	-0.045	-0.045	0.000	0.000	0.000	0.000
143	H	172	SER	0	0.049	0.029	39.901	0.001	0.001	0.000	0.000	0.000	0.000
144	H	173	SER	0	-0.056	-0.055	36.275	-0.003	-0.003	0.000	0.000	0.000	0.000
145	H	174	PHE	0	0.010	-0.005	35.122	-0.003	-0.003	0.000	0.000	0.000	0.000
146	H	175	LEU	0	0.011	-0.010	33.495	0.000	0.000	0.000	0.000	0.000	0.000
147	H	176	ALA	0	0.054	0.022	31.479	-0.003	-0.003	0.000	0.000	0.000	0.000
148	H	177	ASN	0	0.066	0.036	30.298	-0.012	-0.012	0.000	0.000	0.000	0.000
149	H	178	MET	0	-0.060	-0.016	29.681	-0.001	-0.001	0.000	0.000	0.000	0.000
150	H	179	ALA	0	-0.008	0.013	26.970	0.004	0.004	0.000	0.000	0.000	0.000
151	H	180	THR	0	-0.018	0.011	25.865	-0.016	-0.016	0.000	0.000	0.000	0.000
152	H	181	ASP	-1	-0.841	-0.930	21.371	-0.171	-0.171	0.000	0.000	0.000	0.000
153	H	182	PHE	0	0.018	-0.001	22.576	0.005	0.005	0.000	0.000	0.000	0.000
154	H	183	ALA	0	-0.073	-0.007	25.244	0.016	0.016	0.000	0.000	0.000	0.000
155	H	184	VAL	0	-0.014	-0.006	20.913	0.005	0.005	0.000	0.000	0.000	0.000
156	H	185	VAL	0	-0.028	-0.017	23.258	0.004	0.004	0.000	0.000	0.000	0.000
157	H	186	LEU	0	-0.012	0.000	23.039	0.012	0.012	0.000	0.000	0.000	0.000
158	H	187	SER	0	0.014	0.010	23.973	0.002	0.002	0.000	0.000	0.000	0.000
159	H	188	LYS	1	0.986	0.993	25.820	-0.059	-0.059	0.000	0.000	0.000	0.000
160	H	189	GLU	-1	-0.855	-0.917	27.650	0.146	0.146	0.000	0.000	0.000	0.000
161	H	190	TYR	0	0.009	-0.016	22.979	0.003	0.003	0.000	0.000	0.000	0.000
162	H	191	ALA	0	0.028	0.023	27.121	-0.002	-0.002	0.000	0.000	0.000	0.000
163	H	192	MET	0	-0.061	-0.026	29.315	-0.008	-0.008	0.000	0.000	0.000	0.000
164	H	193	ALA	0	0.023	0.022	29.179	-0.003	-0.003	0.000	0.000	0.000	0.000
165	H	194	LEU	0	0.015	0.011	26.145	-0.001	-0.001	0.000	0.000	0.000	0.000
166	H	195	LYS	1	0.832	0.915	30.483	-0.052	-0.052	0.000	0.000	0.000	0.000
167	H	196	ALA	0	-0.041	-0.013	33.861	-0.005	-0.005	0.000	0.000	0.000	0.000
168	H	197	ASN	0	-0.048	-0.021	30.932	-0.004	-0.004	0.000	0.000	0.000	0.000
169	H	198	ASN	0	-0.072	-0.028	34.401	-0.006	-0.006	0.000	0.000	0.000	0.000
170	H	199	GLN	0	-0.004	-0.004	29.818	0.004	0.004	0.000	0.000	0.000	0.000
171	H	200	GLU	-1	-0.727	-0.871	29.784	0.059	0.059	0.000	0.000	0.000	0.000
172	H	201	ASN	0	-0.022	-0.016	29.443	0.002	0.002	0.000	0.000	0.000	0.000
173	H	202	LEU	0	-0.008	-0.009	25.610	-0.004	-0.004	0.000	0.000	0.000	0.000
174	H	203	PHE	0	0.002	0.020	24.418	0.008	0.008	0.000	0.000	0.000	0.000
175	H	204	ASP	-1	-0.773	-0.867	23.896	0.028	0.028	0.000	0.000	0.000	0.000
176	H	205	GLN	0	-0.063	-0.025	22.509	-0.009	-0.009	0.000	0.000	0.000	0.000
177	H	206	TYR	0	-0.049	-0.034	19.673	0.008	0.008	0.000	0.000	0.000	0.000
178	H	207	PRO	0	0.030	0.049	17.190	0.004	0.004	0.000	0.000	0.000	0.000
179	H	208	VAL	0	0.004	0.012	18.828	0.040	0.040	0.000	0.000	0.000	0.000
180	H	209	GLY	0	0.034	0.011	18.424	-0.035	-0.035	0.000	0.000	0.000	0.000
181	H	210	THR	0	-0.029	-0.056	18.974	0.028	0.028	0.000	0.000	0.000	0.000
182	H	211	GLY	0	0.009	0.023	15.750	0.007	0.007	0.000	0.000	0.000	0.000
183	H	212	PRO	0	0.021	0.017	11.137	0.076	0.076	0.000	0.000	0.000	0.000
184	H	213	TYR	0	0.015	-0.008	6.197	0.084	0.084	0.000	0.000	0.000	0.000
185	H	214	ILE	0	-0.023	0.003	10.795	-0.106	-0.106	0.000	0.000	0.000	0.000
186	H	215	TYR	0	0.033	0.012	11.465	0.104	0.104	0.000	0.000	0.000	0.000
187	H	216	LYS	1	0.927	0.972	10.642	-0.806	-0.806	0.000	0.000	0.000	0.000
188	H	217	GLU	-1	-0.837	-0.902	12.524	0.345	0.345	0.000	0.000	0.000	0.000
189	H	218	TYR	0	0.054	0.025	13.364	-0.046	-0.046	0.000	0.000	0.000	0.000
190	H	219	ARG	1	0.810	0.907	15.625	-0.174	-0.174	0.000	0.000	0.000	0.000
191	H	220	ARG	1	0.934	0.949	17.214	-0.003	-0.003	0.000	0.000	0.000	0.000
192	H	221	ASP	-1	-0.845	-0.923	19.596	-0.073	-0.073	0.000	0.000	0.000	0.000
193	H	222	HIS	0	-0.023	0.006	13.820	-0.046	-0.046	0.000	0.000	0.000	0.000
194	H	223	LEU	0	0.015	0.002	10.336	-0.045	-0.045	0.000	0.000	0.000	0.000
195	H	224	VAL	0	-0.003	-0.002	11.898	0.081	0.081	0.000	0.000	0.000	0.000
196	H	225	ARG	1	0.807	0.905	6.892	-0.773	-0.773	0.000	0.000	0.000	0.000
197	H	226	PHE	0	0.015	0.007	8.328	0.012	0.012	0.000	0.000	0.000	0.000
198	H	227	TYR	0	-0.024	-0.019	6.889	0.240	0.240	0.000	0.000	0.000	0.000
199	H	228	LYS	1	0.901	0.946	7.142	-1.688	-1.688	0.000	0.000	0.000	0.000
200	H	229	ASN	0	-0.043	-0.023	8.476	0.026	0.026	0.000	0.000	0.000	0.000
201	H	230	ALA	0	-0.019	-0.020	12.191	-0.061	-0.061	0.000	0.000	0.000	0.000
202	H	231	ASP	-1	-0.781	-0.881	13.584	0.302	0.302	0.000	0.000	0.000	0.000
203	H	232	TYR	0	-0.149	-0.075	14.125	-0.078	-0.078	0.000	0.000	0.000	0.000
204	H	233	TRP	0	-0.017	-0.028	16.120	-0.020	-0.020	0.000	0.000	0.000	0.000
205	H	234	LYS	1	0.760	0.901	16.996	0.021	0.021	0.000	0.000	0.000	0.000
206	H	235	HIS	0	-0.022	-0.028	11.915	0.034	0.034	0.000	0.000	0.000	0.000
207	H	236	GLU	-1	-0.902	-0.944	12.441	0.431	0.431	0.000	0.000	0.000	0.000
208	H	237	VAL	0	-0.022	-0.003	7.913	-0.054	-0.054	0.000	0.000	0.000	0.000
209	H	238	ALA	0	0.010	0.007	8.230	0.271	0.271	0.000	0.000	0.000	0.000
210	H	239	LEU	0	-0.022	0.000	3.011	-0.866	-0.256	0.145	-0.239	-0.515	-0.002
211	H	240	GLU	-1	-0.812	-0.917	3.853	2.431	2.607	0.002	-0.101	-0.077	0.000
212	H	241	GLN	0	-0.033	-0.030	2.512	-2.092	-1.464	0.677	-0.644	-0.661	-0.002
213	H	242	LEU	0	0.019	0.032	2.430	-2.789	-2.147	2.918	-2.078	-1.482	-0.019
214	H	243	VAL	0	-0.035	-0.035	4.328	0.680	0.755	-0.001	-0.008	-0.066	0.000
215	H	244	TYR	0	0.024	0.011	6.829	-0.430	-0.430	0.000	0.000	0.000	0.000
216	H	245	ASP	-1	-0.779	-0.881	10.358	-0.359	-0.359	0.000	0.000	0.000	0.000
217	H	246	ILE	0	-0.043	-0.022	12.069	-0.024	-0.024	0.000	0.000	0.000	0.000
218	H	247	THR	0	0.013	0.010	15.415	0.036	0.036	0.000	0.000	0.000	0.000
219	H	248	PRO	0	0.030	0.009	17.749	-0.017	-0.017	0.000	0.000	0.000	0.000
220	H	249	ASN	0	0.003	0.011	21.124	-0.019	-0.019	0.000	0.000	0.000	0.000
221	H	250	GLY	0	0.068	0.024	20.893	-0.029	-0.029	0.000	0.000	0.000	0.000
222	H	251	THR	0	0.003	-0.009	21.228	-0.032	-0.032	0.000	0.000	0.000	0.000
223	H	252	THR	0	0.001	-0.011	18.508	-0.013	-0.013	0.000	0.000	0.000	0.000
224	H	253	ARG	1	0.862	0.943	16.691	0.357	0.357	0.000	0.000	0.000	0.000
225	H	254	ILE	0	-0.005	0.002	16.696	-0.079	-0.079	0.000	0.000	0.000	0.000
226	H	255	ALA	0	-0.018	-0.014	18.493	-0.034	-0.034	0.000	0.000	0.000	0.000
227	H	256	LYS	1	0.857	0.908	13.747	0.495	0.495	0.000	0.000	0.000	0.000
228	H	257	ILE	0	-0.025	0.009	13.247	-0.101	-0.101	0.000	0.000	0.000	0.000
229	H	258	LEU	0	-0.011	0.006	14.785	-0.046	-0.046	0.000	0.000	0.000	0.000
230	H	259	THR	0	-0.028	-0.045	15.554	-0.010	-0.010	0.000	0.000	0.000	0.000
231	H	260	LYS	1	0.845	0.926	10.859	0.711	0.711	0.000	0.000	0.000	0.000
232	H	261	GLU	-1	-0.842	-0.893	10.205	-0.725	-0.725	0.000	0.000	0.000	0.000
233	H	263	ASP	-1	-0.755	-0.869	6.042	-4.658	-4.658	0.000	0.000	0.000	0.000
234	H	264	VAL	0	0.009	-0.002	9.321	0.168	0.168	0.000	0.000	0.000	0.000
235	H	265	THR	0	-0.039	-0.016	11.819	0.020	0.020	0.000	0.000	0.000	0.000
236	H	266	ALA	0	-0.025	0.001	15.001	0.048	0.048	0.000	0.000	0.000	0.000
237	H	267	HIS	1	0.859	0.920	16.825	0.451	0.451	0.000	0.000	0.000	0.000
238	H	268	PRO	0	-0.051	0.011	19.453	-0.005	-0.005	0.000	0.000	0.000	0.000
239	H	269	SER	0	0.026	-0.009	21.889	0.013	0.013	0.000	0.000	0.000	0.000
240	H	270	SER	0	0.043	0.000	25.306	-0.012	-0.012	0.000	0.000	0.000	0.000
241	H	271	ALA	0	-0.042	-0.015	27.526	-0.003	-0.003	0.000	0.000	0.000	0.000
242	H	272	GLN	0	-0.035	-0.030	23.571	-0.018	-0.018	0.000	0.000	0.000	0.000
243	H	273	LEU	0	0.084	0.052	21.195	-0.029	-0.029	0.000	0.000	0.000	0.000
244	H	274	SER	0	0.039	0.025	24.092	-0.010	-0.010	0.000	0.000	0.000	0.000
245	H	275	ILE	0	-0.058	-0.027	23.251	0.002	0.002	0.000	0.000	0.000	0.000
246	H	276	LEU	0	-0.022	-0.019	19.261	-0.011	-0.011	0.000	0.000	0.000	0.000
247	H	277	ALA	0	-0.017	-0.001	22.444	-0.014	-0.014	0.000	0.000	0.000	0.000
248	H	278	GLN	0	-0.068	-0.027	24.812	0.007	0.007	0.000	0.000	0.000	0.000
249	H	279	ARG	1	0.722	0.831	16.481	0.584	0.584	0.000	0.000	0.000	0.000
250	H	280	ASP	-1	-0.871	-0.927	20.068	-0.381	-0.381	0.000	0.000	0.000	0.000
251	H	281	ASP	-1	-0.812	-0.870	15.132	-0.675	-0.675	0.000	0.000	0.000	0.000
252	H	282	ILE	0	-0.042	-0.033	15.004	-0.129	-0.129	0.000	0.000	0.000	0.000
253	H	283	ASN	0	0.038	0.046	15.081	0.150	0.150	0.000	0.000	0.000	0.000
254	H	284	VAL	0	-0.021	-0.023	17.636	-0.040	-0.040	0.000	0.000	0.000	0.000
255	H	285	GLU	-1	-0.817	-0.896	17.042	-0.598	-0.598	0.000	0.000	0.000	0.000
256	H	286	ARG	1	0.917	0.931	21.280	0.258	0.258	0.000	0.000	0.000	0.000
257	H	287	GLU	-1	-0.817	-0.921	23.627	-0.234	-0.234	0.000	0.000	0.000	0.000
258	H	288	THR	0	-0.058	-0.018	25.664	0.005	0.005	0.000	0.000	0.000	0.000
259	H	289	ASN	0	-0.018	-0.008	26.304	0.008	0.008	0.000	0.000	0.000	0.000
260	H	290	LEU	0	-0.012	0.002	27.921	0.013	0.013	0.000	0.000	0.000	0.000
261	H	291	ASN	0	-0.049	-0.037	29.598	0.012	0.012	0.000	0.000	0.000	0.000
262	H	292	ILE	0	-0.002	0.011	32.695	-0.001	-0.001	0.000	0.000	0.000	0.000
263	H	293	GLY	0	0.008	0.023	36.036	0.003	0.003	0.000	0.000	0.000	0.000
264	H	294	TYR	0	0.004	-0.006	37.919	0.001	0.001	0.000	0.000	0.000	0.000
265	H	295	TRP	0	0.010	-0.013	41.664	0.000	0.000	0.000	0.000	0.000	0.000
266	H	296	ALA	0	0.013	0.008	45.111	0.001	0.001	0.000	0.000	0.000	0.000
267	H	297	PHE	0	0.003	-0.018	46.815	0.001	0.001	0.000	0.000	0.000	0.000
268	H	298	ASN	0	-0.004	-0.002	50.579	0.001	0.001	0.000	0.000	0.000	0.000
269	H	299	THR	0	-0.012	-0.014	51.844	0.001	0.001	0.000	0.000	0.000	0.000
270	H	300	GLU	-1	-0.911	-0.939	54.424	-0.040	-0.040	0.000	0.000	0.000	0.000
271	H	301	ARG	1	0.760	0.886	55.312	0.048	0.048	0.000	0.000	0.000	0.000
272	H	302	PRO	0	-0.015	0.026	57.904	-0.002	-0.002	0.000	0.000	0.000	0.000
273	H	303	PRO	0	-0.027	-0.029	59.005	0.000	0.000	0.000	0.000	0.000	0.000
274	H	304	PHE	0	0.021	-0.022	54.675	-0.001	-0.001	0.000	0.000	0.000	0.000
275	H	305	ASP	-1	-0.797	-0.894	55.848	-0.044	-0.044	0.000	0.000	0.000	0.000
276	H	306	ASN	0	-0.007	-0.003	58.119	0.000	0.000	0.000	0.000	0.000	0.000
277	H	307	LEU	0	0.016	0.023	55.008	-0.002	-0.002	0.000	0.000	0.000	0.000
278	H	308	LYS	1	0.977	0.974	56.962	0.040	0.040	0.000	0.000	0.000	0.000
279	H	309	VAL	0	-0.019	-0.002	57.336	-0.001	-0.001	0.000	0.000	0.000	0.000
280	H	310	ARG	1	0.871	0.935	52.907	0.051	0.051	0.000	0.000	0.000	0.000
281	H	311	GLN	0	0.037	0.005	53.377	-0.003	-0.003	0.000	0.000	0.000	0.000
282	H	312	ALA	0	-0.055	-0.013	54.664	-0.002	-0.002	0.000	0.000	0.000	0.000
283	H	313	LEU	0	0.017	-0.002	53.410	-0.002	-0.002	0.000	0.000	0.000	0.000
284	H	314	VAL	0	0.020	0.017	49.023	-0.003	-0.003	0.000	0.000	0.000	0.000
285	H	315	HIS	1	0.803	0.914	50.618	0.063	0.063	0.000	0.000	0.000	0.000
286	H	316	ALA	0	-0.002	-0.003	52.726	-0.001	-0.001	0.000	0.000	0.000	0.000
287	H	317	ILE	0	-0.044	-0.016	46.689	-0.001	-0.001	0.000	0.000	0.000	0.000
288	H	318	ASP	-1	-0.831	-0.919	46.859	-0.095	-0.095	0.000	0.000	0.000	0.000
289	H	319	ILE	0	0.003	-0.026	40.977	-0.004	-0.004	0.000	0.000	0.000	0.000
290	H	320	GLU	-1	-0.840	-0.908	42.055	-0.124	-0.124	0.000	0.000	0.000	0.000
291	H	321	LYS	1	0.866	0.940	42.032	0.098	0.098	0.000	0.000	0.000	0.000
292	H	322	ILE	0	0.030	0.005	40.467	-0.005	-0.005	0.000	0.000	0.000	0.000
293	H	323	MET	0	-0.020	0.008	36.138	-0.006	-0.006	0.000	0.000	0.000	0.000
294	H	324	GLN	0	-0.011	-0.011	37.253	-0.005	-0.005	0.000	0.000	0.000	0.000
295	H	325	ALA	0	-0.017	-0.008	38.149	-0.005	-0.005	0.000	0.000	0.000	0.000
296	H	326	VAL	0	-0.022	0.004	37.277	0.003	0.003	0.000	0.000	0.000	0.000
297	H	327	TYR	0	0.012	-0.023	33.621	-0.004	-0.004	0.000	0.000	0.000	0.000
298	H	328	TYR	0	-0.045	-0.005	33.026	-0.011	-0.011	0.000	0.000	0.000	0.000
299	H	329	GLY	0	0.041	0.024	32.599	-0.009	-0.009	0.000	0.000	0.000	0.000
300	H	330	ASN	0	-0.025	-0.028	28.359	-0.032	-0.032	0.000	0.000	0.000	0.000
301	H	331	GLY	0	0.011	0.013	30.534	-0.003	-0.003	0.000	0.000	0.000	0.000
302	H	332	LEU	0	-0.036	-0.026	32.654	-0.002	-0.002	0.000	0.000	0.000	0.000
303	H	333	ARG	1	0.937	0.950	34.557	0.111	0.111	0.000	0.000	0.000	0.000
304	H	334	ALA	0	0.012	0.014	38.137	-0.003	-0.003	0.000	0.000	0.000	0.000
305	H	335	ARG	1	0.927	0.959	37.264	0.130	0.130	0.000	0.000	0.000	0.000
306	H	336	SER	0	0.046	0.003	40.072	0.007	0.007	0.000	0.000	0.000	0.000
307	H	337	ILE	0	0.010	0.012	39.663	-0.005	-0.005	0.000	0.000	0.000	0.000
308	H	338	LEU	0	-0.024	0.002	36.801	-0.005	-0.005	0.000	0.000	0.000	0.000
309	H	339	PRO	0	0.000	0.004	32.593	0.001	0.001	0.000	0.000	0.000	0.000
310	H	340	PRO	0	-0.025	-0.030	33.063	0.003	0.003	0.000	0.000	0.000	0.000
311	H	341	THR	0	-0.006	-0.002	28.600	0.007	0.007	0.000	0.000	0.000	0.000
312	H	342	SER	0	0.008	0.004	30.955	0.000	0.000	0.000	0.000	0.000	0.000
313	H	343	TRP	0	0.047	0.013	32.259	0.005	0.005	0.000	0.000	0.000	0.000
314	H	344	ALA	0	-0.008	-0.008	34.421	0.005	0.005	0.000	0.000	0.000	0.000
315	H	345	PHE	0	-0.081	-0.027	36.467	0.004	0.004	0.000	0.000	0.000	0.000
316	H	346	GLU	-1	-0.842	-0.919	38.215	-0.089	-0.089	0.000	0.000	0.000	0.000
317	H	347	PRO	0	-0.102	-0.038	40.738	0.000	0.000	0.000	0.000	0.000	0.000
318	H	348	GLN	0	0.018	-0.005	42.595	0.009	0.009	0.000	0.000	0.000	0.000
319	H	349	LYS	1	0.941	0.961	45.666	0.069	0.069	0.000	0.000	0.000	0.000
320	H	350	ASN	0	-0.008	-0.010	48.493	0.000	0.000	0.000	0.000	0.000	0.000
321	H	351	MET	0	-0.019	0.008	43.597	0.003	0.003	0.000	0.000	0.000	0.000
322	H	352	PRO	0	-0.008	-0.003	48.137	0.001	0.001	0.000	0.000	0.000	0.000
323	H	353	ILE	0	-0.005	0.000	49.029	-0.003	-0.003	0.000	0.000	0.000	0.000
324	H	354	PHE	0	-0.001	0.008	49.065	0.002	0.002	0.000	0.000	0.000	0.000
325	H	355	ASP	-1	-0.819	-0.930	51.020	-0.062	-0.062	0.000	0.000	0.000	0.000
326	H	356	PRO	0	0.029	0.008	53.865	0.002	0.002	0.000	0.000	0.000	0.000
327	H	357	GLN	0	-0.013	0.003	56.432	0.004	0.004	0.000	0.000	0.000	0.000
328	H	358	LEU	0	-0.013	-0.005	56.631	0.002	0.002	0.000	0.000	0.000	0.000
329	H	359	ALA	0	0.014	0.007	55.933	0.002	0.002	0.000	0.000	0.000	0.000
330	H	360	LYS	1	0.869	0.934	57.982	0.050	0.050	0.000	0.000	0.000	0.000
331	H	361	LYS	1	0.858	0.903	61.083	0.049	0.049	0.000	0.000	0.000	0.000
332	H	362	LEU	0	-0.021	-0.010	58.075	0.001	0.001	0.000	0.000	0.000	0.000
333	H	363	LEU	0	-0.036	-0.029	59.519	0.001	0.001	0.000	0.000	0.000	0.000
334	H	364	THR	0	-0.043	-0.025	61.742	0.001	0.001	0.000	0.000	0.000	0.000
335	H	365	GLU	-1	-0.838	-0.896	64.549	-0.044	-0.044	0.000	0.000	0.000	0.000
336	H	366	ALA	0	-0.120	-0.047	62.872	0.001	0.001	0.000	0.000	0.000	0.000
337	H	367	GLY	0	0.029	0.025	64.844	0.001	0.001	0.000	0.000	0.000	0.000
338	H	368	TYR	0	0.028	0.006	63.159	-0.001	-0.001	0.000	0.000	0.000	0.000
339	H	369	GLU	-1	-0.842	-0.831	64.527	-0.041	-0.041	0.000	0.000	0.000	0.000
340	H	370	LYS	1	0.807	0.834	65.793	0.040	0.040	0.000	0.000	0.000	0.000
341	H	371	GLY	0	-0.017	-0.023	62.007	0.000	0.000	0.000	0.000	0.000	0.000
342	H	372	PHE	0	0.001	-0.012	57.356	0.001	0.001	0.000	0.000	0.000	0.000
343	H	373	ASP	-1	-0.853	-0.914	58.979	-0.047	-0.047	0.000	0.000	0.000	0.000
344	H	374	MET	0	-0.032	0.004	52.594	0.001	0.001	0.000	0.000	0.000	0.000
345	H	375	SER	0	-0.050	-0.045	52.487	-0.001	-0.001	0.000	0.000	0.000	0.000
346	H	376	ILE	0	-0.027	-0.013	47.036	0.000	0.000	0.000	0.000	0.000	0.000
347	H	377	TRP	0	-0.014	-0.023	46.765	0.000	0.000	0.000	0.000	0.000	0.000
348	H	378	ALA	0	0.011	-0.004	43.305	-0.003	-0.003	0.000	0.000	0.000	0.000
349	H	379	MET	0	-0.057	-0.001	37.799	0.001	0.001	0.000	0.000	0.000	0.000
350	H	380	PRO	0	0.018	0.021	39.350	-0.005	-0.005	0.000	0.000	0.000	0.000
351	H	381	VAL	0	-0.073	-0.031	34.530	-0.003	-0.003	0.000	0.000	0.000	0.000
352	H	382	SER	0	-0.021	-0.010	32.356	-0.005	-0.005	0.000	0.000	0.000	0.000
353	H	383	ARG	1	0.925	0.948	30.390	0.121	0.121	0.000	0.000	0.000	0.000
354	H	384	ILE	0	0.057	0.020	26.764	0.002	0.002	0.000	0.000	0.000	0.000
355	H	385	TYR	0	0.049	0.031	30.293	-0.004	-0.004	0.000	0.000	0.000	0.000
356	H	386	ASN	0	0.000	-0.005	33.611	0.005	0.005	0.000	0.000	0.000	0.000
357	H	387	PRO	0	0.013	0.041	32.403	0.004	0.004	0.000	0.000	0.000	0.000
358	H	388	ASN	0	0.025	0.008	34.229	0.007	0.007	0.000	0.000	0.000	0.000
359	H	389	ALA	0	0.100	0.059	37.704	0.002	0.002	0.000	0.000	0.000	0.000
360	H	390	ARG	1	0.914	0.949	40.601	0.078	0.078	0.000	0.000	0.000	0.000
361	H	391	LYS	1	0.906	0.951	40.346	0.116	0.116	0.000	0.000	0.000	0.000
362	H	392	MET	0	-0.023	-0.013	39.426	0.004	0.004	0.000	0.000	0.000	0.000
363	H	393	ALA	0	0.035	0.011	43.024	0.003	0.003	0.000	0.000	0.000	0.000
364	H	394	GLU	-1	-0.898	-0.938	45.325	-0.080	-0.080	0.000	0.000	0.000	0.000
365	H	395	LEU	0	-0.050	-0.021	42.890	0.002	0.002	0.000	0.000	0.000	0.000
366	H	396	MET	0	0.038	0.024	46.109	0.002	0.002	0.000	0.000	0.000	0.000
367	H	397	GLN	0	-0.051	-0.030	48.760	0.002	0.002	0.000	0.000	0.000	0.000
368	H	398	SER	0	-0.052	-0.028	50.558	0.004	0.004	0.000	0.000	0.000	0.000
369	H	399	ASP	-1	-0.826	-0.926	49.104	-0.078	-0.078	0.000	0.000	0.000	0.000
370	H	400	LEU	0	-0.007	-0.011	51.510	0.003	0.003	0.000	0.000	0.000	0.000
371	H	401	ARG	1	0.927	0.980	54.473	0.059	0.059	0.000	0.000	0.000	0.000
372	H	402	LYS	1	0.821	0.925	51.926	0.075	0.075	0.000	0.000	0.000	0.000
373	H	403	ILE	0	-0.024	-0.006	56.952	0.002	0.002	0.000	0.000	0.000	0.000
374	H	404	GLY	0	-0.025	-0.006	59.258	0.002	0.002	0.000	0.000	0.000	0.000
375	H	405	VAL	0	-0.009	0.003	55.865	0.002	0.002	0.000	0.000	0.000	0.000
376	H	406	ASN	0	-0.051	-0.027	56.839	-0.004	-0.004	0.000	0.000	0.000	0.000
377	H	407	VAL	0	0.049	0.029	50.788	0.001	0.001	0.000	0.000	0.000	0.000
378	H	408	ASN	0	-0.004	-0.006	53.740	-0.001	-0.001	0.000	0.000	0.000	0.000
379	H	409	ILE	0	0.008	-0.001	47.119	-0.001	-0.001	0.000	0.000	0.000	0.000
380	H	410	VAL	0	-0.028	0.005	48.739	0.001	0.001	0.000	0.000	0.000	0.000
381	H	411	GLU	-1	-0.831	-0.906	42.451	-0.083	-0.083	0.000	0.000	0.000	0.000
382	H	412	TYR	0	-0.031	-0.016	45.013	0.004	0.004	0.000	0.000	0.000	0.000
383	H	413	GLU	-1	-0.739	-0.863	41.092	-0.062	-0.062	0.000	0.000	0.000	0.000
384	H	414	TRP	0	0.045	0.000	36.562	0.000	0.000	0.000	0.000	0.000	0.000
385	H	415	ASN	0	-0.006	-0.021	38.619	-0.001	-0.001	0.000	0.000	0.000	0.000
386	H	416	THR	0	-0.014	-0.011	41.603	0.003	0.003	0.000	0.000	0.000	0.000
387	H	417	PHE	0	-0.043	-0.035	42.196	0.001	0.001	0.000	0.000	0.000	0.000
388	H	418	ILE	0	0.024	0.000	39.660	0.000	0.000	0.000	0.000	0.000	0.000
389	H	419	GLN	0	-0.028	-0.006	43.145	0.001	0.001	0.000	0.000	0.000	0.000
390	H	420	ARG	1	0.911	0.960	46.030	0.047	0.047	0.000	0.000	0.000	0.000
391	H	421	ILE	0	-0.016	0.003	44.674	0.001	0.001	0.000	0.000	0.000	0.000
392	H	422	GLY	0	0.012	0.010	46.254	0.001	0.001	0.000	0.000	0.000	0.000
393	H	423	GLU	-1	-0.843	-0.899	47.201	-0.038	-0.038	0.000	0.000	0.000	0.000
394	H	424	HIS	0	-0.005	0.011	49.743	0.003	0.003	0.000	0.000	0.000	0.000
395	H	425	ARG	1	0.818	0.881	51.214	0.042	0.042	0.000	0.000	0.000	0.000
396	H	426	HIS	0	-0.021	-0.002	48.634	0.003	0.003	0.000	0.000	0.000	0.000
397	H	427	ASP	-1	-0.767	-0.850	51.847	-0.048	-0.048	0.000	0.000	0.000	0.000
398	H	428	SER	0	0.009	-0.002	49.702	-0.001	-0.001	0.000	0.000	0.000	0.000
399	H	429	VAL	0	-0.010	0.009	44.048	0.000	0.000	0.000	0.000	0.000	0.000
400	H	430	LEU	0	-0.024	0.000	42.215	-0.002	-0.002	0.000	0.000	0.000	0.000
401	H	431	LEU	0	0.006	-0.032	38.921	-0.001	-0.001	0.000	0.000	0.000	0.000
402	H	432	GLY	0	0.020	-0.022	37.237	-0.004	-0.004	0.000	0.000	0.000	0.000
403	H	433	TRP	0	-0.050	-0.007	35.525	0.004	0.004	0.000	0.000	0.000	0.000
404	H	434	ALA	0	0.007	-0.011	29.932	-0.009	-0.009	0.000	0.000	0.000	0.000
405	H	435	ALA	0	0.009	0.025	31.147	0.006	0.006	0.000	0.000	0.000	0.000
406	H	436	ASP	-1	-0.810	-0.909	29.912	-0.102	-0.102	0.000	0.000	0.000	0.000
407	H	437	THR	0	-0.069	-0.051	29.554	0.002	0.002	0.000	0.000	0.000	0.000
408	H	438	PRO	0	-0.018	-0.009	27.986	-0.002	-0.002	0.000	0.000	0.000	0.000
409	H	439	ASP	-1	-0.811	-0.898	30.384	-0.078	-0.078	0.000	0.000	0.000	0.000
410	H	440	PRO	0	0.049	0.022	33.832	0.001	0.001	0.000	0.000	0.000	0.000
411	H	441	ASP	-1	-0.815	-0.889	36.382	-0.064	-0.064	0.000	0.000	0.000	0.000
412	H	442	ASN	0	-0.053	-0.040	34.256	-0.004	-0.004	0.000	0.000	0.000	0.000
413	H	443	PHE	0	-0.009	-0.021	33.081	-0.004	-0.004	0.000	0.000	0.000	0.000
414	H	444	PHE	0	-0.054	-0.035	38.008	0.001	0.001	0.000	0.000	0.000	0.000
415	H	445	SER	0	0.028	-0.011	41.090	0.004	0.004	0.000	0.000	0.000	0.000
416	H	446	PRO	0	-0.047	-0.011	37.704	0.004	0.004	0.000	0.000	0.000	0.000
417	H	447	LEU	0	-0.028	-0.010	38.722	0.001	0.001	0.000	0.000	0.000	0.000
418	H	448	LEU	0	-0.001	-0.012	42.293	0.002	0.002	0.000	0.000	0.000	0.000
419	H	449	SER	0	0.018	0.021	44.906	0.003	0.003	0.000	0.000	0.000	0.000
420	H	450	CYS	0	0.022	-0.020	47.116	0.000	0.000	0.000	0.000	0.000	0.000
421	H	451	THR	0	-0.002	-0.002	46.850	0.001	0.001	0.000	0.000	0.000	0.000
422	H	452	ALA	0	0.041	0.040	44.468	0.001	0.001	0.000	0.000	0.000	0.000
423	H	453	THR	0	-0.027	-0.020	46.075	-0.002	-0.002	0.000	0.000	0.000	0.000
424	H	454	PHE	0	-0.039	-0.028	49.343	0.001	0.001	0.000	0.000	0.000	0.000
425	H	455	SER	0	-0.035	-0.013	44.744	0.003	0.003	0.000	0.000	0.000	0.000
426	H	456	GLY	0	-0.038	-0.001	45.146	-0.001	-0.001	0.000	0.000	0.000	0.000
427	H	457	LYS	1	0.903	0.951	37.391	0.067	0.067	0.000	0.000	0.000	0.000
428	H	458	ASN	0	0.021	0.019	43.122	-0.006	-0.006	0.000	0.000	0.000	0.000
429	H	459	PRO	0	-0.054	-0.021	43.246	0.003	0.003	0.000	0.000	0.000	0.000
430	H	460	ALA	0	-0.002	-0.018	45.893	0.001	0.001	0.000	0.000	0.000	0.000
431	H	461	ASN	0	-0.036	-0.007	48.832	0.003	0.003	0.000	0.000	0.000	0.000
432	H	462	TRP	0	0.046	0.030	48.390	0.002	0.002	0.000	0.000	0.000	0.000
433	H	464	ASN	0	0.052	0.028	51.744	0.003	0.003	0.000	0.000	0.000	0.000
434	H	465	PRO	0	0.051	-0.001	52.056	-0.001	-0.001	0.000	0.000	0.000	0.000
435	H	466	GLU	-1	-0.949	-0.963	53.437	-0.045	-0.045	0.000	0.000	0.000	0.000
436	H	467	PHE	0	0.020	-0.009	44.848	-0.002	-0.002	0.000	0.000	0.000	0.000
437	H	468	ASP	-1	-0.767	-0.902	48.541	-0.050	-0.050	0.000	0.000	0.000	0.000
438	H	469	LEU	0	-0.048	-0.016	48.835	0.000	0.000	0.000	0.000	0.000	0.000
439	H	470	LEU	0	-0.036	-0.020	47.900	0.000	0.000	0.000	0.000	0.000	0.000
440	H	471	LEU	0	0.019	0.008	43.581	-0.002	-0.002	0.000	0.000	0.000	0.000
441	H	472	THR	0	-0.039	-0.018	45.104	0.000	0.000	0.000	0.000	0.000	0.000
442	H	473	LYS	1	0.948	0.969	46.918	0.042	0.042	0.000	0.000	0.000	0.000
443	H	474	ALA	0	-0.014	0.002	43.145	0.000	0.000	0.000	0.000	0.000	0.000
444	H	475	LEU	0	-0.056	-0.033	40.345	-0.001	-0.001	0.000	0.000	0.000	0.000
445	H	476	ASP	-1	-0.974	-0.970	43.263	-0.033	-0.033	0.000	0.000	0.000	0.000
446	H	477	THR	0	-0.046	-0.016	43.920	0.002	0.002	0.000	0.000	0.000	0.000
447	H	478	THR	0	0.015	-0.012	41.344	-0.002	-0.002	0.000	0.000	0.000	0.000
448	H	479	ASP	-1	-0.836	-0.900	40.264	-0.061	-0.061	0.000	0.000	0.000	0.000
449	H	480	LEU	0	0.058	0.018	35.228	-0.001	-0.001	0.000	0.000	0.000	0.000
450	H	481	ASN	0	-0.070	-0.053	39.623	-0.008	-0.008	0.000	0.000	0.000	0.000
451	H	482	LEU	0	-0.001	-0.002	41.651	-0.001	-0.001	0.000	0.000	0.000	0.000
452	H	483	ARG	1	0.876	0.955	37.853	0.066	0.066	0.000	0.000	0.000	0.000
453	H	484	LYS	1	0.907	0.961	38.165	0.086	0.086	0.000	0.000	0.000	0.000
454	H	485	GLN	0	0.032	0.044	42.317	0.000	0.000	0.000	0.000	0.000	0.000
455	H	486	TYR	0	-0.013	-0.008	45.262	0.002	0.002	0.000	0.000	0.000	0.000
456	H	487	TYR	0	0.054	0.012	39.471	0.000	0.000	0.000	0.000	0.000	0.000
457	H	488	ASP	-1	-0.889	-0.945	43.216	-0.080	-0.080	0.000	0.000	0.000	0.000
458	H	489	ALA	0	-0.013	-0.007	44.919	0.000	0.000	0.000	0.000	0.000	0.000
459	H	490	ALA	0	0.013	0.003	44.529	0.001	0.001	0.000	0.000	0.000	0.000
460	H	491	GLN	0	0.017	0.007	41.003	-0.006	-0.006	0.000	0.000	0.000	0.000
461	H	492	SER	0	0.008	-0.001	44.954	-0.001	-0.001	0.000	0.000	0.000	0.000
462	H	493	MET	0	-0.025	0.002	48.292	0.001	0.001	0.000	0.000	0.000	0.000
463	H	494	ILE	0	-0.029	-0.010	44.606	0.001	0.001	0.000	0.000	0.000	0.000
464	H	495	ILE	0	-0.041	-0.031	44.944	0.000	0.000	0.000	0.000	0.000	0.000
465	H	496	GLU	-1	-0.930	-0.931	48.797	-0.053	-0.053	0.000	0.000	0.000	0.000
466	H	497	GLN	0	-0.038	-0.049	51.580	0.003	0.003	0.000	0.000	0.000	0.000
467	H	498	LEU	0	-0.074	-0.023	49.180	0.001	0.001	0.000	0.000	0.000	0.000
468	H	499	PRO	0	0.041	0.043	47.724	0.001	0.001	0.000	0.000	0.000	0.000
469	H	500	LEU	0	0.041	-0.003	43.238	0.000	0.000	0.000	0.000	0.000	0.000
470	H	501	TYR	0	-0.012	-0.008	45.958	-0.001	-0.001	0.000	0.000	0.000	0.000
471	H	502	PRO	0	0.008	-0.010	41.187	-0.003	-0.003	0.000	0.000	0.000	0.000
472	H	503	ILE	0	-0.010	0.008	39.997	0.000	0.000	0.000	0.000	0.000	0.000
473	H	504	ALA	0	-0.010	-0.022	36.486	-0.003	-0.003	0.000	0.000	0.000	0.000
474	H	505	HIS	0	-0.009	-0.012	32.875	0.005	0.005	0.000	0.000	0.000	0.000
475	H	506	GLY	0	0.022	0.038	30.841	-0.007	-0.007	0.000	0.000	0.000	0.000
476	H	507	MET	0	-0.066	-0.034	27.643	-0.001	-0.001	0.000	0.000	0.000	0.000
477	H	508	ARG	1	0.806	0.916	21.801	0.293	0.293	0.000	0.000	0.000	0.000
478	H	509	PHE	0	0.016	-0.011	22.407	0.008	0.008	0.000	0.000	0.000	0.000
479	H	510	GLN	0	-0.055	-0.058	15.582	-0.003	-0.003	0.000	0.000	0.000	0.000
480	H	511	ALA	0	0.014	0.021	17.158	0.028	0.028	0.000	0.000	0.000	0.000
481	H	512	SER	0	0.013	-0.007	12.422	-0.075	-0.075	0.000	0.000	0.000	0.000
482	H	513	SER	0	0.042	0.032	10.257	0.242	0.242	0.000	0.000	0.000	0.000
483	H	514	ALA	0	-0.006	-0.023	12.016	-0.087	-0.087	0.000	0.000	0.000	0.000
484	H	515	ASP	-1	-0.934	-0.956	8.750	-1.358	-1.358	0.000	0.000	0.000	0.000
485	H	516	VAL	0	-0.095	-0.042	8.108	-0.215	-0.215	0.000	0.000	0.000	0.000
486	H	517	GLU	-1	-0.814	-0.880	9.667	-0.354	-0.354	0.000	0.000	0.000	0.000
487	H	518	GLY	0	0.001	-0.006	10.840	-0.123	-0.123	0.000	0.000	0.000	0.000
488	H	519	ILE	0	-0.017	-0.028	10.162	0.002	0.002	0.000	0.000	0.000	0.000
489	H	520	THR	0	-0.011	0.007	13.856	0.017	0.017	0.000	0.000	0.000	0.000
490	H	521	LEU	0	-0.029	-0.002	17.620	0.035	0.035	0.000	0.000	0.000	0.000
491	H	522	GLY	0	0.057	0.037	19.511	0.032	0.032	0.000	0.000	0.000	0.000
492	H	523	PRO	0	0.030	0.011	22.324	-0.009	-0.009	0.000	0.000	0.000	0.000
493	H	524	PHE	0	0.003	-0.016	24.449	0.012	0.012	0.000	0.000	0.000	0.000
494	H	525	GLY	0	0.040	0.043	22.672	-0.013	-0.013	0.000	0.000	0.000	0.000
495	H	526	ALA	0	-0.041	-0.015	19.134	-0.026	-0.026	0.000	0.000	0.000	0.000
496	H	527	ILE	0	0.007	-0.004	14.077	0.000	0.000	0.000	0.000	0.000	0.000
497	H	528	SER	0	-0.010	-0.007	14.526	0.043	0.043	0.000	0.000	0.000	0.000
498	H	529	LEU	0	0.017	-0.004	8.586	-0.098	-0.098	0.000	0.000	0.000	0.000
499	H	530	ALA	0	-0.009	0.000	9.764	-0.060	-0.060	0.000	0.000	0.000	0.000
500	H	531	ASN	0	-0.022	-0.017	11.517	0.138	0.138	0.000	0.000	0.000	0.000
501	H	532	ALA	0	-0.020	0.008	7.908	-0.032	-0.032	0.000	0.000	0.000	0.000
502	H	533	ARG	1	0.836	0.881	7.280	0.631	0.631	0.000	0.000	0.000	0.000
503	H	534	LYS	1	0.893	0.956	3.830	5.359	5.533	0.000	-0.040	-0.134	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:30:GLY)