FMO DATABASE

FMODB ID: 3JGML

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

Total energy (hartree)

FMO2-HF: Electronic energy	-10403731.551958
FMO2-HF: Nuclear repulsion	10203076.943749
FMO2-HF: Total energy	-200654.608209
FMO2-MP2: Total energy	-201244.789135

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.
-3.37	0.431	2.773	-3.174	-3.4	-0.017

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 : 0.027 / q_NPA : 0.014

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	-0.012	-0.007	3.858	0.738	2.238	-0.010	-0.807	-0.682	0.002
4	H	33	TYR	0	0.016	-0.005	6.853	0.132	0.132	0.000	0.000	0.000	0.000
5	H	34	CYS	0	-0.075	-0.044	9.951	0.145	0.145	0.000	0.000	0.000	0.000
6	H	35	ALA	0	0.034	0.014	13.467	0.046	0.046	0.000	0.000	0.000	0.000
7	H	36	GLU	-1	-0.861	-0.936	15.463	-0.295	-0.295	0.000	0.000	0.000	0.000
8	H	37	ALA	0	-0.026	-0.024	18.833	0.034	0.034	0.000	0.000	0.000	0.000
9	H	38	ASN	0	0.018	0.005	18.641	-0.027	-0.027	0.000	0.000	0.000	0.000
10	H	39	PRO	0	-0.006	0.010	16.904	-0.003	-0.003	0.000	0.000	0.000	0.000
11	H	40	VAL	0	-0.011	-0.021	19.755	0.023	0.023	0.000	0.000	0.000	0.000
12	H	41	SER	0	-0.006	0.001	21.951	0.021	0.021	0.000	0.000	0.000	0.000
13	H	42	PHE	0	0.029	-0.002	15.629	-0.017	-0.017	0.000	0.000	0.000	0.000
14	H	43	ASN	0	-0.019	0.006	20.314	0.005	0.005	0.000	0.000	0.000	0.000
15	H	44	PRO	0	0.020	-0.006	20.849	-0.009	-0.009	0.000	0.000	0.000	0.000
16	H	45	GLN	0	0.023	0.016	23.461	-0.003	-0.003	0.000	0.000	0.000	0.000
17	H	46	VAL	0	0.027	0.028	26.471	-0.003	-0.003	0.000	0.000	0.000	0.000
18	H	47	THR	0	-0.022	-0.010	24.297	-0.010	-0.010	0.000	0.000	0.000	0.000
19	H	48	THR	0	0.058	0.029	26.546	-0.002	-0.002	0.000	0.000	0.000	0.000
20	H	49	THR	0	-0.020	-0.013	23.568	-0.013	-0.013	0.000	0.000	0.000	0.000
21	H	50	GLY	0	0.048	0.021	22.920	-0.007	-0.007	0.000	0.000	0.000	0.000
22	H	51	SER	0	0.001	0.001	19.951	-0.008	-0.008	0.000	0.000	0.000	0.000
23	H	52	THR	0	0.008	0.009	18.742	-0.015	-0.015	0.000	0.000	0.000	0.000
24	H	53	ILE	0	-0.015	-0.006	18.463	0.001	0.001	0.000	0.000	0.000	0.000
25	H	54	ASP	-1	-0.757	-0.882	16.349	-0.348	-0.348	0.000	0.000	0.000	0.000
26	H	55	ILE	0	-0.050	-0.011	13.638	-0.054	-0.054	0.000	0.000	0.000	0.000
27	H	56	ILE	0	-0.001	-0.003	13.831	0.008	0.008	0.000	0.000	0.000	0.000
28	H	57	ALA	0	0.006	0.010	16.123	0.035	0.035	0.000	0.000	0.000	0.000
29	H	58	ASN	0	-0.038	-0.034	15.106	0.072	0.072	0.000	0.000	0.000	0.000
30	H	59	GLN	0	0.001	0.005	10.697	-0.034	-0.034	0.000	0.000	0.000	0.000
31	H	60	LEU	0	0.018	0.010	12.802	0.088	0.088	0.000	0.000	0.000	0.000
32	H	61	TYR	0	-0.080	-0.059	15.141	0.050	0.050	0.000	0.000	0.000	0.000
33	H	62	ASP	-1	-0.709	-0.798	17.432	0.051	0.051	0.000	0.000	0.000	0.000
34	H	63	ARG	1	0.817	0.897	19.679	0.117	0.117	0.000	0.000	0.000	0.000
35	H	64	LEU	0	0.028	0.005	23.549	0.013	0.013	0.000	0.000	0.000	0.000
36	H	65	ILE	0	-0.020	-0.002	26.562	0.008	0.008	0.000	0.000	0.000	0.000
37	H	66	SER	0	-0.043	-0.069	23.407	-0.009	-0.009	0.000	0.000	0.000	0.000
38	H	67	ILE	0	0.015	0.006	25.373	0.008	0.008	0.000	0.000	0.000	0.000
39	H	68	ASP	-1	-0.785	-0.885	25.278	-0.115	-0.115	0.000	0.000	0.000	0.000
40	H	69	PRO	0	-0.044	-0.021	22.360	0.000	0.000	0.000	0.000	0.000	0.000
41	H	70	VAL	0	-0.039	-0.020	25.424	-0.008	-0.008	0.000	0.000	0.000	0.000
42	H	71	THR	0	-0.068	-0.057	28.013	0.008	0.008	0.000	0.000	0.000	0.000
43	H	72	ALA	0	-0.037	-0.013	29.483	0.006	0.006	0.000	0.000	0.000	0.000
44	H	73	GLU	-1	-0.844	-0.913	30.705	-0.043	-0.043	0.000	0.000	0.000	0.000
45	H	74	PHE	0	-0.039	-0.018	29.546	-0.007	-0.007	0.000	0.000	0.000	0.000
46	H	75	LYS	1	0.839	0.924	22.753	0.069	0.069	0.000	0.000	0.000	0.000
47	H	76	SER	0	-0.025	-0.037	26.918	0.004	0.004	0.000	0.000	0.000	0.000
48	H	77	GLU	-1	-0.795	-0.876	21.540	-0.046	-0.046	0.000	0.000	0.000	0.000
49	H	78	LEU	0	-0.011	0.004	21.816	0.015	0.015	0.000	0.000	0.000	0.000
50	H	79	ALA	0	-0.038	-0.016	25.019	0.010	0.010	0.000	0.000	0.000	0.000
51	H	80	THR	0	-0.003	-0.005	27.888	-0.003	-0.003	0.000	0.000	0.000	0.000
52	H	81	ASP	-1	-0.826	-0.881	29.783	0.009	0.009	0.000	0.000	0.000	0.000
53	H	82	TRP	0	0.014	0.016	30.179	0.006	0.006	0.000	0.000	0.000	0.000
54	H	83	LYS	1	0.856	0.909	34.834	-0.015	-0.015	0.000	0.000	0.000	0.000
55	H	84	ILE	0	0.043	0.030	38.248	0.003	0.003	0.000	0.000	0.000	0.000
56	H	85	SER	0	-0.069	-0.053	40.742	0.001	0.001	0.000	0.000	0.000	0.000
57	H	86	LYS	1	0.968	0.957	44.372	-0.001	-0.001	0.000	0.000	0.000	0.000
58	H	87	ASP	-1	-0.831	-0.891	47.009	-0.007	-0.007	0.000	0.000	0.000	0.000
59	H	88	GLY	0	0.035	0.010	43.676	-0.001	-0.001	0.000	0.000	0.000	0.000
60	H	89	LYS	1	0.940	0.988	42.900	0.005	0.005	0.000	0.000	0.000	0.000
61	H	90	SER	0	-0.019	-0.018	41.757	0.004	0.004	0.000	0.000	0.000	0.000
62	H	91	VAL	0	0.002	0.013	36.188	-0.002	-0.002	0.000	0.000	0.000	0.000
63	H	92	THR	0	-0.029	-0.014	37.521	0.004	0.004	0.000	0.000	0.000	0.000
64	H	93	PHE	0	0.033	0.008	31.515	-0.003	-0.003	0.000	0.000	0.000	0.000
65	H	94	THR	0	-0.013	-0.024	33.282	0.006	0.006	0.000	0.000	0.000	0.000
66	H	95	LEU	0	-0.033	-0.005	29.492	-0.004	-0.004	0.000	0.000	0.000	0.000
67	H	96	ARG	1	0.959	0.993	23.069	-0.084	-0.084	0.000	0.000	0.000	0.000
68	H	97	LYS	1	0.794	0.902	27.820	-0.106	-0.106	0.000	0.000	0.000	0.000
69	H	98	GLY	0	0.004	-0.001	25.427	-0.001	-0.001	0.000	0.000	0.000	0.000
70	H	99	VAL	0	-0.045	-0.010	21.563	0.020	0.020	0.000	0.000	0.000	0.000
71	H	100	LYS	1	0.845	0.911	20.497	-0.322	-0.322	0.000	0.000	0.000	0.000
72	H	101	PHE	0	0.016	0.005	20.610	-0.006	-0.006	0.000	0.000	0.000	0.000
73	H	102	HIS	0	-0.028	-0.017	15.164	0.028	0.028	0.000	0.000	0.000	0.000
74	H	103	THR	0	0.036	0.022	17.962	-0.037	-0.037	0.000	0.000	0.000	0.000
75	H	104	THR	0	-0.007	-0.015	16.901	0.063	0.063	0.000	0.000	0.000	0.000
76	H	105	ALA	0	-0.039	-0.027	17.579	0.000	0.000	0.000	0.000	0.000	0.000
77	H	106	TYR	0	-0.039	-0.041	18.189	-0.010	-0.010	0.000	0.000	0.000	0.000
78	H	107	PHE	0	0.026	0.014	21.712	-0.031	-0.031	0.000	0.000	0.000	0.000
79	H	108	THR	0	-0.016	-0.017	21.626	0.042	0.042	0.000	0.000	0.000	0.000
80	H	109	PRO	0	-0.051	0.010	22.384	-0.018	-0.018	0.000	0.000	0.000	0.000
81	H	110	THR	0	-0.014	-0.035	25.332	0.011	0.011	0.000	0.000	0.000	0.000
82	H	111	ARG	1	0.698	0.819	27.593	-0.115	-0.115	0.000	0.000	0.000	0.000
83	H	112	GLU	-1	-0.794	-0.897	25.766	0.148	0.148	0.000	0.000	0.000	0.000
84	H	113	PHE	0	0.006	0.003	24.881	-0.013	-0.013	0.000	0.000	0.000	0.000
85	H	114	ASN	0	-0.045	-0.050	26.770	-0.002	-0.002	0.000	0.000	0.000	0.000
86	H	115	ALA	0	0.025	0.005	30.271	-0.004	-0.004	0.000	0.000	0.000	0.000
87	H	116	ASP	-1	-0.805	-0.889	32.848	0.056	0.056	0.000	0.000	0.000	0.000
88	H	117	ASP	-1	-0.700	-0.828	27.777	0.091	0.091	0.000	0.000	0.000	0.000
89	H	118	VAL	0	0.004	0.024	29.068	-0.006	-0.006	0.000	0.000	0.000	0.000
90	H	119	ILE	0	0.018	0.009	30.729	-0.006	-0.006	0.000	0.000	0.000	0.000
91	H	120	PHE	0	-0.017	0.010	28.963	-0.005	-0.005	0.000	0.000	0.000	0.000
92	H	121	THR	0	0.019	-0.004	27.015	-0.003	-0.003	0.000	0.000	0.000	0.000
93	H	122	PHE	0	0.043	0.004	27.937	-0.007	-0.007	0.000	0.000	0.000	0.000
94	H	123	SER	0	-0.016	-0.025	32.353	-0.004	-0.004	0.000	0.000	0.000	0.000
95	H	124	ARG	1	0.762	0.871	28.099	-0.015	-0.015	0.000	0.000	0.000	0.000
96	H	125	LEU	0	0.000	0.001	30.344	-0.003	-0.003	0.000	0.000	0.000	0.000
97	H	126	PHE	0	-0.015	-0.007	34.320	-0.003	-0.003	0.000	0.000	0.000	0.000
98	H	127	ASP	-1	-0.858	-0.912	37.881	0.014	0.014	0.000	0.000	0.000	0.000
99	H	128	VAL	0	0.021	0.009	39.169	0.003	0.003	0.000	0.000	0.000	0.000
100	H	129	TYR	0	-0.026	-0.009	41.567	0.002	0.002	0.000	0.000	0.000	0.000
101	H	130	ASN	0	-0.028	-0.014	33.905	0.006	0.006	0.000	0.000	0.000	0.000
102	H	131	PRO	0	-0.018	-0.018	35.273	-0.002	-0.002	0.000	0.000	0.000	0.000
103	H	132	TYR	0	-0.011	-0.035	29.834	0.003	0.003	0.000	0.000	0.000	0.000
104	H	133	HIS	0	-0.033	0.000	33.674	-0.004	-0.004	0.000	0.000	0.000	0.000
105	H	134	PHE	0	0.006	0.012	35.974	-0.005	-0.005	0.000	0.000	0.000	0.000
106	H	135	VAL	0	-0.005	0.026	31.577	0.001	0.001	0.000	0.000	0.000	0.000
107	H	136	GLY	0	-0.026	-0.027	31.280	0.000	0.000	0.000	0.000	0.000	0.000
108	H	137	ASP	-1	-0.865	-0.952	32.791	-0.026	-0.026	0.000	0.000	0.000	0.000
109	H	138	ALA	0	-0.046	-0.012	34.688	-0.002	-0.002	0.000	0.000	0.000	0.000
110	H	139	ASN	0	-0.030	0.004	33.568	-0.004	-0.004	0.000	0.000	0.000	0.000
111	H	140	TYR	0	0.004	-0.047	30.717	0.002	0.002	0.000	0.000	0.000	0.000
112	H	141	PRO	0	0.013	0.016	29.894	-0.003	-0.003	0.000	0.000	0.000	0.000
113	H	142	TYR	0	-0.005	-0.015	29.060	-0.005	-0.005	0.000	0.000	0.000	0.000
114	H	143	PHE	0	0.044	0.002	28.336	0.001	0.001	0.000	0.000	0.000	0.000
115	H	144	GLN	0	-0.003	0.003	33.057	0.001	0.001	0.000	0.000	0.000	0.000
116	H	145	SER	0	-0.108	-0.056	33.627	-0.002	-0.002	0.000	0.000	0.000	0.000
117	H	146	VAL	0	-0.011	-0.004	33.227	-0.002	-0.002	0.000	0.000	0.000	0.000
118	H	147	GLY	0	0.047	0.032	36.318	0.002	0.002	0.000	0.000	0.000	0.000
119	H	148	ILE	0	-0.008	-0.015	33.608	0.005	0.005	0.000	0.000	0.000	0.000
120	H	149	ASP	-1	-0.859	-0.928	36.435	-0.021	-0.021	0.000	0.000	0.000	0.000
121	H	150	GLN	0	-0.042	-0.037	37.740	0.005	0.005	0.000	0.000	0.000	0.000
122	H	151	LEU	0	-0.012	0.025	37.999	0.002	0.002	0.000	0.000	0.000	0.000
123	H	152	ILE	0	-0.045	-0.026	36.616	0.003	0.003	0.000	0.000	0.000	0.000
124	H	153	ARG	1	0.854	0.930	40.134	-0.003	-0.003	0.000	0.000	0.000	0.000
125	H	154	LYS	1	0.827	0.872	40.986	-0.009	-0.009	0.000	0.000	0.000	0.000
126	H	155	ILE	0	0.009	0.018	34.659	-0.002	-0.002	0.000	0.000	0.000	0.000
127	H	156	VAL	0	-0.045	-0.013	38.597	0.003	0.003	0.000	0.000	0.000	0.000
128	H	157	ARG	1	0.818	0.870	35.934	-0.060	-0.060	0.000	0.000	0.000	0.000
129	H	158	VAL	0	-0.029	-0.013	38.436	-0.002	-0.002	0.000	0.000	0.000	0.000
130	H	159	SER	0	-0.009	-0.008	37.220	0.003	0.003	0.000	0.000	0.000	0.000
131	H	160	ASP	-1	-0.744	-0.844	33.766	0.071	0.071	0.000	0.000	0.000	0.000
132	H	161	HIS	0	0.049	0.021	29.587	0.007	0.007	0.000	0.000	0.000	0.000
133	H	162	GLN	0	-0.054	-0.025	33.335	-0.004	-0.004	0.000	0.000	0.000	0.000
134	H	163	VAL	0	0.038	0.022	32.836	0.002	0.002	0.000	0.000	0.000	0.000
135	H	164	ARG	1	0.849	0.915	36.048	-0.018	-0.018	0.000	0.000	0.000	0.000
136	H	165	PHE	0	0.056	0.031	32.182	0.002	0.002	0.000	0.000	0.000	0.000
137	H	166	GLU	-1	-0.798	-0.873	38.211	0.009	0.009	0.000	0.000	0.000	0.000
138	H	167	LEU	0	0.014	0.012	38.894	0.000	0.000	0.000	0.000	0.000	0.000
139	H	168	PHE	0	-0.019	-0.013	42.714	0.002	0.002	0.000	0.000	0.000	0.000
140	H	169	ASN	0	-0.048	-0.035	43.613	0.002	0.002	0.000	0.000	0.000	0.000
141	H	170	ALA	0	-0.001	0.004	43.570	0.000	0.000	0.000	0.000	0.000	0.000
142	H	171	GLU	-1	-0.789	-0.865	38.807	-0.039	-0.039	0.000	0.000	0.000	0.000
143	H	172	SER	0	0.047	0.029	39.473	0.002	0.002	0.000	0.000	0.000	0.000
144	H	173	SER	0	-0.046	-0.047	35.747	-0.002	-0.002	0.000	0.000	0.000	0.000
145	H	174	PHE	0	0.007	0.001	34.724	-0.002	-0.002	0.000	0.000	0.000	0.000
146	H	175	LEU	0	0.004	-0.009	33.135	0.001	0.001	0.000	0.000	0.000	0.000
147	H	176	ALA	0	0.052	0.021	31.184	-0.002	-0.002	0.000	0.000	0.000	0.000
148	H	177	ASN	0	0.047	0.024	29.983	-0.010	-0.010	0.000	0.000	0.000	0.000
149	H	178	MET	0	-0.042	-0.006	29.354	-0.002	-0.002	0.000	0.000	0.000	0.000
150	H	179	ALA	0	0.008	0.023	26.611	0.005	0.005	0.000	0.000	0.000	0.000
151	H	180	THR	0	-0.031	-0.010	25.423	-0.015	-0.015	0.000	0.000	0.000	0.000
152	H	181	ASP	-1	-0.831	-0.912	21.433	-0.154	-0.154	0.000	0.000	0.000	0.000
153	H	182	PHE	0	0.012	-0.002	22.452	0.003	0.003	0.000	0.000	0.000	0.000
154	H	183	ALA	0	-0.054	0.002	25.206	0.015	0.015	0.000	0.000	0.000	0.000
155	H	184	VAL	0	-0.020	-0.014	20.878	0.006	0.006	0.000	0.000	0.000	0.000
156	H	185	VAL	0	-0.023	-0.010	23.007	0.003	0.003	0.000	0.000	0.000	0.000
157	H	186	LEU	0	-0.003	0.002	22.884	0.012	0.012	0.000	0.000	0.000	0.000
158	H	187	SER	0	-0.010	0.007	24.101	-0.002	-0.002	0.000	0.000	0.000	0.000
159	H	188	LYS	1	0.920	0.938	25.862	-0.066	-0.066	0.000	0.000	0.000	0.000
160	H	189	GLU	-1	-0.849	-0.905	27.612	0.148	0.148	0.000	0.000	0.000	0.000
161	H	190	TYR	0	0.010	-0.017	23.158	0.000	0.000	0.000	0.000	0.000	0.000
162	H	191	ALA	0	0.027	0.030	27.166	-0.003	-0.003	0.000	0.000	0.000	0.000
163	H	192	MET	0	-0.046	-0.023	29.489	-0.008	-0.008	0.000	0.000	0.000	0.000
164	H	193	ALA	0	0.006	0.012	29.176	-0.003	-0.003	0.000	0.000	0.000	0.000
165	H	194	LEU	0	0.012	0.009	26.335	-0.002	-0.002	0.000	0.000	0.000	0.000
166	H	195	LYS	1	0.797	0.885	30.610	-0.049	-0.049	0.000	0.000	0.000	0.000
167	H	196	ALA	0	-0.040	-0.011	34.073	-0.005	-0.005	0.000	0.000	0.000	0.000
168	H	197	ASN	0	-0.041	-0.021	30.694	-0.003	-0.003	0.000	0.000	0.000	0.000
169	H	198	ASN	0	-0.090	-0.034	34.307	-0.007	-0.007	0.000	0.000	0.000	0.000
170	H	199	GLN	0	0.021	0.013	29.796	0.004	0.004	0.000	0.000	0.000	0.000
171	H	200	GLU	-1	-0.727	-0.860	29.732	0.054	0.054	0.000	0.000	0.000	0.000
172	H	201	ASN	0	-0.015	-0.015	29.426	0.003	0.003	0.000	0.000	0.000	0.000
173	H	202	LEU	0	-0.009	-0.006	25.639	-0.005	-0.005	0.000	0.000	0.000	0.000
174	H	203	PHE	0	0.010	0.014	24.550	0.008	0.008	0.000	0.000	0.000	0.000
175	H	204	ASP	-1	-0.789	-0.878	23.890	0.026	0.026	0.000	0.000	0.000	0.000
176	H	205	GLN	0	-0.070	-0.031	22.566	-0.014	-0.014	0.000	0.000	0.000	0.000
177	H	206	TYR	0	-0.039	-0.023	19.886	0.003	0.003	0.000	0.000	0.000	0.000
178	H	207	PRO	0	0.045	0.055	17.553	0.008	0.008	0.000	0.000	0.000	0.000
179	H	208	VAL	0	-0.004	0.006	19.279	0.038	0.038	0.000	0.000	0.000	0.000
180	H	209	GLY	0	0.024	0.011	18.705	-0.032	-0.032	0.000	0.000	0.000	0.000
181	H	210	THR	0	-0.017	-0.053	18.786	0.023	0.023	0.000	0.000	0.000	0.000
182	H	211	GLY	0	0.005	0.022	15.485	0.019	0.019	0.000	0.000	0.000	0.000
183	H	212	PRO	0	0.025	0.022	10.672	0.077	0.077	0.000	0.000	0.000	0.000
184	H	213	TYR	0	0.001	-0.021	5.985	0.119	0.119	0.000	0.000	0.000	0.000
185	H	214	ILE	0	-0.023	0.003	10.714	-0.115	-0.115	0.000	0.000	0.000	0.000
186	H	215	TYR	0	0.029	0.012	11.600	0.088	0.088	0.000	0.000	0.000	0.000
187	H	216	LYS	1	0.924	0.969	10.604	-0.733	-0.733	0.000	0.000	0.000	0.000
188	H	217	GLU	-1	-0.818	-0.889	12.649	0.236	0.236	0.000	0.000	0.000	0.000
189	H	218	TYR	0	0.036	0.017	13.447	-0.051	-0.051	0.000	0.000	0.000	0.000
190	H	219	ARG	1	0.789	0.888	15.972	-0.101	-0.101	0.000	0.000	0.000	0.000
191	H	220	ARG	1	0.955	0.964	17.490	0.019	0.019	0.000	0.000	0.000	0.000
192	H	221	ASP	-1	-0.858	-0.926	20.096	-0.094	-0.094	0.000	0.000	0.000	0.000
193	H	222	HIS	0	-0.003	0.012	14.371	-0.036	-0.036	0.000	0.000	0.000	0.000
194	H	223	LEU	0	-0.010	-0.004	11.081	-0.051	-0.051	0.000	0.000	0.000	0.000
195	H	224	VAL	0	0.039	0.010	12.205	0.075	0.075	0.000	0.000	0.000	0.000
196	H	225	ARG	1	0.788	0.899	7.374	-0.525	-0.525	0.000	0.000	0.000	0.000
197	H	226	PHE	0	0.006	0.001	8.143	0.009	0.009	0.000	0.000	0.000	0.000
198	H	227	TYR	0	-0.038	-0.024	7.151	0.238	0.238	0.000	0.000	0.000	0.000
199	H	228	LYS	1	0.847	0.920	7.043	-1.804	-1.804	0.000	0.000	0.000	0.000
200	H	229	ASN	0	-0.035	-0.021	8.513	0.010	0.010	0.000	0.000	0.000	0.000
201	H	230	ALA	0	-0.036	-0.029	12.191	-0.050	-0.050	0.000	0.000	0.000	0.000
202	H	231	ASP	-1	-0.781	-0.873	13.094	0.316	0.316	0.000	0.000	0.000	0.000
203	H	232	TYR	0	-0.107	-0.058	13.717	-0.082	-0.082	0.000	0.000	0.000	0.000
204	H	233	TRP	0	-0.040	-0.042	15.882	-0.021	-0.021	0.000	0.000	0.000	0.000
205	H	234	LYS	1	0.782	0.920	16.348	-0.033	-0.033	0.000	0.000	0.000	0.000
206	H	235	HIS	0	-0.009	-0.029	11.763	0.036	0.036	0.000	0.000	0.000	0.000
207	H	236	GLU	-1	-0.849	-0.908	11.374	0.777	0.777	0.000	0.000	0.000	0.000
208	H	237	VAL	0	0.004	0.006	7.537	-0.078	-0.078	0.000	0.000	0.000	0.000
209	H	238	ALA	0	-0.017	-0.004	7.730	0.334	0.334	0.000	0.000	0.000	0.000
210	H	239	LEU	0	-0.019	-0.008	2.715	-0.967	-0.533	0.482	-0.256	-0.660	-0.002
211	H	240	GLU	-1	-0.809	-0.914	3.784	2.599	2.813	0.006	-0.125	-0.095	-0.001
212	H	241	GLN	0	-0.041	-0.030	2.704	-2.373	-1.931	0.155	-0.261	-0.337	-0.001
213	H	242	LEU	0	-0.005	0.021	2.642	-1.761	-0.817	2.142	-1.678	-1.408	-0.015
214	H	243	VAL	0	-0.028	-0.032	4.600	0.606	0.670	-0.001	-0.004	-0.059	0.000
215	H	244	TYR	0	0.032	0.026	7.137	-0.324	-0.324	0.000	0.000	0.000	0.000
216	H	245	ASP	-1	-0.776	-0.860	10.677	-0.386	-0.386	0.000	0.000	0.000	0.000
217	H	246	ILE	0	-0.029	-0.012	12.362	-0.012	-0.012	0.000	0.000	0.000	0.000
218	H	247	THR	0	0.024	0.000	15.768	0.045	0.045	0.000	0.000	0.000	0.000
219	H	248	PRO	0	0.026	0.007	18.008	-0.013	-0.013	0.000	0.000	0.000	0.000
220	H	249	ASN	0	0.002	0.016	21.296	-0.015	-0.015	0.000	0.000	0.000	0.000
221	H	250	GLY	0	0.089	0.033	21.234	-0.026	-0.026	0.000	0.000	0.000	0.000
222	H	251	THR	0	0.007	-0.007	21.264	-0.031	-0.031	0.000	0.000	0.000	0.000
223	H	252	THR	0	-0.001	-0.003	19.110	-0.008	-0.008	0.000	0.000	0.000	0.000
224	H	253	ARG	1	0.801	0.899	17.027	0.346	0.346	0.000	0.000	0.000	0.000
225	H	254	ILE	0	0.031	0.016	16.914	-0.066	-0.066	0.000	0.000	0.000	0.000
226	H	255	ALA	0	-0.020	-0.009	18.933	-0.022	-0.022	0.000	0.000	0.000	0.000
227	H	256	LYS	1	0.861	0.907	13.989	0.498	0.498	0.000	0.000	0.000	0.000
228	H	257	ILE	0	-0.033	0.006	13.479	-0.100	-0.100	0.000	0.000	0.000	0.000
229	H	258	LEU	0	-0.023	-0.013	15.395	-0.026	-0.026	0.000	0.000	0.000	0.000
230	H	259	THR	0	-0.044	-0.063	15.774	-0.013	-0.013	0.000	0.000	0.000	0.000
231	H	260	LYS	1	0.840	0.932	10.911	0.723	0.723	0.000	0.000	0.000	0.000
232	H	261	GLU	-1	-0.859	-0.898	10.520	-0.693	-0.693	0.000	0.000	0.000	0.000
233	H	263	ASP	-1	-0.738	-0.846	5.991	-4.493	-4.493	0.000	0.000	0.000	0.000
234	H	264	VAL	0	0.017	0.001	9.200	0.207	0.207	0.000	0.000	0.000	0.000
235	H	265	THR	0	-0.009	-0.002	11.826	0.058	0.058	0.000	0.000	0.000	0.000
236	H	266	ALA	0	0.006	0.009	15.084	0.039	0.039	0.000	0.000	0.000	0.000
237	H	267	HIS	1	0.773	0.881	17.137	0.393	0.393	0.000	0.000	0.000	0.000
238	H	268	PRO	0	0.020	0.041	19.163	0.027	0.027	0.000	0.000	0.000	0.000
239	H	269	SER	0	-0.006	-0.030	21.962	0.023	0.023	0.000	0.000	0.000	0.000
240	H	270	SER	0	0.049	0.006	25.368	-0.015	-0.015	0.000	0.000	0.000	0.000
241	H	271	ALA	0	-0.027	-0.009	27.485	-0.001	-0.001	0.000	0.000	0.000	0.000
242	H	272	GLN	0	-0.007	0.003	23.761	-0.011	-0.011	0.000	0.000	0.000	0.000
243	H	273	LEU	0	0.060	0.026	21.099	-0.021	-0.021	0.000	0.000	0.000	0.000
244	H	274	SER	0	-0.032	-0.008	24.013	-0.006	-0.006	0.000	0.000	0.000	0.000
245	H	275	ILE	0	-0.051	-0.022	23.397	0.008	0.008	0.000	0.000	0.000	0.000
246	H	276	LEU	0	-0.005	-0.008	19.429	-0.007	-0.007	0.000	0.000	0.000	0.000
247	H	277	ALA	0	-0.026	-0.001	22.732	-0.015	-0.015	0.000	0.000	0.000	0.000
248	H	278	GLN	0	-0.063	-0.027	24.986	0.012	0.012	0.000	0.000	0.000	0.000
249	H	279	ARG	1	0.752	0.839	17.205	0.535	0.535	0.000	0.000	0.000	0.000
250	H	280	ASP	-1	-0.860	-0.919	20.250	-0.376	-0.376	0.000	0.000	0.000	0.000
251	H	281	ASP	-1	-0.795	-0.867	15.310	-0.637	-0.637	0.000	0.000	0.000	0.000
252	H	282	ILE	0	-0.059	-0.028	15.024	-0.122	-0.122	0.000	0.000	0.000	0.000
253	H	283	ASN	0	0.025	0.041	14.304	0.170	0.170	0.000	0.000	0.000	0.000
254	H	284	VAL	0	-0.010	-0.025	17.436	-0.023	-0.023	0.000	0.000	0.000	0.000
255	H	285	GLU	-1	-0.809	-0.881	16.450	-0.601	-0.601	0.000	0.000	0.000	0.000
256	H	286	ARG	1	0.913	0.922	20.942	0.239	0.239	0.000	0.000	0.000	0.000
257	H	287	GLU	-1	-0.780	-0.901	23.516	-0.215	-0.215	0.000	0.000	0.000	0.000
258	H	288	THR	0	-0.034	-0.019	25.591	0.006	0.006	0.000	0.000	0.000	0.000
259	H	289	ASN	0	-0.029	-0.005	26.297	0.010	0.010	0.000	0.000	0.000	0.000
260	H	290	LEU	0	0.006	0.012	27.778	0.012	0.012	0.000	0.000	0.000	0.000
261	H	291	ASN	0	-0.059	-0.039	29.616	0.014	0.014	0.000	0.000	0.000	0.000
262	H	292	ILE	0	0.013	0.020	32.586	0.000	0.000	0.000	0.000	0.000	0.000
263	H	293	GLY	0	0.013	0.016	36.059	0.003	0.003	0.000	0.000	0.000	0.000
264	H	294	TYR	0	-0.005	-0.012	37.883	0.002	0.002	0.000	0.000	0.000	0.000
265	H	295	TRP	0	0.005	-0.013	41.683	0.000	0.000	0.000	0.000	0.000	0.000
266	H	296	ALA	0	0.022	0.010	45.218	0.001	0.001	0.000	0.000	0.000	0.000
267	H	297	PHE	0	-0.004	-0.017	46.978	0.001	0.001	0.000	0.000	0.000	0.000
268	H	298	ASN	0	-0.022	-0.013	50.765	0.001	0.001	0.000	0.000	0.000	0.000
269	H	299	THR	0	-0.039	-0.059	52.047	0.001	0.001	0.000	0.000	0.000	0.000
270	H	300	GLU	-1	-0.863	-0.892	54.619	-0.039	-0.039	0.000	0.000	0.000	0.000
271	H	301	ARG	1	0.773	0.885	55.161	0.045	0.045	0.000	0.000	0.000	0.000
272	H	302	PRO	0	-0.015	0.026	58.122	-0.002	-0.002	0.000	0.000	0.000	0.000
273	H	303	PRO	0	-0.053	-0.040	59.137	0.000	0.000	0.000	0.000	0.000	0.000
274	H	304	PHE	0	0.026	-0.020	54.809	-0.001	-0.001	0.000	0.000	0.000	0.000
275	H	305	ASP	-1	-0.790	-0.884	56.087	-0.041	-0.041	0.000	0.000	0.000	0.000
276	H	306	ASN	0	-0.004	-0.002	58.274	-0.001	-0.001	0.000	0.000	0.000	0.000
277	H	307	LEU	0	0.031	0.024	54.916	-0.002	-0.002	0.000	0.000	0.000	0.000
278	H	308	LYS	1	0.899	0.941	56.946	0.038	0.038	0.000	0.000	0.000	0.000
279	H	309	VAL	0	0.001	0.010	57.161	-0.002	-0.002	0.000	0.000	0.000	0.000
280	H	310	ARG	1	0.843	0.920	53.044	0.047	0.047	0.000	0.000	0.000	0.000
281	H	311	GLN	0	0.056	0.020	53.064	-0.004	-0.004	0.000	0.000	0.000	0.000
282	H	312	ALA	0	-0.054	-0.021	54.409	-0.002	-0.002	0.000	0.000	0.000	0.000
283	H	313	LEU	0	-0.008	-0.009	53.370	-0.002	-0.002	0.000	0.000	0.000	0.000
284	H	314	VAL	0	0.021	0.013	48.989	-0.003	-0.003	0.000	0.000	0.000	0.000
285	H	315	HIS	1	0.807	0.896	50.631	0.059	0.059	0.000	0.000	0.000	0.000
286	H	316	ALA	0	0.014	0.002	52.992	-0.001	-0.001	0.000	0.000	0.000	0.000
287	H	317	ILE	0	-0.039	-0.009	46.790	-0.001	-0.001	0.000	0.000	0.000	0.000
288	H	318	ASP	-1	-0.834	-0.915	46.723	-0.091	-0.091	0.000	0.000	0.000	0.000
289	H	319	ILE	0	-0.007	-0.031	41.250	-0.004	-0.004	0.000	0.000	0.000	0.000
290	H	320	GLU	-1	-0.818	-0.903	41.983	-0.116	-0.116	0.000	0.000	0.000	0.000
291	H	321	LYS	1	0.853	0.931	41.994	0.092	0.092	0.000	0.000	0.000	0.000
292	H	322	ILE	0	0.045	0.016	40.210	-0.005	-0.005	0.000	0.000	0.000	0.000
293	H	323	MET	0	-0.032	-0.002	36.013	-0.006	-0.006	0.000	0.000	0.000	0.000
294	H	324	GLN	0	-0.002	-0.003	37.288	-0.006	-0.006	0.000	0.000	0.000	0.000
295	H	325	ALA	0	-0.022	-0.010	38.447	-0.005	-0.005	0.000	0.000	0.000	0.000
296	H	326	VAL	0	-0.033	-0.004	37.416	0.004	0.004	0.000	0.000	0.000	0.000
297	H	327	TYR	0	0.015	-0.031	33.768	-0.004	-0.004	0.000	0.000	0.000	0.000
298	H	328	TYR	0	-0.041	-0.003	33.274	-0.010	-0.010	0.000	0.000	0.000	0.000
299	H	329	GLY	0	0.034	0.025	32.864	-0.010	-0.010	0.000	0.000	0.000	0.000
300	H	330	ASN	0	-0.033	-0.029	28.689	-0.028	-0.028	0.000	0.000	0.000	0.000
301	H	331	GLY	0	0.024	0.006	30.425	-0.003	-0.003	0.000	0.000	0.000	0.000
302	H	332	LEU	0	-0.044	-0.013	32.711	-0.001	-0.001	0.000	0.000	0.000	0.000
303	H	333	ARG	1	0.931	0.949	34.615	0.102	0.102	0.000	0.000	0.000	0.000
304	H	334	ALA	0	-0.001	0.007	38.305	-0.002	-0.002	0.000	0.000	0.000	0.000
305	H	335	ARG	1	0.903	0.946	37.008	0.121	0.121	0.000	0.000	0.000	0.000
306	H	336	SER	0	0.027	-0.005	39.825	0.006	0.006	0.000	0.000	0.000	0.000
307	H	337	ILE	0	0.038	0.019	39.849	-0.004	-0.004	0.000	0.000	0.000	0.000
308	H	338	LEU	0	-0.017	0.009	36.617	-0.004	-0.004	0.000	0.000	0.000	0.000
309	H	339	PRO	0	-0.003	0.006	32.432	0.000	0.000	0.000	0.000	0.000	0.000
310	H	340	PRO	0	-0.046	-0.043	32.540	0.004	0.004	0.000	0.000	0.000	0.000
311	H	341	THR	0	-0.008	-0.008	28.405	0.007	0.007	0.000	0.000	0.000	0.000
312	H	342	SER	0	-0.003	0.008	30.723	0.001	0.001	0.000	0.000	0.000	0.000
313	H	343	TRP	0	0.023	-0.002	31.775	0.004	0.004	0.000	0.000	0.000	0.000
314	H	344	ALA	0	0.024	0.001	34.222	0.006	0.006	0.000	0.000	0.000	0.000
315	H	345	PHE	0	-0.057	-0.016	36.360	0.003	0.003	0.000	0.000	0.000	0.000
316	H	346	GLU	-1	-0.836	-0.913	38.160	-0.081	-0.081	0.000	0.000	0.000	0.000
317	H	347	PRO	0	-0.100	-0.049	40.501	-0.001	-0.001	0.000	0.000	0.000	0.000
318	H	348	GLN	0	0.038	0.010	42.490	0.008	0.008	0.000	0.000	0.000	0.000
319	H	349	LYS	1	0.946	0.962	45.428	0.064	0.064	0.000	0.000	0.000	0.000
320	H	350	ASN	0	-0.003	-0.003	48.030	0.000	0.000	0.000	0.000	0.000	0.000
321	H	351	MET	0	-0.021	-0.001	43.244	0.002	0.002	0.000	0.000	0.000	0.000
322	H	352	PRO	0	-0.035	-0.014	47.683	0.000	0.000	0.000	0.000	0.000	0.000
323	H	353	ILE	0	-0.003	0.006	48.699	-0.003	-0.003	0.000	0.000	0.000	0.000
324	H	354	PHE	0	-0.021	0.007	49.113	0.003	0.003	0.000	0.000	0.000	0.000
325	H	355	ASP	-1	-0.757	-0.884	51.041	-0.059	-0.059	0.000	0.000	0.000	0.000
326	H	356	PRO	0	0.005	-0.003	53.961	0.002	0.002	0.000	0.000	0.000	0.000
327	H	357	GLN	0	-0.053	-0.027	56.617	0.004	0.004	0.000	0.000	0.000	0.000
328	H	358	LEU	0	-0.010	-0.013	56.412	0.002	0.002	0.000	0.000	0.000	0.000
329	H	359	ALA	0	0.004	0.007	55.753	0.002	0.002	0.000	0.000	0.000	0.000
330	H	360	LYS	1	0.875	0.935	57.718	0.047	0.047	0.000	0.000	0.000	0.000
331	H	361	LYS	1	0.822	0.888	60.993	0.046	0.046	0.000	0.000	0.000	0.000
332	H	362	LEU	0	-0.003	-0.010	57.781	0.001	0.001	0.000	0.000	0.000	0.000
333	H	363	LEU	0	-0.041	-0.013	59.320	0.001	0.001	0.000	0.000	0.000	0.000
334	H	364	THR	0	0.007	-0.013	61.674	0.001	0.001	0.000	0.000	0.000	0.000
335	H	365	GLU	-1	-0.859	-0.897	64.362	-0.041	-0.041	0.000	0.000	0.000	0.000
336	H	366	ALA	0	-0.064	-0.036	62.716	0.001	0.001	0.000	0.000	0.000	0.000
337	H	367	GLY	0	0.010	0.019	64.759	0.001	0.001	0.000	0.000	0.000	0.000
338	H	368	TYR	0	0.039	0.001	63.209	-0.001	-0.001	0.000	0.000	0.000	0.000
339	H	369	GLU	-1	-0.781	-0.843	64.761	-0.039	-0.039	0.000	0.000	0.000	0.000
340	H	370	LYS	1	0.773	0.856	66.062	0.038	0.038	0.000	0.000	0.000	0.000
341	H	371	GLY	0	-0.014	0.008	62.088	0.000	0.000	0.000	0.000	0.000	0.000
342	H	372	PHE	0	0.001	-0.017	57.521	0.002	0.002	0.000	0.000	0.000	0.000
343	H	373	ASP	-1	-0.836	-0.910	59.374	-0.046	-0.046	0.000	0.000	0.000	0.000
344	H	374	MET	0	-0.025	0.006	52.831	0.001	0.001	0.000	0.000	0.000	0.000
345	H	375	SER	0	-0.040	-0.050	52.420	-0.001	-0.001	0.000	0.000	0.000	0.000
346	H	376	ILE	0	-0.014	0.006	47.211	0.000	0.000	0.000	0.000	0.000	0.000
347	H	377	TRP	0	-0.001	-0.011	47.071	0.000	0.000	0.000	0.000	0.000	0.000
348	H	378	ALA	0	0.007	-0.006	43.478	-0.003	-0.003	0.000	0.000	0.000	0.000
349	H	379	MET	0	-0.007	0.021	37.882	0.001	0.001	0.000	0.000	0.000	0.000
350	H	380	PRO	0	-0.006	0.005	39.352	-0.005	-0.005	0.000	0.000	0.000	0.000
351	H	381	VAL	0	-0.064	-0.033	34.707	-0.003	-0.003	0.000	0.000	0.000	0.000
352	H	382	SER	0	-0.017	-0.006	32.254	-0.004	-0.004	0.000	0.000	0.000	0.000
353	H	383	ARG	1	0.906	0.945	30.473	0.116	0.116	0.000	0.000	0.000	0.000
354	H	384	ILE	0	0.033	0.016	26.758	0.003	0.003	0.000	0.000	0.000	0.000
355	H	385	TYR	0	0.063	0.040	30.277	-0.003	-0.003	0.000	0.000	0.000	0.000
356	H	386	ASN	0	0.002	0.002	33.576	0.003	0.003	0.000	0.000	0.000	0.000
357	H	387	PRO	0	0.004	0.036	32.408	0.004	0.004	0.000	0.000	0.000	0.000
358	H	388	ASN	0	0.027	0.005	34.230	0.006	0.006	0.000	0.000	0.000	0.000
359	H	389	ALA	0	0.086	0.049	37.747	0.003	0.003	0.000	0.000	0.000	0.000
360	H	390	ARG	1	0.840	0.911	40.649	0.077	0.077	0.000	0.000	0.000	0.000
361	H	391	LYS	1	0.909	0.945	40.474	0.112	0.112	0.000	0.000	0.000	0.000
362	H	392	MET	0	-0.027	-0.008	39.311	0.003	0.003	0.000	0.000	0.000	0.000
363	H	393	ALA	0	0.065	0.024	43.191	0.003	0.003	0.000	0.000	0.000	0.000
364	H	394	GLU	-1	-0.857	-0.913	45.405	-0.077	-0.077	0.000	0.000	0.000	0.000
365	H	395	LEU	0	-0.066	-0.029	43.041	0.002	0.002	0.000	0.000	0.000	0.000
366	H	396	MET	0	0.037	0.017	46.173	0.001	0.001	0.000	0.000	0.000	0.000
367	H	397	GLN	0	-0.045	-0.030	48.976	0.002	0.002	0.000	0.000	0.000	0.000
368	H	398	SER	0	-0.053	-0.022	50.740	0.004	0.004	0.000	0.000	0.000	0.000
369	H	399	ASP	-1	-0.814	-0.901	49.262	-0.074	-0.074	0.000	0.000	0.000	0.000
370	H	400	LEU	0	0.006	0.002	51.510	0.003	0.003	0.000	0.000	0.000	0.000
371	H	401	ARG	1	0.900	0.971	54.699	0.057	0.057	0.000	0.000	0.000	0.000
372	H	402	LYS	1	0.823	0.909	51.896	0.072	0.072	0.000	0.000	0.000	0.000
373	H	403	ILE	0	-0.020	0.006	56.518	0.002	0.002	0.000	0.000	0.000	0.000
374	H	404	GLY	0	-0.020	-0.007	59.344	0.002	0.002	0.000	0.000	0.000	0.000
375	H	405	VAL	0	-0.028	-0.015	56.145	0.002	0.002	0.000	0.000	0.000	0.000
376	H	406	ASN	0	-0.043	-0.027	56.914	-0.004	-0.004	0.000	0.000	0.000	0.000
377	H	407	VAL	0	0.036	0.028	51.006	0.001	0.001	0.000	0.000	0.000	0.000
378	H	408	ASN	0	0.011	0.010	54.030	-0.001	-0.001	0.000	0.000	0.000	0.000
379	H	409	ILE	0	-0.002	-0.006	47.449	-0.001	-0.001	0.000	0.000	0.000	0.000
380	H	410	VAL	0	-0.043	-0.004	49.198	0.002	0.002	0.000	0.000	0.000	0.000
381	H	411	GLU	-1	-0.821	-0.906	43.035	-0.079	-0.079	0.000	0.000	0.000	0.000
382	H	412	TYR	0	-0.020	-0.016	44.902	0.004	0.004	0.000	0.000	0.000	0.000
383	H	413	GLU	-1	-0.709	-0.834	40.979	-0.062	-0.062	0.000	0.000	0.000	0.000
384	H	414	TRP	0	0.054	0.015	36.327	-0.001	-0.001	0.000	0.000	0.000	0.000
385	H	415	ASN	0	-0.015	-0.031	38.727	0.000	0.000	0.000	0.000	0.000	0.000
386	H	416	THR	0	-0.023	-0.030	41.848	0.003	0.003	0.000	0.000	0.000	0.000
387	H	417	PHE	0	-0.066	-0.044	42.409	0.002	0.002	0.000	0.000	0.000	0.000
388	H	418	ILE	0	0.021	0.008	39.783	0.001	0.001	0.000	0.000	0.000	0.000
389	H	419	GLN	0	-0.030	-0.025	43.274	0.001	0.001	0.000	0.000	0.000	0.000
390	H	420	ARG	1	0.886	0.953	46.158	0.046	0.046	0.000	0.000	0.000	0.000
391	H	421	ILE	0	-0.022	0.001	44.736	0.001	0.001	0.000	0.000	0.000	0.000
392	H	422	GLY	0	0.031	0.024	46.450	0.001	0.001	0.000	0.000	0.000	0.000
393	H	423	GLU	-1	-0.836	-0.895	47.353	-0.037	-0.037	0.000	0.000	0.000	0.000
394	H	424	HIS	0	-0.006	0.008	49.490	0.003	0.003	0.000	0.000	0.000	0.000
395	H	425	ARG	1	0.847	0.886	51.366	0.040	0.040	0.000	0.000	0.000	0.000
396	H	426	HIS	0	-0.030	-0.011	48.626	0.002	0.002	0.000	0.000	0.000	0.000
397	H	427	ASP	-1	-0.765	-0.828	51.762	-0.045	-0.045	0.000	0.000	0.000	0.000
398	H	428	SER	0	-0.006	-0.015	49.971	-0.001	-0.001	0.000	0.000	0.000	0.000
399	H	429	VAL	0	-0.013	-0.008	44.238	0.000	0.000	0.000	0.000	0.000	0.000
400	H	430	LEU	0	-0.023	-0.006	42.580	-0.002	-0.002	0.000	0.000	0.000	0.000
401	H	431	LEU	0	-0.006	-0.022	39.045	-0.001	-0.001	0.000	0.000	0.000	0.000
402	H	432	GLY	0	0.026	-0.022	37.085	-0.005	-0.005	0.000	0.000	0.000	0.000
403	H	433	TRP	0	-0.038	-0.004	35.240	0.004	0.004	0.000	0.000	0.000	0.000
404	H	434	ALA	0	0.003	-0.029	30.081	-0.009	-0.009	0.000	0.000	0.000	0.000
405	H	435	ALA	0	0.004	0.028	31.175	0.005	0.005	0.000	0.000	0.000	0.000
406	H	436	ASP	-1	-0.801	-0.898	30.007	-0.090	-0.090	0.000	0.000	0.000	0.000
407	H	437	THR	0	-0.079	-0.051	29.423	0.000	0.000	0.000	0.000	0.000	0.000
408	H	438	PRO	0	-0.003	-0.003	27.855	-0.001	-0.001	0.000	0.000	0.000	0.000
409	H	439	ASP	-1	-0.763	-0.864	30.362	-0.067	-0.067	0.000	0.000	0.000	0.000
410	H	440	PRO	0	0.025	0.001	34.008	-0.001	-0.001	0.000	0.000	0.000	0.000
411	H	441	ASP	-1	-0.803	-0.882	36.331	-0.058	-0.058	0.000	0.000	0.000	0.000
412	H	442	ASN	0	-0.033	-0.034	34.442	-0.003	-0.003	0.000	0.000	0.000	0.000
413	H	443	PHE	0	-0.005	-0.011	32.793	-0.004	-0.004	0.000	0.000	0.000	0.000
414	H	444	PHE	0	-0.032	-0.015	37.973	0.001	0.001	0.000	0.000	0.000	0.000
415	H	445	SER	0	0.033	-0.007	41.155	0.003	0.003	0.000	0.000	0.000	0.000
416	H	446	PRO	0	-0.045	-0.010	37.684	0.004	0.004	0.000	0.000	0.000	0.000
417	H	447	LEU	0	-0.047	-0.020	39.061	0.000	0.000	0.000	0.000	0.000	0.000
418	H	448	LEU	0	-0.013	-0.030	42.119	0.000	0.000	0.000	0.000	0.000	0.000
419	H	449	SER	0	0.022	0.021	44.910	0.003	0.003	0.000	0.000	0.000	0.000
420	H	450	CYS	0	-0.011	-0.016	47.195	0.000	0.000	0.000	0.000	0.000	0.000
421	H	451	THR	0	0.021	0.007	46.535	0.000	0.000	0.000	0.000	0.000	0.000
422	H	452	ALA	0	0.045	0.034	44.214	0.001	0.001	0.000	0.000	0.000	0.000
423	H	453	THR	0	-0.049	-0.024	45.824	-0.002	-0.002	0.000	0.000	0.000	0.000
424	H	454	PHE	0	-0.028	-0.023	49.061	0.001	0.001	0.000	0.000	0.000	0.000
425	H	455	SER	0	-0.059	-0.029	44.724	0.002	0.002	0.000	0.000	0.000	0.000
426	H	456	GLY	0	-0.033	0.001	45.199	-0.001	-0.001	0.000	0.000	0.000	0.000
427	H	457	LYS	1	0.874	0.940	37.341	0.064	0.064	0.000	0.000	0.000	0.000
428	H	458	ASN	0	0.007	0.017	43.208	-0.006	-0.006	0.000	0.000	0.000	0.000
429	H	459	PRO	0	-0.015	-0.006	43.029	0.002	0.002	0.000	0.000	0.000	0.000
430	H	460	ALA	0	-0.006	-0.012	45.741	0.000	0.000	0.000	0.000	0.000	0.000
431	H	461	ASN	0	-0.043	-0.016	48.825	0.002	0.002	0.000	0.000	0.000	0.000
432	H	462	TRP	0	0.050	0.036	48.215	0.002	0.002	0.000	0.000	0.000	0.000
433	H	464	ASN	0	0.041	0.010	51.374	0.003	0.003	0.000	0.000	0.000	0.000
434	H	465	PRO	0	0.052	-0.001	51.838	-0.001	-0.001	0.000	0.000	0.000	0.000
435	H	466	GLU	-1	-0.941	-0.959	53.092	-0.041	-0.041	0.000	0.000	0.000	0.000
436	H	467	PHE	0	0.020	0.002	44.601	-0.001	-0.001	0.000	0.000	0.000	0.000
437	H	468	ASP	-1	-0.751	-0.891	48.174	-0.044	-0.044	0.000	0.000	0.000	0.000
438	H	469	LEU	0	-0.033	0.007	48.623	0.001	0.001	0.000	0.000	0.000	0.000
439	H	470	LEU	0	-0.038	-0.022	47.723	0.001	0.001	0.000	0.000	0.000	0.000
440	H	471	LEU	0	0.025	0.010	42.933	-0.001	-0.001	0.000	0.000	0.000	0.000
441	H	472	THR	0	-0.037	-0.028	44.813	0.001	0.001	0.000	0.000	0.000	0.000
442	H	473	LYS	1	0.922	0.961	46.588	0.038	0.038	0.000	0.000	0.000	0.000
443	H	474	ALA	0	-0.020	-0.003	42.582	0.000	0.000	0.000	0.000	0.000	0.000
444	H	475	LEU	0	-0.052	-0.034	40.227	0.000	0.000	0.000	0.000	0.000	0.000
445	H	476	ASP	-1	-0.966	-0.974	42.679	-0.028	-0.028	0.000	0.000	0.000	0.000
446	H	477	THR	0	-0.045	-0.013	43.405	0.002	0.002	0.000	0.000	0.000	0.000
447	H	478	THR	0	0.039	0.000	40.834	-0.002	-0.002	0.000	0.000	0.000	0.000
448	H	479	ASP	-1	-0.834	-0.898	39.828	-0.053	-0.053	0.000	0.000	0.000	0.000
449	H	480	LEU	0	0.077	0.021	34.768	-0.001	-0.001	0.000	0.000	0.000	0.000
450	H	481	ASN	0	-0.077	-0.059	38.915	-0.009	-0.009	0.000	0.000	0.000	0.000
451	H	482	LEU	0	-0.003	-0.001	41.136	-0.001	-0.001	0.000	0.000	0.000	0.000
452	H	483	ARG	1	0.810	0.920	37.839	0.054	0.054	0.000	0.000	0.000	0.000
453	H	484	LYS	1	0.856	0.946	37.339	0.076	0.076	0.000	0.000	0.000	0.000
454	H	485	GLN	0	0.063	0.043	42.031	0.000	0.000	0.000	0.000	0.000	0.000
455	H	486	TYR	0	-0.021	-0.011	45.123	0.002	0.002	0.000	0.000	0.000	0.000
456	H	487	TYR	0	0.039	0.001	38.528	0.001	0.001	0.000	0.000	0.000	0.000
457	H	488	ASP	-1	-0.918	-0.955	42.785	-0.073	-0.073	0.000	0.000	0.000	0.000
458	H	489	ALA	0	-0.010	-0.005	44.736	0.000	0.000	0.000	0.000	0.000	0.000
459	H	490	ALA	0	0.013	0.009	44.594	0.001	0.001	0.000	0.000	0.000	0.000
460	H	491	GLN	0	0.016	0.000	40.977	-0.006	-0.006	0.000	0.000	0.000	0.000
461	H	492	SER	0	0.025	0.013	44.835	-0.001	-0.001	0.000	0.000	0.000	0.000
462	H	493	MET	0	-0.017	0.006	48.218	0.000	0.000	0.000	0.000	0.000	0.000
463	H	494	ILE	0	-0.023	-0.005	44.719	0.001	0.001	0.000	0.000	0.000	0.000
464	H	495	ILE	0	-0.052	-0.036	44.590	0.000	0.000	0.000	0.000	0.000	0.000
465	H	496	GLU	-1	-0.940	-0.939	48.535	-0.049	-0.049	0.000	0.000	0.000	0.000
466	H	497	GLN	0	-0.041	-0.048	51.491	0.002	0.002	0.000	0.000	0.000	0.000
467	H	498	LEU	0	-0.062	-0.015	48.879	0.001	0.001	0.000	0.000	0.000	0.000
468	H	499	PRO	0	0.032	0.031	47.800	0.000	0.000	0.000	0.000	0.000	0.000
469	H	500	LEU	0	0.020	-0.014	43.029	-0.001	-0.001	0.000	0.000	0.000	0.000
470	H	501	TYR	0	0.013	0.010	45.968	0.000	0.000	0.000	0.000	0.000	0.000
471	H	502	PRO	0	0.006	-0.011	40.925	-0.003	-0.003	0.000	0.000	0.000	0.000
472	H	503	ILE	0	-0.011	0.005	39.776	0.000	0.000	0.000	0.000	0.000	0.000
473	H	504	ALA	0	0.000	-0.020	36.422	-0.002	-0.002	0.000	0.000	0.000	0.000
474	H	505	HIS	0	-0.007	0.005	32.948	0.005	0.005	0.000	0.000	0.000	0.000
475	H	506	GLY	0	0.007	0.005	31.043	-0.006	-0.006	0.000	0.000	0.000	0.000
476	H	507	MET	0	-0.081	-0.026	27.492	-0.002	-0.002	0.000	0.000	0.000	0.000
477	H	508	ARG	1	0.790	0.895	21.922	0.267	0.267	0.000	0.000	0.000	0.000
478	H	509	PHE	0	0.016	-0.008	22.189	0.008	0.008	0.000	0.000	0.000	0.000
479	H	510	GLN	0	-0.060	-0.056	15.171	-0.004	-0.004	0.000	0.000	0.000	0.000
480	H	511	ALA	0	0.004	0.008	16.852	0.045	0.045	0.000	0.000	0.000	0.000
481	H	512	SER	0	0.006	-0.013	12.622	-0.056	-0.056	0.000	0.000	0.000	0.000
482	H	513	SER	0	0.032	0.002	10.376	0.215	0.215	0.000	0.000	0.000	0.000
483	H	514	ALA	0	-0.008	-0.010	12.509	-0.006	-0.006	0.000	0.000	0.000	0.000
484	H	515	ASP	-1	-0.915	-0.935	8.616	-1.320	-1.320	0.000	0.000	0.000	0.000
485	H	516	VAL	0	-0.089	-0.046	8.056	-0.308	-0.308	0.000	0.000	0.000	0.000
486	H	517	GLU	-1	-0.790	-0.856	9.668	-0.314	-0.314	0.000	0.000	0.000	0.000
487	H	518	GLY	0	0.016	-0.004	10.656	-0.124	-0.124	0.000	0.000	0.000	0.000
488	H	519	ILE	0	-0.029	-0.023	9.897	0.021	0.021	0.000	0.000	0.000	0.000
489	H	520	THR	0	-0.020	0.000	13.245	0.014	0.014	0.000	0.000	0.000	0.000
490	H	521	LEU	0	-0.027	-0.005	16.985	0.046	0.046	0.000	0.000	0.000	0.000
491	H	522	GLY	0	0.056	0.030	19.169	0.027	0.027	0.000	0.000	0.000	0.000
492	H	523	PRO	0	0.011	0.018	22.199	-0.008	-0.008	0.000	0.000	0.000	0.000
493	H	524	PHE	0	0.014	-0.007	24.132	0.012	0.012	0.000	0.000	0.000	0.000
494	H	525	GLY	0	0.051	0.046	22.353	-0.018	-0.018	0.000	0.000	0.000	0.000
495	H	526	ALA	0	-0.032	-0.020	19.007	-0.022	-0.022	0.000	0.000	0.000	0.000
496	H	527	ILE	0	-0.001	-0.005	14.087	0.006	0.006	0.000	0.000	0.000	0.000
497	H	528	SER	0	-0.020	-0.011	14.209	0.042	0.042	0.000	0.000	0.000	0.000
498	H	529	LEU	0	0.044	0.015	8.220	-0.110	-0.110	0.000	0.000	0.000	0.000
499	H	530	ALA	0	-0.018	-0.001	9.399	-0.011	-0.011	0.000	0.000	0.000	0.000
500	H	531	ASN	0	-0.016	-0.010	11.511	0.159	0.159	0.000	0.000	0.000	0.000
501	H	532	ALA	0	-0.001	0.023	7.800	-0.014	-0.014	0.000	0.000	0.000	0.000
502	H	533	ARG	1	0.832	0.871	7.036	0.606	0.606	0.000	0.000	0.000	0.000
503	H	534	LYS	1	0.865	0.935	4.198	5.507	5.710	-0.001	-0.043	-0.159	0.000

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