FMO DATABASE

FMODB ID: NN6LQ

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	503
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10394766.152071
FMO2-HF: Nuclear repulsion	10194116.413728
FMO2-HF: Total energy	-200649.738343
FMO2-MP2: Total energy	-201240.173038

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.
-4.987	-0.712	4.183	-4.426	-4.033	-0.02

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 : 0.004 / q_NPA : 0.004

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	H	32	VAL	0	0.000	-0.004	3.778	0.668	2.382	-0.018	-0.901	-0.795	0.004
4	H	33	TYR	0	0.061	0.025	6.722	0.184	0.184	0.000	0.000	0.000	0.000
5	H	34	CYS	0	-0.084	-0.051	9.746	0.113	0.113	0.000	0.000	0.000	0.000
6	H	35	ALA	0	0.043	0.016	13.106	0.055	0.055	0.000	0.000	0.000	0.000
7	H	36	GLU	-1	-0.894	-0.963	15.164	-0.305	-0.305	0.000	0.000	0.000	0.000
8	H	37	ALA	0	-0.034	-0.030	18.334	0.037	0.037	0.000	0.000	0.000	0.000
9	H	38	ASN	0	0.045	0.024	18.234	-0.022	-0.022	0.000	0.000	0.000	0.000
10	H	39	PRO	0	0.001	0.022	17.056	-0.010	-0.010	0.000	0.000	0.000	0.000
11	H	40	VAL	0	-0.010	-0.024	19.745	0.022	0.022	0.000	0.000	0.000	0.000
12	H	41	SER	0	-0.005	-0.004	21.948	0.022	0.022	0.000	0.000	0.000	0.000
13	H	42	PHE	0	0.031	0.000	15.395	-0.017	-0.017	0.000	0.000	0.000	0.000
14	H	43	ASN	0	-0.035	-0.022	20.161	0.001	0.001	0.000	0.000	0.000	0.000
15	H	44	PRO	0	0.021	-0.003	20.707	-0.009	-0.009	0.000	0.000	0.000	0.000
16	H	45	GLN	0	-0.005	-0.006	23.280	-0.003	-0.003	0.000	0.000	0.000	0.000
17	H	46	VAL	0	0.017	0.021	25.933	-0.003	-0.003	0.000	0.000	0.000	0.000
18	H	47	THR	0	-0.032	-0.014	23.857	-0.007	-0.007	0.000	0.000	0.000	0.000
19	H	48	THR	0	0.051	0.023	26.002	-0.004	-0.004	0.000	0.000	0.000	0.000
20	H	49	THR	0	-0.032	-0.019	23.343	-0.012	-0.012	0.000	0.000	0.000	0.000
21	H	50	GLY	0	0.044	0.020	22.972	-0.006	-0.006	0.000	0.000	0.000	0.000
22	H	51	SER	0	0.049	0.019	19.867	-0.004	-0.004	0.000	0.000	0.000	0.000
23	H	52	THR	0	-0.001	0.005	18.562	-0.010	-0.010	0.000	0.000	0.000	0.000
24	H	53	ILE	0	-0.019	-0.007	18.416	-0.004	-0.004	0.000	0.000	0.000	0.000
25	H	54	ASP	-1	-0.817	-0.926	16.511	-0.341	-0.341	0.000	0.000	0.000	0.000
26	H	55	ILE	0	-0.053	-0.018	13.295	-0.050	-0.050	0.000	0.000	0.000	0.000
27	H	56	ILE	0	-0.011	-0.012	13.773	0.007	0.007	0.000	0.000	0.000	0.000
28	H	57	ALA	0	0.003	0.013	16.151	0.030	0.030	0.000	0.000	0.000	0.000
29	H	58	ASN	0	-0.029	-0.031	15.400	0.065	0.065	0.000	0.000	0.000	0.000
30	H	59	GLN	0	0.001	0.028	10.678	-0.047	-0.047	0.000	0.000	0.000	0.000
31	H	60	LEU	0	0.022	-0.001	13.015	0.075	0.075	0.000	0.000	0.000	0.000
32	H	61	TYR	0	-0.082	-0.041	15.116	0.057	0.057	0.000	0.000	0.000	0.000
33	H	62	ASP	-1	-0.696	-0.812	17.738	-0.003	-0.003	0.000	0.000	0.000	0.000
34	H	63	ARG	1	0.946	0.969	20.320	0.129	0.129	0.000	0.000	0.000	0.000
35	H	64	LEU	0	0.036	0.008	23.753	0.010	0.010	0.000	0.000	0.000	0.000
36	H	65	ILE	0	0.002	0.011	26.800	0.005	0.005	0.000	0.000	0.000	0.000
37	H	66	SER	0	-0.080	-0.106	23.602	-0.010	-0.010	0.000	0.000	0.000	0.000
38	H	67	ILE	0	0.026	-0.002	25.334	0.010	0.010	0.000	0.000	0.000	0.000
39	H	68	ASP	-1	-0.873	-0.945	25.664	-0.143	-0.143	0.000	0.000	0.000	0.000
40	H	69	PRO	0	-0.035	0.000	23.103	0.002	0.002	0.000	0.000	0.000	0.000
41	H	70	VAL	0	-0.006	-0.013	25.891	0.000	0.000	0.000	0.000	0.000	0.000
42	H	71	THR	0	-0.022	-0.017	28.244	0.004	0.004	0.000	0.000	0.000	0.000
43	H	72	ALA	0	-0.018	-0.001	29.770	0.008	0.008	0.000	0.000	0.000	0.000
44	H	73	GLU	-1	-0.914	-0.941	31.011	-0.059	-0.059	0.000	0.000	0.000	0.000
45	H	74	PHE	0	-0.009	-0.015	29.727	-0.007	-0.007	0.000	0.000	0.000	0.000
46	H	75	LYS	1	0.911	0.955	23.085	0.101	0.101	0.000	0.000	0.000	0.000
47	H	76	SER	0	-0.020	-0.011	26.951	0.001	0.001	0.000	0.000	0.000	0.000
48	H	77	GLU	-1	-0.853	-0.866	21.968	-0.088	-0.088	0.000	0.000	0.000	0.000
49	H	78	LEU	0	-0.010	0.004	22.420	0.014	0.014	0.000	0.000	0.000	0.000
50	H	79	ALA	0	-0.066	-0.035	25.361	0.011	0.011	0.000	0.000	0.000	0.000
51	H	80	THR	0	-0.050	-0.037	28.466	-0.004	-0.004	0.000	0.000	0.000	0.000
52	H	81	ASP	-1	-0.864	-0.940	30.170	-0.012	-0.012	0.000	0.000	0.000	0.000
53	H	82	TRP	0	-0.005	0.005	30.520	0.006	0.006	0.000	0.000	0.000	0.000
54	H	83	LYS	1	0.911	0.964	35.215	-0.001	-0.001	0.000	0.000	0.000	0.000
55	H	84	ILE	0	0.041	0.024	38.364	0.002	0.002	0.000	0.000	0.000	0.000
56	H	85	SER	0	-0.088	-0.078	40.963	0.000	0.000	0.000	0.000	0.000	0.000
57	H	86	LYS	1	0.978	0.966	44.476	0.008	0.008	0.000	0.000	0.000	0.000
58	H	87	ASP	-1	-0.841	-0.887	47.138	-0.015	-0.015	0.000	0.000	0.000	0.000
59	H	88	GLY	0	0.050	0.031	44.055	-0.002	-0.002	0.000	0.000	0.000	0.000
60	H	89	LYS	1	0.905	0.963	43.343	0.011	0.011	0.000	0.000	0.000	0.000
61	H	90	SER	0	-0.002	0.003	42.237	0.002	0.002	0.000	0.000	0.000	0.000
62	H	91	VAL	0	0.007	0.020	36.363	-0.002	-0.002	0.000	0.000	0.000	0.000
63	H	92	THR	0	-0.045	-0.024	37.934	0.005	0.005	0.000	0.000	0.000	0.000
64	H	93	PHE	0	0.034	0.016	31.999	-0.002	-0.002	0.000	0.000	0.000	0.000
65	H	94	THR	0	-0.036	-0.028	33.418	0.007	0.007	0.000	0.000	0.000	0.000
66	H	95	LEU	0	-0.043	-0.026	29.417	-0.005	-0.005	0.000	0.000	0.000	0.000
67	H	96	ARG	1	0.990	1.001	24.286	-0.038	-0.038	0.000	0.000	0.000	0.000
68	H	97	LYS	1	0.919	0.964	28.151	-0.077	-0.077	0.000	0.000	0.000	0.000
69	H	98	GLY	0	-0.008	-0.003	26.251	-0.002	-0.002	0.000	0.000	0.000	0.000
70	H	99	VAL	0	-0.014	0.011	21.706	0.015	0.015	0.000	0.000	0.000	0.000
71	H	100	LYS	1	1.021	1.010	20.695	-0.254	-0.254	0.000	0.000	0.000	0.000
72	H	101	PHE	0	-0.014	-0.006	20.402	-0.003	-0.003	0.000	0.000	0.000	0.000
73	H	102	HIS	0	-0.028	-0.024	15.337	0.034	0.034	0.000	0.000	0.000	0.000
74	H	103	THR	0	0.058	0.028	17.810	-0.035	-0.035	0.000	0.000	0.000	0.000
75	H	104	THR	0	-0.019	-0.009	16.665	0.061	0.061	0.000	0.000	0.000	0.000
76	H	105	ALA	0	-0.041	-0.034	17.505	-0.006	-0.006	0.000	0.000	0.000	0.000
77	H	106	TYR	0	-0.037	-0.051	18.159	-0.007	-0.007	0.000	0.000	0.000	0.000
78	H	107	PHE	0	0.023	0.012	21.343	-0.032	-0.032	0.000	0.000	0.000	0.000
79	H	108	THR	0	-0.023	-0.012	21.536	0.034	0.034	0.000	0.000	0.000	0.000
80	H	109	PRO	0	-0.038	0.004	22.286	-0.020	-0.020	0.000	0.000	0.000	0.000
81	H	110	THR	0	0.020	0.002	25.190	0.008	0.008	0.000	0.000	0.000	0.000
82	H	111	ARG	1	0.777	0.883	27.907	-0.099	-0.099	0.000	0.000	0.000	0.000
83	H	112	GLU	-1	-0.954	-0.975	25.412	0.149	0.149	0.000	0.000	0.000	0.000
84	H	113	PHE	0	-0.004	-0.016	25.028	-0.012	-0.012	0.000	0.000	0.000	0.000
85	H	114	ASN	0	-0.012	-0.015	26.893	-0.006	-0.006	0.000	0.000	0.000	0.000
86	H	115	ALA	0	0.035	0.000	30.369	-0.004	-0.004	0.000	0.000	0.000	0.000
87	H	116	ASP	-1	-0.919	-0.957	32.698	0.048	0.048	0.000	0.000	0.000	0.000
88	H	117	ASP	-1	-0.750	-0.879	27.779	0.078	0.078	0.000	0.000	0.000	0.000
89	H	118	VAL	0	0.007	0.016	29.106	-0.006	-0.006	0.000	0.000	0.000	0.000
90	H	119	ILE	0	0.005	0.000	30.712	-0.006	-0.006	0.000	0.000	0.000	0.000
91	H	120	PHE	0	-0.038	0.004	28.624	-0.004	-0.004	0.000	0.000	0.000	0.000
92	H	121	THR	0	0.016	0.003	27.307	-0.002	-0.002	0.000	0.000	0.000	0.000
93	H	122	PHE	0	0.017	-0.008	27.995	-0.005	-0.005	0.000	0.000	0.000	0.000
94	H	123	SER	0	-0.034	-0.040	32.383	-0.003	-0.003	0.000	0.000	0.000	0.000
95	H	124	ARG	1	0.831	0.918	27.891	-0.013	-0.013	0.000	0.000	0.000	0.000
96	H	125	LEU	0	-0.024	-0.007	30.519	-0.002	-0.002	0.000	0.000	0.000	0.000
97	H	126	PHE	0	0.015	0.009	34.406	-0.001	-0.001	0.000	0.000	0.000	0.000
98	H	127	ASP	-1	-0.875	-0.925	37.835	0.011	0.011	0.000	0.000	0.000	0.000
99	H	128	VAL	0	-0.003	0.010	39.049	0.003	0.003	0.000	0.000	0.000	0.000
100	H	129	TYR	0	-0.046	-0.032	41.191	0.002	0.002	0.000	0.000	0.000	0.000
101	H	130	ASN	0	-0.038	-0.007	33.879	0.007	0.007	0.000	0.000	0.000	0.000
102	H	131	PRO	0	-0.055	-0.042	35.052	-0.001	-0.001	0.000	0.000	0.000	0.000
103	H	132	TYR	0	-0.003	-0.058	29.774	0.003	0.003	0.000	0.000	0.000	0.000
104	H	133	HIS	0	-0.035	-0.010	33.445	-0.004	-0.004	0.000	0.000	0.000	0.000
105	H	134	PHE	0	0.033	0.013	35.570	-0.005	-0.005	0.000	0.000	0.000	0.000
106	H	135	VAL	0	-0.062	0.047	30.741	0.000	0.000	0.000	0.000	0.000	0.000
107	H	136	GLY	0	-0.017	-0.057	31.703	-0.002	-0.002	0.000	0.000	0.000	0.000
108	H	137	ASP	-1	-0.906	-0.995	32.662	-0.028	-0.028	0.000	0.000	0.000	0.000
109	H	138	ALA	0	-0.023	0.011	34.117	-0.001	-0.001	0.000	0.000	0.000	0.000
110	H	139	ASN	0	0.009	0.029	32.861	-0.002	-0.002	0.000	0.000	0.000	0.000
111	H	140	TYR	0	-0.029	-0.054	30.400	0.002	0.002	0.000	0.000	0.000	0.000
112	H	141	PRO	0	-0.021	0.007	29.537	-0.003	-0.003	0.000	0.000	0.000	0.000
113	H	142	TYR	0	0.031	0.011	28.907	-0.003	-0.003	0.000	0.000	0.000	0.000
114	H	143	PHE	0	0.037	-0.006	28.418	0.000	0.000	0.000	0.000	0.000	0.000
115	H	144	GLN	0	0.065	0.053	33.189	0.004	0.004	0.000	0.000	0.000	0.000
116	H	145	SER	0	-0.141	-0.065	33.621	-0.002	-0.002	0.000	0.000	0.000	0.000
117	H	146	VAL	0	-0.020	-0.008	33.328	0.000	0.000	0.000	0.000	0.000	0.000
118	H	147	GLY	0	0.045	0.032	36.061	0.002	0.002	0.000	0.000	0.000	0.000
119	H	148	ILE	0	-0.037	-0.024	33.671	0.004	0.004	0.000	0.000	0.000	0.000
120	H	149	ASP	-1	-0.908	-0.968	36.295	-0.027	-0.027	0.000	0.000	0.000	0.000
121	H	150	GLN	0	0.011	0.002	37.712	0.006	0.006	0.000	0.000	0.000	0.000
122	H	151	LEU	0	-0.021	0.017	38.308	0.002	0.002	0.000	0.000	0.000	0.000
123	H	152	ILE	0	-0.051	-0.022	36.427	0.003	0.003	0.000	0.000	0.000	0.000
124	H	153	ARG	1	0.956	0.987	39.873	0.005	0.005	0.000	0.000	0.000	0.000
125	H	154	LYS	1	0.912	0.925	41.159	-0.004	-0.004	0.000	0.000	0.000	0.000
126	H	155	ILE	0	0.007	0.021	34.981	-0.002	-0.002	0.000	0.000	0.000	0.000
127	H	156	VAL	0	-0.037	-0.014	38.928	0.004	0.004	0.000	0.000	0.000	0.000
128	H	157	ARG	1	0.904	0.928	36.099	-0.049	-0.049	0.000	0.000	0.000	0.000
129	H	158	VAL	0	-0.062	-0.023	39.011	0.000	0.000	0.000	0.000	0.000	0.000
130	H	159	SER	0	-0.010	-0.021	37.861	0.002	0.002	0.000	0.000	0.000	0.000
131	H	160	ASP	-1	-0.766	-0.856	34.329	0.058	0.058	0.000	0.000	0.000	0.000
132	H	161	HIS	0	-0.018	-0.013	30.214	0.007	0.007	0.000	0.000	0.000	0.000
133	H	162	GLN	0	0.004	0.000	33.812	-0.006	-0.006	0.000	0.000	0.000	0.000
134	H	163	VAL	0	0.015	0.023	33.753	0.003	0.003	0.000	0.000	0.000	0.000
135	H	164	ARG	1	0.937	0.973	36.443	-0.010	-0.010	0.000	0.000	0.000	0.000
136	H	165	PHE	0	0.035	0.020	32.747	0.003	0.003	0.000	0.000	0.000	0.000
137	H	166	GLU	-1	-0.929	-0.976	38.702	-0.003	-0.003	0.000	0.000	0.000	0.000
138	H	167	LEU	0	0.025	0.008	39.043	0.000	0.000	0.000	0.000	0.000	0.000
139	H	168	PHE	0	-0.027	-0.019	42.683	0.002	0.002	0.000	0.000	0.000	0.000
140	H	169	ASN	0	-0.069	-0.043	44.317	0.002	0.002	0.000	0.000	0.000	0.000
141	H	170	ALA	0	0.026	0.022	43.845	0.000	0.000	0.000	0.000	0.000	0.000
142	H	171	GLU	-1	-0.810	-0.916	39.570	-0.047	-0.047	0.000	0.000	0.000	0.000
143	H	172	SER	0	-0.008	0.015	39.901	-0.001	-0.001	0.000	0.000	0.000	0.000
144	H	173	SER	0	-0.006	-0.006	36.305	-0.002	-0.002	0.000	0.000	0.000	0.000
145	H	174	PHE	0	0.026	0.001	35.122	-0.003	-0.003	0.000	0.000	0.000	0.000
146	H	175	LEU	0	0.010	-0.012	33.375	0.000	0.000	0.000	0.000	0.000	0.000
147	H	176	ALA	0	0.057	0.026	31.481	-0.003	-0.003	0.000	0.000	0.000	0.000
148	H	177	ASN	0	0.058	0.018	30.298	-0.013	-0.013	0.000	0.000	0.000	0.000
149	H	178	MET	0	-0.067	-0.022	29.681	0.000	0.000	0.000	0.000	0.000	0.000
150	H	179	ALA	0	-0.006	0.011	26.965	0.003	0.003	0.000	0.000	0.000	0.000
151	H	180	THR	0	-0.022	0.003	25.866	-0.016	-0.016	0.000	0.000	0.000	0.000
152	H	181	ASP	-1	-0.882	-0.955	21.088	-0.183	-0.183	0.000	0.000	0.000	0.000
153	H	182	PHE	0	0.014	-0.006	22.575	0.006	0.006	0.000	0.000	0.000	0.000
154	H	183	ALA	0	-0.074	-0.006	25.243	0.016	0.016	0.000	0.000	0.000	0.000
155	H	184	VAL	0	-0.020	-0.009	20.881	0.005	0.005	0.000	0.000	0.000	0.000
156	H	185	VAL	0	-0.025	-0.014	23.260	0.005	0.005	0.000	0.000	0.000	0.000
157	H	186	LEU	0	-0.006	-0.002	23.038	0.011	0.011	0.000	0.000	0.000	0.000
158	H	187	SER	0	0.025	0.023	24.113	0.002	0.002	0.000	0.000	0.000	0.000
159	H	188	LYS	1	1.014	0.996	25.818	-0.053	-0.053	0.000	0.000	0.000	0.000
160	H	189	GLU	-1	-0.875	-0.940	27.642	0.136	0.136	0.000	0.000	0.000	0.000
161	H	190	TYR	0	0.008	-0.022	23.057	0.004	0.004	0.000	0.000	0.000	0.000
162	H	191	ALA	0	0.032	0.024	27.118	-0.002	-0.002	0.000	0.000	0.000	0.000
163	H	192	MET	0	-0.079	-0.015	29.312	-0.007	-0.007	0.000	0.000	0.000	0.000
164	H	193	ALA	0	0.029	0.021	29.199	-0.003	-0.003	0.000	0.000	0.000	0.000
165	H	194	LEU	0	0.015	0.013	26.139	-0.001	-0.001	0.000	0.000	0.000	0.000
166	H	195	LYS	1	0.928	0.969	30.480	-0.050	-0.050	0.000	0.000	0.000	0.000
167	H	196	ALA	0	-0.057	-0.019	33.859	-0.005	-0.005	0.000	0.000	0.000	0.000
168	H	197	ASN	0	-0.036	-0.013	30.784	-0.004	-0.004	0.000	0.000	0.000	0.000
169	H	198	ASN	0	-0.056	-0.016	34.398	-0.004	-0.004	0.000	0.000	0.000	0.000
170	H	199	GLN	0	-0.023	-0.022	30.042	0.005	0.005	0.000	0.000	0.000	0.000
171	H	200	GLU	-1	-0.792	-0.911	29.781	0.057	0.057	0.000	0.000	0.000	0.000
172	H	201	ASN	0	-0.022	-0.017	29.436	-0.002	-0.002	0.000	0.000	0.000	0.000
173	H	202	LEU	0	-0.017	-0.017	25.539	-0.004	-0.004	0.000	0.000	0.000	0.000
174	H	203	PHE	0	-0.019	0.016	24.415	0.007	0.007	0.000	0.000	0.000	0.000
175	H	204	ASP	-1	-0.736	-0.846	23.894	0.022	0.022	0.000	0.000	0.000	0.000
176	H	205	GLN	0	-0.081	-0.044	22.548	-0.011	-0.011	0.000	0.000	0.000	0.000
177	H	206	TYR	0	-0.028	-0.016	19.528	0.007	0.007	0.000	0.000	0.000	0.000
178	H	207	PRO	0	0.028	0.048	17.131	0.002	0.002	0.000	0.000	0.000	0.000
179	H	208	VAL	0	-0.006	0.015	18.825	0.039	0.039	0.000	0.000	0.000	0.000
180	H	209	GLY	0	0.028	0.009	18.432	-0.034	-0.034	0.000	0.000	0.000	0.000
181	H	210	THR	0	-0.015	-0.035	18.972	0.026	0.026	0.000	0.000	0.000	0.000
182	H	211	GLY	0	0.007	0.027	15.754	0.005	0.005	0.000	0.000	0.000	0.000
183	H	212	PRO	0	0.018	0.021	11.142	0.076	0.076	0.000	0.000	0.000	0.000
184	H	213	TYR	0	0.026	-0.004	5.943	0.061	0.061	0.000	0.000	0.000	0.000
185	H	214	ILE	0	-0.013	0.006	10.799	-0.098	-0.098	0.000	0.000	0.000	0.000
186	H	215	TYR	0	0.033	0.008	11.462	0.103	0.103	0.000	0.000	0.000	0.000
187	H	216	LYS	1	0.908	0.962	10.458	-0.770	-0.770	0.000	0.000	0.000	0.000
188	H	217	GLU	-1	-0.884	-0.938	12.614	0.348	0.348	0.000	0.000	0.000	0.000
189	H	218	TYR	0	0.046	0.030	13.367	-0.048	-0.048	0.000	0.000	0.000	0.000
190	H	219	ARG	1	0.836	0.934	15.569	-0.164	-0.164	0.000	0.000	0.000	0.000
191	H	220	ARG	1	0.993	0.988	17.215	-0.010	-0.010	0.000	0.000	0.000	0.000
192	H	221	ASP	-1	-0.911	-0.974	19.586	-0.077	-0.077	0.000	0.000	0.000	0.000
193	H	222	HIS	0	-0.036	-0.001	13.942	-0.047	-0.047	0.000	0.000	0.000	0.000
194	H	223	LEU	0	0.018	0.007	10.588	-0.047	-0.047	0.000	0.000	0.000	0.000
195	H	224	VAL	0	0.001	-0.006	11.881	0.080	0.080	0.000	0.000	0.000	0.000
196	H	225	ARG	1	0.830	0.913	6.781	-0.902	-0.902	0.000	0.000	0.000	0.000
197	H	226	PHE	0	0.013	0.015	8.321	0.023	0.023	0.000	0.000	0.000	0.000
198	H	227	TYR	0	-0.019	-0.024	6.883	0.220	0.220	0.000	0.000	0.000	0.000
199	H	228	LYS	1	0.963	0.985	7.136	-1.307	-1.307	0.000	0.000	0.000	0.000
200	H	229	ASN	0	-0.022	-0.007	8.474	0.039	0.039	0.000	0.000	0.000	0.000
201	H	230	ALA	0	-0.038	-0.030	12.190	-0.058	-0.058	0.000	0.000	0.000	0.000
202	H	231	ASP	-1	-0.911	-0.943	13.583	0.331	0.331	0.000	0.000	0.000	0.000
203	H	232	TYR	0	-0.171	-0.093	14.100	-0.076	-0.076	0.000	0.000	0.000	0.000
204	H	233	TRP	0	-0.027	-0.031	16.119	-0.014	-0.014	0.000	0.000	0.000	0.000
205	H	234	LYS	1	0.818	0.933	17.489	0.061	0.061	0.000	0.000	0.000	0.000
206	H	235	HIS	0	-0.005	-0.016	11.811	0.012	0.012	0.000	0.000	0.000	0.000
207	H	236	GLU	-1	-0.895	-0.943	12.736	0.361	0.361	0.000	0.000	0.000	0.000
208	H	237	VAL	0	-0.042	-0.013	7.865	-0.049	-0.049	0.000	0.000	0.000	0.000
209	H	238	ALA	0	0.007	0.005	8.226	0.258	0.258	0.000	0.000	0.000	0.000
210	H	239	LEU	0	-0.025	0.000	2.932	-1.002	-0.357	0.206	-0.270	-0.581	-0.002
211	H	240	GLU	-1	-0.866	-0.947	3.884	2.711	2.893	0.002	-0.107	-0.079	0.000
212	H	241	GLN	0	-0.033	-0.029	2.509	-2.448	-1.753	1.079	-0.944	-0.830	-0.002
213	H	242	LEU	0	0.013	0.025	2.428	-2.928	-2.249	2.909	-2.104	-1.483	-0.020
214	H	243	VAL	0	-0.028	-0.032	4.521	0.701	0.768	-0.001	-0.006	-0.060	0.000
215	H	244	TYR	0	0.032	0.013	6.830	-0.412	-0.412	0.000	0.000	0.000	0.000
216	H	245	ASP	-1	-0.783	-0.896	10.358	-0.332	-0.332	0.000	0.000	0.000	0.000
217	H	246	ILE	0	-0.054	-0.022	12.068	-0.027	-0.027	0.000	0.000	0.000	0.000
218	H	247	THR	0	0.007	0.009	15.262	0.028	0.028	0.000	0.000	0.000	0.000
219	H	248	PRO	0	0.034	0.008	17.747	-0.019	-0.019	0.000	0.000	0.000	0.000
220	H	249	ASN	0	0.006	-0.006	21.122	-0.022	-0.022	0.000	0.000	0.000	0.000
221	H	250	GLY	0	0.072	0.019	20.891	-0.028	-0.028	0.000	0.000	0.000	0.000
222	H	251	THR	0	-0.006	-0.003	21.225	-0.032	-0.032	0.000	0.000	0.000	0.000
223	H	252	THR	0	-0.008	-0.007	18.490	-0.012	-0.012	0.000	0.000	0.000	0.000
224	H	253	ARG	1	0.905	0.969	16.670	0.376	0.376	0.000	0.000	0.000	0.000
225	H	254	ILE	0	0.017	0.023	16.693	-0.073	-0.073	0.000	0.000	0.000	0.000
226	H	255	ALA	0	-0.021	-0.024	18.489	-0.033	-0.033	0.000	0.000	0.000	0.000
227	H	256	LYS	1	0.884	0.925	13.974	0.470	0.470	0.000	0.000	0.000	0.000
228	H	257	ILE	0	-0.010	0.028	13.383	-0.103	-0.103	0.000	0.000	0.000	0.000
229	H	258	LEU	0	-0.012	0.001	14.765	-0.040	-0.040	0.000	0.000	0.000	0.000
230	H	259	THR	0	-0.015	-0.023	15.427	-0.006	-0.006	0.000	0.000	0.000	0.000
231	H	260	LYS	1	0.905	0.955	11.014	0.660	0.660	0.000	0.000	0.000	0.000
232	H	261	GLU	-1	-0.929	-0.950	10.193	-0.711	-0.711	0.000	0.000	0.000	0.000
233	H	263	ASP	-1	-0.791	-0.888	6.158	-4.166	-4.166	0.000	0.000	0.000	0.000
234	H	264	VAL	0	0.010	-0.003	9.370	0.173	0.173	0.000	0.000	0.000	0.000
235	H	265	THR	0	-0.052	-0.028	11.819	0.059	0.059	0.000	0.000	0.000	0.000
236	H	266	ALA	0	-0.039	-0.006	15.001	0.039	0.039	0.000	0.000	0.000	0.000
237	H	267	HIS	1	0.860	0.936	16.825	0.444	0.444	0.000	0.000	0.000	0.000
238	H	268	PRO	0	-0.035	0.012	19.501	-0.006	-0.006	0.000	0.000	0.000	0.000
239	H	269	SER	0	0.021	-0.007	21.889	0.012	0.012	0.000	0.000	0.000	0.000
240	H	270	SER	0	-0.016	-0.019	25.306	-0.015	-0.015	0.000	0.000	0.000	0.000
241	H	271	ALA	0	0.006	0.005	27.526	-0.003	-0.003	0.000	0.000	0.000	0.000
242	H	272	GLN	0	-0.025	-0.027	23.476	-0.029	-0.029	0.000	0.000	0.000	0.000
243	H	273	LEU	0	0.077	0.045	21.139	-0.028	-0.028	0.000	0.000	0.000	0.000
244	H	274	SER	0	0.045	0.030	24.092	-0.010	-0.010	0.000	0.000	0.000	0.000
245	H	275	ILE	0	-0.047	-0.024	23.052	0.002	0.002	0.000	0.000	0.000	0.000
246	H	276	LEU	0	-0.039	-0.025	18.869	-0.010	-0.010	0.000	0.000	0.000	0.000
247	H	277	ALA	0	-0.008	0.004	22.415	-0.013	-0.013	0.000	0.000	0.000	0.000
248	H	278	GLN	0	-0.072	-0.033	24.782	0.009	0.009	0.000	0.000	0.000	0.000
249	H	279	ARG	1	0.740	0.874	16.769	0.557	0.557	0.000	0.000	0.000	0.000
250	H	280	ASP	-1	-0.855	-0.920	19.633	-0.379	-0.379	0.000	0.000	0.000	0.000
251	H	281	ASP	-1	-0.877	-0.932	15.055	-0.683	-0.683	0.000	0.000	0.000	0.000
252	H	282	ILE	0	-0.037	-0.029	14.973	-0.127	-0.127	0.000	0.000	0.000	0.000
253	H	283	ASN	0	0.030	0.045	15.156	0.144	0.144	0.000	0.000	0.000	0.000
254	H	284	VAL	0	-0.018	-0.019	17.679	-0.038	-0.038	0.000	0.000	0.000	0.000
255	H	285	GLU	-1	-0.848	-0.913	17.457	-0.599	-0.599	0.000	0.000	0.000	0.000
256	H	286	ARG	1	0.918	0.930	21.280	0.261	0.261	0.000	0.000	0.000	0.000
257	H	287	GLU	-1	-0.852	-0.921	23.684	-0.246	-0.246	0.000	0.000	0.000	0.000
258	H	288	THR	0	-0.073	-0.038	25.666	0.007	0.007	0.000	0.000	0.000	0.000
259	H	289	ASN	0	-0.008	-0.013	26.031	0.009	0.009	0.000	0.000	0.000	0.000
260	H	290	LEU	0	-0.038	-0.006	27.923	0.013	0.013	0.000	0.000	0.000	0.000
261	H	291	ASN	0	-0.031	-0.021	29.827	0.013	0.013	0.000	0.000	0.000	0.000
262	H	292	ILE	0	0.001	0.014	32.696	-0.001	-0.001	0.000	0.000	0.000	0.000
263	H	293	GLY	0	0.006	0.025	36.038	0.003	0.003	0.000	0.000	0.000	0.000
264	H	294	TYR	0	0.007	-0.008	37.920	0.000	0.000	0.000	0.000	0.000	0.000
265	H	295	TRP	0	0.010	-0.009	41.665	0.000	0.000	0.000	0.000	0.000	0.000
266	H	296	ALA	0	0.016	0.012	45.112	0.001	0.001	0.000	0.000	0.000	0.000
267	H	297	PHE	0	0.004	-0.018	46.816	0.001	0.001	0.000	0.000	0.000	0.000
268	H	298	ASN	0	0.005	0.001	50.580	0.001	0.001	0.000	0.000	0.000	0.000
269	H	299	THR	0	-0.090	-0.048	51.767	0.002	0.002	0.000	0.000	0.000	0.000
270	H	300	GLU	-1	-0.860	-0.917	54.425	-0.040	-0.040	0.000	0.000	0.000	0.000
271	H	301	ARG	1	0.794	0.908	55.235	0.048	0.048	0.000	0.000	0.000	0.000
272	H	302	PRO	0	-0.004	0.036	57.905	-0.002	-0.002	0.000	0.000	0.000	0.000
273	H	303	PRO	0	-0.033	-0.040	58.882	0.000	0.000	0.000	0.000	0.000	0.000
274	H	304	PHE	0	0.016	-0.023	54.674	-0.001	-0.001	0.000	0.000	0.000	0.000
275	H	305	ASP	-1	-0.814	-0.903	55.849	-0.044	-0.044	0.000	0.000	0.000	0.000
276	H	306	ASN	0	0.003	0.005	58.120	0.000	0.000	0.000	0.000	0.000	0.000
277	H	307	LEU	0	0.024	0.020	55.179	-0.001	-0.001	0.000	0.000	0.000	0.000
278	H	308	LYS	1	0.972	0.969	56.964	0.040	0.040	0.000	0.000	0.000	0.000
279	H	309	VAL	0	-0.013	0.002	57.249	-0.001	-0.001	0.000	0.000	0.000	0.000
280	H	310	ARG	1	0.869	0.940	52.656	0.052	0.052	0.000	0.000	0.000	0.000
281	H	311	GLN	0	0.026	-0.003	53.475	-0.004	-0.004	0.000	0.000	0.000	0.000
282	H	312	ALA	0	-0.060	-0.014	54.666	-0.002	-0.002	0.000	0.000	0.000	0.000
283	H	313	LEU	0	0.010	-0.010	53.505	-0.002	-0.002	0.000	0.000	0.000	0.000
284	H	314	VAL	0	0.032	0.028	49.184	-0.003	-0.003	0.000	0.000	0.000	0.000
285	H	315	HIS	1	0.824	0.920	50.620	0.063	0.063	0.000	0.000	0.000	0.000
286	H	316	ALA	0	-0.005	-0.007	52.727	-0.001	-0.001	0.000	0.000	0.000	0.000
287	H	317	ILE	0	-0.030	-0.007	46.659	-0.001	-0.001	0.000	0.000	0.000	0.000
288	H	318	ASP	-1	-0.830	-0.915	46.976	-0.094	-0.094	0.000	0.000	0.000	0.000
289	H	319	ILE	0	0.034	-0.049	41.060	-0.004	-0.004	0.000	0.000	0.000	0.000
290	H	320	GLU	-1	-0.881	-0.936	42.103	-0.125	-0.125	0.000	0.000	0.000	0.000
291	H	321	LYS	1	0.918	0.978	42.032	0.096	0.096	0.000	0.000	0.000	0.000
292	H	322	ILE	0	0.009	0.023	39.473	-0.005	-0.005	0.000	0.000	0.000	0.000
293	H	323	MET	0	-0.012	-0.003	36.410	-0.006	-0.006	0.000	0.000	0.000	0.000
294	H	324	GLN	0	-0.029	-0.029	37.253	-0.004	-0.004	0.000	0.000	0.000	0.000
295	H	325	ALA	0	-0.035	-0.016	38.149	-0.005	-0.005	0.000	0.000	0.000	0.000
296	H	326	VAL	0	-0.032	-0.005	37.187	0.003	0.003	0.000	0.000	0.000	0.000
297	H	327	TYR	0	0.010	-0.017	33.672	-0.004	-0.004	0.000	0.000	0.000	0.000
298	H	328	TYR	0	-0.033	0.000	33.026	-0.010	-0.010	0.000	0.000	0.000	0.000
299	H	329	GLY	0	0.037	0.021	32.605	-0.010	-0.010	0.000	0.000	0.000	0.000
300	H	330	ASN	0	-0.043	-0.038	27.963	-0.033	-0.033	0.000	0.000	0.000	0.000
301	H	331	GLY	0	0.018	0.021	30.534	-0.004	-0.004	0.000	0.000	0.000	0.000
302	H	332	LEU	0	-0.018	-0.016	32.644	-0.001	-0.001	0.000	0.000	0.000	0.000
303	H	333	ARG	1	0.940	0.974	34.559	0.112	0.112	0.000	0.000	0.000	0.000
304	H	334	ALA	0	0.011	0.012	38.139	-0.003	-0.003	0.000	0.000	0.000	0.000
305	H	335	ARG	1	0.931	0.957	37.408	0.129	0.129	0.000	0.000	0.000	0.000
306	H	336	SER	0	0.040	0.002	40.052	0.007	0.007	0.000	0.000	0.000	0.000
307	H	337	ILE	0	0.013	0.012	39.411	-0.005	-0.005	0.000	0.000	0.000	0.000
308	H	338	LEU	0	-0.033	-0.003	36.409	-0.005	-0.005	0.000	0.000	0.000	0.000
309	H	339	PRO	0	0.013	0.012	32.584	0.001	0.001	0.000	0.000	0.000	0.000
310	H	340	PRO	0	-0.011	-0.036	33.621	0.001	0.001	0.000	0.000	0.000	0.000
311	H	341	THR	0	0.003	0.011	28.563	0.006	0.006	0.000	0.000	0.000	0.000
312	H	342	SER	0	0.010	0.006	30.957	-0.001	-0.001	0.000	0.000	0.000	0.000
313	H	343	TRP	0	0.049	0.014	32.463	0.005	0.005	0.000	0.000	0.000	0.000
314	H	344	ALA	0	-0.005	-0.009	34.423	0.005	0.005	0.000	0.000	0.000	0.000
315	H	345	PHE	0	-0.100	-0.034	36.511	0.004	0.004	0.000	0.000	0.000	0.000
316	H	346	GLU	-1	-0.839	-0.914	38.217	-0.091	-0.091	0.000	0.000	0.000	0.000
317	H	347	PRO	0	-0.110	-0.053	40.894	-0.001	-0.001	0.000	0.000	0.000	0.000
318	H	348	GLN	0	0.036	0.014	42.597	0.009	0.009	0.000	0.000	0.000	0.000
319	H	349	LYS	1	0.942	0.953	45.668	0.071	0.071	0.000	0.000	0.000	0.000
320	H	350	ASN	0	-0.013	-0.008	48.495	0.001	0.001	0.000	0.000	0.000	0.000
321	H	351	MET	0	-0.034	0.007	43.638	0.002	0.002	0.000	0.000	0.000	0.000
322	H	352	PRO	0	0.004	0.013	47.998	0.001	0.001	0.000	0.000	0.000	0.000
323	H	353	ILE	0	0.001	-0.004	49.031	-0.003	-0.003	0.000	0.000	0.000	0.000
324	H	354	PHE	0	-0.014	0.001	49.059	0.002	0.002	0.000	0.000	0.000	0.000
325	H	355	ASP	-1	-0.832	-0.930	51.022	-0.062	-0.062	0.000	0.000	0.000	0.000
326	H	356	PRO	0	0.039	0.008	53.748	0.003	0.003	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	-0.023	-0.010	56.563	0.002	0.002	0.000	0.000	0.000	0.000
329	H	359	ALA	0	0.022	0.005	55.890	0.002	0.002	0.000	0.000	0.000	0.000
330	H	360	LYS	1	0.892	0.951	57.984	0.050	0.050	0.000	0.000	0.000	0.000
331	H	361	LYS	1	0.953	0.973	61.084	0.051	0.051	0.000	0.000	0.000	0.000
332	H	362	LEU	0	-0.028	-0.010	58.110	0.001	0.001	0.000	0.000	0.000	0.000
333	H	363	LEU	0	-0.033	-0.023	59.491	0.001	0.001	0.000	0.000	0.000	0.000
334	H	364	THR	0	-0.100	-0.028	61.744	0.001	0.001	0.000	0.000	0.000	0.000
335	H	365	GLU	-1	-0.886	-0.948	64.514	-0.044	-0.044	0.000	0.000	0.000	0.000
336	H	366	ALA	0	-0.110	-0.045	62.904	0.001	0.001	0.000	0.000	0.000	0.000
337	H	367	GLY	0	0.057	0.037	64.845	0.001	0.001	0.000	0.000	0.000	0.000
338	H	368	TYR	0	0.022	0.011	63.506	-0.001	-0.001	0.000	0.000	0.000	0.000
339	H	369	GLU	-1	-0.843	-0.865	64.528	-0.040	-0.040	0.000	0.000	0.000	0.000
340	H	370	LYS	1	0.760	0.814	65.677	0.040	0.040	0.000	0.000	0.000	0.000
341	H	371	GLY	0	-0.012	-0.014	62.008	0.000	0.000	0.000	0.000	0.000	0.000
342	H	372	PHE	0	-0.001	-0.013	57.486	0.001	0.001	0.000	0.000	0.000	0.000
343	H	373	ASP	-1	-0.840	-0.912	58.986	-0.047	-0.047	0.000	0.000	0.000	0.000
344	H	374	MET	0	-0.014	0.011	52.746	0.001	0.001	0.000	0.000	0.000	0.000
345	H	375	SER	0	-0.054	-0.026	52.501	-0.001	-0.001	0.000	0.000	0.000	0.000
346	H	376	ILE	0	-0.012	0.000	47.091	0.000	0.000	0.000	0.000	0.000	0.000
347	H	377	TRP	0	-0.018	-0.020	46.612	0.000	0.000	0.000	0.000	0.000	0.000
348	H	378	ALA	0	0.002	-0.009	43.212	-0.003	-0.003	0.000	0.000	0.000	0.000
349	H	379	MET	0	-0.048	0.010	37.738	0.001	0.001	0.000	0.000	0.000	0.000
350	H	380	PRO	0	0.019	0.026	39.432	-0.004	-0.004	0.000	0.000	0.000	0.000
351	H	381	VAL	0	-0.075	-0.032	34.488	-0.002	-0.002	0.000	0.000	0.000	0.000
352	H	382	SER	0	-0.026	0.004	32.462	-0.005	-0.005	0.000	0.000	0.000	0.000
353	H	383	ARG	1	0.954	0.965	30.502	0.125	0.125	0.000	0.000	0.000	0.000
354	H	384	ILE	0	0.060	0.024	27.635	0.002	0.002	0.000	0.000	0.000	0.000
355	H	385	TYR	0	0.044	0.031	30.294	-0.003	-0.003	0.000	0.000	0.000	0.000
356	H	386	ASN	0	-0.017	-0.021	33.612	0.005	0.005	0.000	0.000	0.000	0.000
357	H	387	PRO	0	0.002	0.029	32.385	0.004	0.004	0.000	0.000	0.000	0.000
358	H	388	ASN	0	0.027	-0.009	34.230	0.007	0.007	0.000	0.000	0.000	0.000
359	H	389	ALA	0	0.089	0.059	37.704	0.003	0.003	0.000	0.000	0.000	0.000
360	H	390	ARG	1	0.957	0.974	40.602	0.078	0.078	0.000	0.000	0.000	0.000
361	H	391	LYS	1	0.919	0.967	40.407	0.114	0.114	0.000	0.000	0.000	0.000
362	H	392	MET	0	-0.007	-0.005	39.337	0.003	0.003	0.000	0.000	0.000	0.000
363	H	393	ALA	0	0.030	0.010	43.024	0.003	0.003	0.000	0.000	0.000	0.000
364	H	394	GLU	-1	-0.963	-0.976	45.581	-0.079	-0.079	0.000	0.000	0.000	0.000
365	H	395	LEU	0	-0.053	-0.026	42.771	0.002	0.002	0.000	0.000	0.000	0.000
366	H	396	MET	0	0.045	0.034	46.173	0.002	0.002	0.000	0.000	0.000	0.000
367	H	397	GLN	0	-0.063	-0.029	48.760	0.002	0.002	0.000	0.000	0.000	0.000
368	H	398	SER	0	-0.055	-0.032	50.490	0.004	0.004	0.000	0.000	0.000	0.000
369	H	399	ASP	-1	-0.864	-0.942	48.937	-0.079	-0.079	0.000	0.000	0.000	0.000
370	H	400	LEU	0	0.003	-0.017	51.539	0.003	0.003	0.000	0.000	0.000	0.000
371	H	401	ARG	1	0.960	1.007	54.473	0.060	0.060	0.000	0.000	0.000	0.000
372	H	402	LYS	1	0.872	0.940	53.546	0.071	0.071	0.000	0.000	0.000	0.000
373	H	403	ILE	0	-0.024	-0.009	56.877	0.002	0.002	0.000	0.000	0.000	0.000
374	H	404	GLY	0	-0.048	-0.023	59.258	0.002	0.002	0.000	0.000	0.000	0.000
375	H	405	VAL	0	-0.004	0.011	55.939	0.002	0.002	0.000	0.000	0.000	0.000
376	H	406	ASN	0	-0.081	-0.041	56.841	-0.004	-0.004	0.000	0.000	0.000	0.000
377	H	407	VAL	0	0.056	0.033	50.819	0.001	0.001	0.000	0.000	0.000	0.000
378	H	408	ASN	0	-0.008	-0.009	53.741	0.000	0.000	0.000	0.000	0.000	0.000
379	H	409	ILE	0	0.008	-0.004	47.075	-0.001	-0.001	0.000	0.000	0.000	0.000
380	H	410	VAL	0	-0.034	0.002	48.482	0.001	0.001	0.000	0.000	0.000	0.000
381	H	411	GLU	-1	-0.829	-0.905	42.247	-0.083	-0.083	0.000	0.000	0.000	0.000
382	H	412	TYR	0	-0.033	-0.015	44.988	0.004	0.004	0.000	0.000	0.000	0.000
383	H	413	GLU	-1	-0.769	-0.908	40.945	-0.061	-0.061	0.000	0.000	0.000	0.000
384	H	414	TRP	0	0.027	-0.008	37.108	0.000	0.000	0.000	0.000	0.000	0.000
385	H	415	ASN	0	0.029	0.011	38.669	-0.002	-0.002	0.000	0.000	0.000	0.000
386	H	416	THR	0	-0.017	-0.004	41.603	0.003	0.003	0.000	0.000	0.000	0.000
387	H	417	PHE	0	-0.023	-0.032	41.772	0.002	0.002	0.000	0.000	0.000	0.000
388	H	418	ILE	0	0.033	0.004	39.716	0.000	0.000	0.000	0.000	0.000	0.000
389	H	419	GLN	0	0.029	0.035	43.146	0.001	0.001	0.000	0.000	0.000	0.000
390	H	420	ARG	1	0.899	0.961	46.030	0.047	0.047	0.000	0.000	0.000	0.000
391	H	421	ILE	0	-0.029	0.003	44.766	0.001	0.001	0.000	0.000	0.000	0.000
392	H	422	GLY	0	0.004	0.005	46.259	0.001	0.001	0.000	0.000	0.000	0.000
393	H	423	GLU	-1	-0.945	-0.989	47.201	-0.038	-0.038	0.000	0.000	0.000	0.000
394	H	424	HIS	0	0.001	0.014	49.979	0.003	0.003	0.000	0.000	0.000	0.000
395	H	425	ARG	1	0.879	0.933	51.219	0.042	0.042	0.000	0.000	0.000	0.000
396	H	426	HIS	0	-0.025	-0.001	48.600	0.003	0.003	0.000	0.000	0.000	0.000
397	H	427	ASP	-1	-0.797	-0.895	51.847	-0.049	-0.049	0.000	0.000	0.000	0.000
398	H	428	SER	0	0.004	-0.012	49.719	-0.002	-0.002	0.000	0.000	0.000	0.000
399	H	429	VAL	0	-0.016	0.006	43.961	0.000	0.000	0.000	0.000	0.000	0.000
400	H	430	LEU	0	-0.031	-0.004	42.179	-0.002	-0.002	0.000	0.000	0.000	0.000
401	H	431	LEU	0	-0.023	-0.049	38.753	0.000	0.000	0.000	0.000	0.000	0.000
402	H	432	GLY	0	0.028	-0.032	37.253	-0.004	-0.004	0.000	0.000	0.000	0.000
403	H	433	TRP	0	-0.028	0.012	35.267	0.005	0.005	0.000	0.000	0.000	0.000
404	H	434	ALA	0	0.011	-0.009	29.945	-0.009	-0.009	0.000	0.000	0.000	0.000
405	H	435	ALA	0	-0.013	0.012	31.120	0.006	0.006	0.000	0.000	0.000	0.000
406	H	436	ASP	-1	-0.831	-0.927	29.913	-0.110	-0.110	0.000	0.000	0.000	0.000
407	H	437	THR	0	-0.063	-0.049	29.557	0.001	0.001	0.000	0.000	0.000	0.000
408	H	438	PRO	0	-0.020	-0.020	27.952	-0.002	-0.002	0.000	0.000	0.000	0.000
409	H	439	ASP	-1	-0.854	-0.919	30.385	-0.082	-0.082	0.000	0.000	0.000	0.000
410	H	440	PRO	0	0.033	0.009	33.833	0.002	0.002	0.000	0.000	0.000	0.000
411	H	441	ASP	-1	-0.801	-0.856	36.383	-0.067	-0.067	0.000	0.000	0.000	0.000
412	H	442	ASN	0	0.000	-0.010	34.117	-0.005	-0.005	0.000	0.000	0.000	0.000
413	H	443	PHE	0	0.008	-0.017	33.137	-0.003	-0.003	0.000	0.000	0.000	0.000
414	H	444	PHE	0	-0.057	-0.033	38.009	0.001	0.001	0.000	0.000	0.000	0.000
415	H	445	SER	0	0.016	-0.041	41.064	0.004	0.004	0.000	0.000	0.000	0.000
416	H	446	PRO	0	-0.050	-0.018	37.730	0.004	0.004	0.000	0.000	0.000	0.000
417	H	447	LEU	0	-0.024	-0.007	38.615	0.001	0.001	0.000	0.000	0.000	0.000
418	H	448	LEU	0	-0.004	-0.019	42.294	0.002	0.002	0.000	0.000	0.000	0.000
419	H	449	SER	0	0.026	0.031	45.009	0.003	0.003	0.000	0.000	0.000	0.000
420	H	450	CYS	0	0.000	-0.035	47.117	0.000	0.000	0.000	0.000	0.000	0.000
421	H	451	THR	0	-0.007	-0.014	46.514	0.000	0.000	0.000	0.000	0.000	0.000
422	H	452	ALA	0	0.049	0.043	44.468	0.001	0.001	0.000	0.000	0.000	0.000
423	H	453	THR	0	-0.022	-0.013	46.075	-0.001	-0.001	0.000	0.000	0.000	0.000
424	H	454	PHE	0	-0.042	-0.030	49.344	0.001	0.001	0.000	0.000	0.000	0.000
425	H	455	SER	0	-0.037	-0.013	44.776	0.003	0.003	0.000	0.000	0.000	0.000
426	H	456	GLY	0	-0.036	0.001	45.146	-0.001	-0.001	0.000	0.000	0.000	0.000
427	H	457	LYS	1	0.917	0.953	37.695	0.069	0.069	0.000	0.000	0.000	0.000
428	H	458	ASN	0	0.028	0.039	43.122	-0.006	-0.006	0.000	0.000	0.000	0.000
429	H	459	PRO	0	-0.070	-0.029	43.305	0.002	0.002	0.000	0.000	0.000	0.000
430	H	460	ALA	0	0.007	-0.017	45.894	0.001	0.001	0.000	0.000	0.000	0.000
431	H	461	ASN	0	-0.024	-0.005	48.833	0.003	0.003	0.000	0.000	0.000	0.000
432	H	462	TRP	0	0.027	0.019	48.403	0.001	0.001	0.000	0.000	0.000	0.000
433	H	464	ASN	0	0.073	0.035	51.745	0.002	0.002	0.000	0.000	0.000	0.000
434	H	465	PRO	0	0.049	0.003	52.057	-0.001	-0.001	0.000	0.000	0.000	0.000
435	H	466	GLU	-1	-0.949	-0.961	53.438	-0.047	-0.047	0.000	0.000	0.000	0.000
436	H	467	PHE	0	0.024	-0.013	45.000	-0.002	-0.002	0.000	0.000	0.000	0.000
437	H	468	ASP	-1	-0.744	-0.884	48.539	-0.052	-0.052	0.000	0.000	0.000	0.000
438	H	469	LEU	0	-0.051	-0.017	48.836	0.000	0.000	0.000	0.000	0.000	0.000
439	H	470	LEU	0	-0.040	-0.021	47.886	0.000	0.000	0.000	0.000	0.000	0.000
440	H	471	LEU	0	0.016	0.008	43.685	-0.002	-0.002	0.000	0.000	0.000	0.000
441	H	472	THR	0	-0.038	-0.018	45.105	0.000	0.000	0.000	0.000	0.000	0.000
442	H	473	LYS	1	0.931	0.964	46.919	0.043	0.043	0.000	0.000	0.000	0.000
443	H	474	ALA	0	-0.001	0.009	43.146	0.000	0.000	0.000	0.000	0.000	0.000
444	H	475	LEU	0	-0.035	-0.029	40.059	-0.001	-0.001	0.000	0.000	0.000	0.000
445	H	476	ASP	-1	-0.985	-0.979	43.264	-0.036	-0.036	0.000	0.000	0.000	0.000
446	H	477	THR	0	-0.043	-0.003	43.997	0.002	0.002	0.000	0.000	0.000	0.000
447	H	478	THR	0	0.015	-0.020	41.355	-0.002	-0.002	0.000	0.000	0.000	0.000
448	H	479	ASP	-1	-0.849	-0.918	40.265	-0.062	-0.062	0.000	0.000	0.000	0.000
449	H	480	LEU	0	0.056	0.007	35.360	-0.001	-0.001	0.000	0.000	0.000	0.000
450	H	481	ASN	0	-0.083	-0.042	39.624	-0.007	-0.007	0.000	0.000	0.000	0.000
451	H	482	LEU	0	-0.015	-0.011	41.653	-0.001	-0.001	0.000	0.000	0.000	0.000
452	H	483	ARG	1	0.911	0.981	38.708	0.068	0.068	0.000	0.000	0.000	0.000
453	H	484	LYS	1	0.967	0.989	38.026	0.091	0.091	0.000	0.000	0.000	0.000
454	H	485	GLN	0	0.024	0.039	42.319	0.000	0.000	0.000	0.000	0.000	0.000
455	H	486	TYR	0	-0.004	-0.005	45.239	0.002	0.002	0.000	0.000	0.000	0.000
456	H	487	TYR	0	0.059	0.014	39.900	-0.001	-0.001	0.000	0.000	0.000	0.000
457	H	488	ASP	-1	-0.890	-0.934	43.210	-0.083	-0.083	0.000	0.000	0.000	0.000
458	H	489	ALA	0	-0.020	-0.012	44.921	0.000	0.000	0.000	0.000	0.000	0.000
459	H	490	ALA	0	0.020	0.005	44.531	0.001	0.001	0.000	0.000	0.000	0.000
460	H	491	GLN	0	0.022	0.001	41.084	-0.006	-0.006	0.000	0.000	0.000	0.000
461	H	492	SER	0	-0.013	-0.010	44.955	-0.001	-0.001	0.000	0.000	0.000	0.000
462	H	493	MET	0	0.013	0.022	48.294	0.001	0.001	0.000	0.000	0.000	0.000
463	H	494	ILE	0	-0.050	-0.023	44.486	0.001	0.001	0.000	0.000	0.000	0.000
464	H	495	ILE	0	-0.033	-0.030	45.156	0.000	0.000	0.000	0.000	0.000	0.000
465	H	496	GLU	-1	-0.931	-0.946	48.799	-0.054	-0.054	0.000	0.000	0.000	0.000
466	H	497	GLN	0	-0.042	-0.034	51.586	0.003	0.003	0.000	0.000	0.000	0.000
467	H	498	LEU	0	-0.073	-0.022	49.209	0.001	0.001	0.000	0.000	0.000	0.000
468	H	499	PRO	0	0.035	0.039	47.811	0.000	0.000	0.000	0.000	0.000	0.000
469	H	500	LEU	0	0.043	-0.002	43.127	0.000	0.000	0.000	0.000	0.000	0.000
470	H	501	TYR	0	-0.019	-0.012	45.886	-0.001	-0.001	0.000	0.000	0.000	0.000
471	H	502	PRO	0	-0.001	-0.017	41.225	-0.004	-0.004	0.000	0.000	0.000	0.000
472	H	503	ILE	0	0.001	0.017	39.900	0.000	0.000	0.000	0.000	0.000	0.000
473	H	504	ALA	0	-0.011	-0.025	36.419	-0.003	-0.003	0.000	0.000	0.000	0.000
474	H	505	HIS	0	-0.016	-0.010	32.864	0.006	0.006	0.000	0.000	0.000	0.000
475	H	506	GLY	0	0.025	0.042	30.839	-0.007	-0.007	0.000	0.000	0.000	0.000
476	H	507	MET	0	-0.075	-0.043	27.719	0.001	0.001	0.000	0.000	0.000	0.000
477	H	508	ARG	1	0.818	0.911	21.723	0.298	0.298	0.000	0.000	0.000	0.000
478	H	509	PHE	0	0.002	-0.009	22.400	0.010	0.010	0.000	0.000	0.000	0.000
479	H	510	GLN	0	-0.071	-0.066	15.579	0.003	0.003	0.000	0.000	0.000	0.000
480	H	511	ALA	0	0.011	0.019	17.158	0.029	0.029	0.000	0.000	0.000	0.000
481	H	512	SER	0	0.018	-0.003	12.493	-0.050	-0.050	0.000	0.000	0.000	0.000
482	H	513	SER	0	0.037	0.033	10.045	0.183	0.183	0.000	0.000	0.000	0.000
483	H	514	ALA	0	0.012	-0.026	12.060	-0.087	-0.087	0.000	0.000	0.000	0.000
484	H	515	ASP	-1	-0.937	-0.958	8.697	-1.307	-1.307	0.000	0.000	0.000	0.000
485	H	516	VAL	0	-0.110	-0.043	8.112	-0.205	-0.205	0.000	0.000	0.000	0.000
486	H	517	GLU	-1	-0.841	-0.920	9.700	-0.391	-0.391	0.000	0.000	0.000	0.000
487	H	518	GLY	0	-0.005	-0.012	10.854	-0.128	-0.128	0.000	0.000	0.000	0.000
488	H	519	ILE	0	-0.012	-0.016	9.829	-0.012	-0.012	0.000	0.000	0.000	0.000
489	H	520	THR	0	-0.008	0.012	13.859	0.003	0.003	0.000	0.000	0.000	0.000
490	H	521	LEU	0	-0.012	0.005	17.623	0.032	0.032	0.000	0.000	0.000	0.000
491	H	522	GLY	0	0.075	0.045	19.514	0.032	0.032	0.000	0.000	0.000	0.000
492	H	523	PRO	0	0.038	0.013	22.326	-0.008	-0.008	0.000	0.000	0.000	0.000
493	H	524	PHE	0	-0.006	-0.017	24.462	0.011	0.011	0.000	0.000	0.000	0.000
494	H	525	GLY	0	0.036	0.044	22.672	-0.014	-0.014	0.000	0.000	0.000	0.000
495	H	526	ALA	0	-0.029	-0.005	19.052	-0.027	-0.027	0.000	0.000	0.000	0.000
496	H	527	ILE	0	-0.001	0.003	14.058	-0.009	-0.009	0.000	0.000	0.000	0.000
497	H	528	SER	0	-0.026	-0.017	14.505	0.036	0.036	0.000	0.000	0.000	0.000
498	H	529	LEU	0	0.012	-0.006	8.611	-0.096	-0.096	0.000	0.000	0.000	0.000
499	H	530	ALA	0	-0.005	0.006	9.765	-0.068	-0.068	0.000	0.000	0.000	0.000
500	H	531	ASN	0	-0.046	-0.031	11.518	0.130	0.130	0.000	0.000	0.000	0.000
501	H	532	ALA	0	-0.004	0.006	7.803	-0.029	-0.029	0.000	0.000	0.000	0.000
502	H	533	ARG	1	0.872	0.924	7.282	0.676	0.676	0.000	0.000	0.000	0.000
503	H	534	LYS	1	0.971	1.008	3.449	5.471	5.764	0.006	-0.094	-0.205	0.000

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