FMO DATABASE

FMODB ID: VK551

Calculation Name: 4M97-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4M97

Chain ID: A

ChEMBL ID:
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UniProt ID: F0V9W9

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	465
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8892164.231344
FMO2-HF: Nuclear repulsion	8705014.386382
FMO2-HF: Total energy	-187149.844962
FMO2-MP2: Total energy	-187693.372992

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:42:SER)

Summations of interaction energy for fragment #1(A:42:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.454	0.438	-0.004	-0.351	-0.536	0.001

Interaction energy analysis for fragmet #1(A:42:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.012

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	44	ALA	0	0.035	0.028	3.878	-0.773	0.119	-0.004	-0.351	-0.536	0.001
4	A	45	ILE	0	0.033	0.024	5.715	0.666	0.666	0.000	0.000	0.000	0.000
5	A	46	PHE	0	0.025	0.002	8.672	0.103	0.103	0.000	0.000	0.000	0.000
6	A	47	SER	0	0.018	-0.014	11.060	0.067	0.067	0.000	0.000	0.000	0.000
7	A	48	ASP	-1	-0.859	-0.913	7.613	-1.193	-1.193	0.000	0.000	0.000	0.000
8	A	49	ARG	1	0.798	0.890	10.710	0.635	0.635	0.000	0.000	0.000	0.000
9	A	50	TYR	0	0.028	0.016	12.523	0.092	0.092	0.000	0.000	0.000	0.000
10	A	51	LYS	1	0.954	0.987	15.866	0.198	0.198	0.000	0.000	0.000	0.000
11	A	52	GLY	0	0.061	0.028	18.720	0.009	0.009	0.000	0.000	0.000	0.000
12	A	53	GLN	0	-0.095	-0.062	21.908	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	54	ARG	1	1.010	0.992	25.357	0.145	0.145	0.000	0.000	0.000	0.000
14	A	55	VAL	0	0.043	0.028	26.891	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	56	LEU	0	-0.081	-0.040	26.733	0.009	0.009	0.000	0.000	0.000	0.000
16	A	57	GLY	0	0.046	0.021	29.584	0.011	0.011	0.000	0.000	0.000	0.000
17	A	58	LYS	1	0.842	0.911	27.402	0.133	0.133	0.000	0.000	0.000	0.000
18	A	59	GLY	0	0.057	0.035	29.993	0.009	0.009	0.000	0.000	0.000	0.000
19	A	60	SER	0	-0.011	-0.017	30.214	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	61	PHE	0	-0.018	-0.020	26.249	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	62	GLY	0	0.037	0.023	25.413	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	63	GLU	-1	-0.790	-0.857	24.551	-0.164	-0.164	0.000	0.000	0.000	0.000
23	A	64	VAL	0	-0.006	-0.004	24.744	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	65	ILE	0	0.016	0.002	23.003	0.015	0.015	0.000	0.000	0.000	0.000
25	A	66	LEU	0	0.008	0.021	23.805	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	67	CYS	0	-0.049	-0.019	19.761	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	68	LYS	1	0.849	0.909	20.645	0.188	0.188	0.000	0.000	0.000	0.000
28	A	69	ASP	-1	-0.778	-0.879	16.494	-0.420	-0.420	0.000	0.000	0.000	0.000
29	A	70	LYS	1	0.787	0.855	14.072	0.491	0.491	0.000	0.000	0.000	0.000
30	A	71	ILE	0	-0.028	0.005	12.871	0.028	0.028	0.000	0.000	0.000	0.000
31	A	72	THR	0	-0.021	-0.033	17.405	0.039	0.039	0.000	0.000	0.000	0.000
32	A	73	GLY	0	-0.002	0.014	19.942	0.024	0.024	0.000	0.000	0.000	0.000
33	A	74	GLN	0	0.003	-0.004	19.977	0.027	0.027	0.000	0.000	0.000	0.000
34	A	75	GLU	-1	-0.803	-0.876	21.453	-0.183	-0.183	0.000	0.000	0.000	0.000
35	A	76	CYS	0	-0.054	-0.019	19.185	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	77	ALA	0	0.040	0.031	22.933	0.006	0.006	0.000	0.000	0.000	0.000
37	A	78	VAL	0	0.009	-0.015	18.956	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	79	LYS	1	0.801	0.888	21.843	0.170	0.170	0.000	0.000	0.000	0.000
39	A	80	VAL	0	0.012	0.010	19.394	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	81	ILE	0	-0.024	-0.016	20.508	0.028	0.028	0.000	0.000	0.000	0.000
41	A	82	SER	0	0.000	-0.022	20.408	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	83	LYS	1	0.765	0.864	14.929	0.255	0.255	0.000	0.000	0.000	0.000
43	A	84	ARG	1	0.813	0.917	21.246	0.174	0.174	0.000	0.000	0.000	0.000
44	A	85	GLN	0	-0.021	-0.015	24.327	0.018	0.018	0.000	0.000	0.000	0.000
45	A	86	VAL	0	-0.037	-0.006	25.429	0.008	0.008	0.000	0.000	0.000	0.000
46	A	87	LYS	1	0.851	0.916	24.612	0.080	0.080	0.000	0.000	0.000	0.000
47	A	88	GLN	0	0.013	-0.006	19.635	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	89	LYS	1	0.852	0.922	25.141	0.093	0.093	0.000	0.000	0.000	0.000
49	A	90	THR	0	-0.032	-0.001	23.854	0.005	0.005	0.000	0.000	0.000	0.000
50	A	91	ASP	-1	-0.796	-0.892	22.371	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	92	LYS	1	0.898	0.923	12.899	0.186	0.186	0.000	0.000	0.000	0.000
52	A	93	GLU	-1	-0.805	-0.867	18.169	-0.069	-0.069	0.000	0.000	0.000	0.000
53	A	94	SER	0	-0.011	-0.023	19.303	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	95	LEU	0	-0.036	0.000	19.154	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	96	LEU	0	0.014	-0.006	14.334	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	97	ARG	1	0.835	0.895	17.791	0.061	0.061	0.000	0.000	0.000	0.000
57	A	98	GLU	-1	-0.835	-0.894	20.247	-0.113	-0.113	0.000	0.000	0.000	0.000
58	A	99	VAL	0	-0.009	-0.007	16.832	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	100	GLN	0	-0.013	-0.016	16.209	-0.049	-0.049	0.000	0.000	0.000	0.000
60	A	101	LEU	0	-0.018	-0.007	18.610	0.007	0.007	0.000	0.000	0.000	0.000
61	A	102	LEU	0	-0.001	-0.018	22.045	0.006	0.006	0.000	0.000	0.000	0.000
62	A	103	LYS	1	0.885	0.941	14.206	0.456	0.456	0.000	0.000	0.000	0.000
63	A	104	GLN	0	-0.062	-0.007	20.193	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	105	LEU	0	-0.049	-0.003	22.472	0.020	0.020	0.000	0.000	0.000	0.000
65	A	106	ASP	-1	-0.817	-0.897	25.157	-0.161	-0.161	0.000	0.000	0.000	0.000
66	A	107	HIS	0	0.012	-0.009	27.784	0.008	0.008	0.000	0.000	0.000	0.000
67	A	108	PRO	0	0.050	0.017	31.337	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	109	ASN	0	-0.022	-0.013	33.527	0.005	0.005	0.000	0.000	0.000	0.000
69	A	110	ILE	0	-0.046	-0.024	28.566	0.003	0.003	0.000	0.000	0.000	0.000
70	A	111	MET	0	0.010	0.018	24.804	0.000	0.000	0.000	0.000	0.000	0.000
71	A	112	LYS	1	0.797	0.898	21.955	0.173	0.173	0.000	0.000	0.000	0.000
72	A	113	LEU	0	-0.028	-0.007	19.778	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	114	TYR	0	-0.010	-0.019	18.543	0.010	0.010	0.000	0.000	0.000	0.000
74	A	115	GLU	-1	-0.854	-0.920	14.056	-0.580	-0.580	0.000	0.000	0.000	0.000
75	A	116	PHE	0	0.009	-0.002	13.994	0.064	0.064	0.000	0.000	0.000	0.000
76	A	117	PHE	0	-0.001	0.009	10.031	-0.074	-0.074	0.000	0.000	0.000	0.000
77	A	118	GLU	-1	-0.753	-0.854	11.551	-0.145	-0.145	0.000	0.000	0.000	0.000
78	A	119	ASP	-1	-0.745	-0.839	10.862	-0.487	-0.487	0.000	0.000	0.000	0.000
79	A	120	LYS	1	0.951	0.962	12.503	0.187	0.187	0.000	0.000	0.000	0.000
80	A	121	GLY	0	-0.023	-0.007	14.584	0.039	0.039	0.000	0.000	0.000	0.000
81	A	122	TYR	0	-0.036	-0.039	16.269	0.033	0.033	0.000	0.000	0.000	0.000
82	A	123	TYR	0	-0.049	-0.044	15.459	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	124	TYR	0	-0.034	-0.036	14.433	0.025	0.025	0.000	0.000	0.000	0.000
84	A	125	LEU	0	-0.003	-0.006	17.065	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	126	VAL	0	0.008	0.007	16.348	0.022	0.022	0.000	0.000	0.000	0.000
86	A	127	GLY	0	0.027	0.009	19.388	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	128	GLU	-1	-0.738	-0.817	22.319	-0.146	-0.146	0.000	0.000	0.000	0.000
88	A	129	VAL	0	-0.032	-0.024	25.205	0.000	0.000	0.000	0.000	0.000	0.000
89	A	130	TYR	0	-0.020	-0.030	27.685	0.006	0.006	0.000	0.000	0.000	0.000
90	A	131	THR	0	-0.024	-0.021	31.511	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	132	GLY	0	0.016	0.011	34.139	0.005	0.005	0.000	0.000	0.000	0.000
92	A	133	GLY	0	-0.012	-0.003	35.660	0.005	0.005	0.000	0.000	0.000	0.000
93	A	134	GLU	-1	-0.807	-0.902	36.784	-0.084	-0.084	0.000	0.000	0.000	0.000
94	A	135	LEU	0	0.047	0.019	38.587	0.004	0.004	0.000	0.000	0.000	0.000
95	A	136	PHE	0	0.019	-0.005	41.264	0.004	0.004	0.000	0.000	0.000	0.000
96	A	137	ASP	-1	-0.777	-0.874	40.761	-0.071	-0.071	0.000	0.000	0.000	0.000
97	A	138	GLU	-1	-0.897	-0.920	42.707	-0.058	-0.058	0.000	0.000	0.000	0.000
98	A	139	ILE	0	0.047	0.023	44.528	0.003	0.003	0.000	0.000	0.000	0.000
99	A	140	ILE	0	0.013	0.018	45.943	0.003	0.003	0.000	0.000	0.000	0.000
100	A	141	SER	0	-0.050	-0.026	47.263	0.002	0.002	0.000	0.000	0.000	0.000
101	A	142	ARG	1	0.738	0.853	46.141	0.056	0.056	0.000	0.000	0.000	0.000
102	A	143	LYS	1	0.971	0.970	51.042	0.044	0.044	0.000	0.000	0.000	0.000
103	A	144	ARG	1	0.899	0.947	53.726	0.038	0.038	0.000	0.000	0.000	0.000
104	A	145	PHE	0	0.009	0.009	48.190	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	146	SER	0	0.010	-0.004	52.984	0.002	0.002	0.000	0.000	0.000	0.000
106	A	147	GLU	-1	-0.664	-0.812	52.716	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	148	VAL	0	0.031	0.029	51.438	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	149	ASP	-1	-0.832	-0.866	49.280	-0.047	-0.047	0.000	0.000	0.000	0.000
109	A	150	ALA	0	0.033	0.013	47.926	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	151	ALA	0	0.018	0.015	47.561	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	152	ARG	1	0.860	0.910	46.168	0.042	0.042	0.000	0.000	0.000	0.000
112	A	153	ILE	0	0.000	0.015	43.214	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	154	ILE	0	0.030	0.001	42.730	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	155	ARG	1	0.957	0.983	39.905	0.055	0.055	0.000	0.000	0.000	0.000
115	A	156	GLN	0	-0.002	0.000	39.249	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	157	VAL	0	0.017	0.016	38.564	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	158	LEU	0	0.053	0.016	38.567	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	159	SER	0	-0.030	0.010	38.061	0.001	0.001	0.000	0.000	0.000	0.000
119	A	160	GLY	0	0.048	0.030	34.919	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	161	ILE	0	-0.004	-0.006	34.623	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	162	THR	0	-0.016	-0.024	36.039	0.001	0.001	0.000	0.000	0.000	0.000
122	A	163	TYR	0	-0.057	-0.024	29.398	0.004	0.004	0.000	0.000	0.000	0.000
123	A	164	MET	0	0.033	0.025	27.900	0.001	0.001	0.000	0.000	0.000	0.000
124	A	165	HIS	1	0.827	0.894	32.138	0.067	0.067	0.000	0.000	0.000	0.000
125	A	166	LYS	1	0.894	0.955	34.482	0.063	0.063	0.000	0.000	0.000	0.000
126	A	167	ASN	0	-0.001	0.008	28.929	0.004	0.004	0.000	0.000	0.000	0.000
127	A	168	LYS	1	0.858	0.927	28.717	0.068	0.068	0.000	0.000	0.000	0.000
128	A	169	ILE	0	0.023	0.032	26.629	0.000	0.000	0.000	0.000	0.000	0.000
129	A	170	VAL	0	-0.012	-0.022	30.583	0.004	0.004	0.000	0.000	0.000	0.000
130	A	171	HIS	0	-0.046	-0.049	31.717	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	172	ARG	1	0.824	0.873	33.376	0.071	0.071	0.000	0.000	0.000	0.000
132	A	173	ASP	-1	-0.825	-0.849	34.146	-0.079	-0.079	0.000	0.000	0.000	0.000
133	A	174	LEU	0	-0.023	-0.003	36.224	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	175	LYS	1	0.930	0.952	34.946	0.097	0.097	0.000	0.000	0.000	0.000
135	A	176	PRO	0	0.026	0.005	38.182	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	177	GLU	-1	-0.802	-0.872	37.028	-0.083	-0.083	0.000	0.000	0.000	0.000
137	A	178	ASN	0	-0.055	-0.016	33.963	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	179	LEU	0	-0.051	-0.018	34.385	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	180	LEU	0	0.034	0.021	31.410	0.003	0.003	0.000	0.000	0.000	0.000
140	A	181	LEU	0	0.007	0.011	35.510	0.002	0.002	0.000	0.000	0.000	0.000
141	A	182	GLU	-1	-0.793	-0.895	33.206	-0.112	-0.112	0.000	0.000	0.000	0.000
142	A	183	SER	0	-0.043	-0.032	35.535	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	184	LYS	1	0.861	0.931	38.253	0.077	0.077	0.000	0.000	0.000	0.000
144	A	185	SER	0	0.027	0.026	41.476	0.003	0.003	0.000	0.000	0.000	0.000
145	A	186	LYS	1	0.876	0.937	43.438	0.046	0.046	0.000	0.000	0.000	0.000
146	A	187	ASP	-1	-0.935	-0.986	44.349	-0.058	-0.058	0.000	0.000	0.000	0.000
147	A	188	ALA	0	-0.011	0.011	39.296	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	189	ASN	0	-0.003	-0.003	35.982	0.005	0.005	0.000	0.000	0.000	0.000
149	A	190	ILE	0	-0.023	-0.006	37.245	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	191	ARG	1	0.713	0.822	29.150	0.120	0.120	0.000	0.000	0.000	0.000
151	A	192	ILE	0	-0.043	-0.013	32.859	0.000	0.000	0.000	0.000	0.000	0.000
152	A	193	ILE	0	0.049	0.026	29.288	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	194	ASP	-1	-0.800	-0.890	27.985	-0.132	-0.132	0.000	0.000	0.000	0.000
154	A	195	PHE	0	0.033	0.009	29.022	0.005	0.005	0.000	0.000	0.000	0.000
155	A	196	GLY	0	0.038	0.029	27.555	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	197	LEU	0	-0.030	-0.011	24.165	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	198	SER	0	0.020	-0.011	27.087	0.002	0.002	0.000	0.000	0.000	0.000
158	A	199	THR	0	-0.008	0.005	27.735	0.008	0.008	0.000	0.000	0.000	0.000
159	A	200	HIS	1	0.763	0.849	24.103	0.123	0.123	0.000	0.000	0.000	0.000
160	A	201	PHE	0	0.029	0.024	20.923	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	202	GLU	-1	-0.809	-0.895	26.851	-0.078	-0.078	0.000	0.000	0.000	0.000
162	A	203	ALA	0	0.002	0.003	29.574	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	204	SER	0	-0.070	-0.075	31.368	0.005	0.005	0.000	0.000	0.000	0.000
164	A	205	LYS	1	0.986	0.976	32.782	0.067	0.067	0.000	0.000	0.000	0.000
165	A	206	LYS	1	0.833	0.925	30.888	0.105	0.105	0.000	0.000	0.000	0.000
166	A	207	MET	0	0.065	0.038	36.939	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	208	LYS	1	0.959	0.987	35.825	0.083	0.083	0.000	0.000	0.000	0.000
168	A	209	ASP	-1	-0.808	-0.871	33.375	-0.098	-0.098	0.000	0.000	0.000	0.000
169	A	210	LYS	1	0.765	0.867	35.471	0.058	0.058	0.000	0.000	0.000	0.000
170	A	211	ILE	0	0.035	0.040	38.122	0.003	0.003	0.000	0.000	0.000	0.000
171	A	212	GLY	0	0.035	0.012	40.790	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	213	THR	0	-0.067	-0.060	37.664	0.002	0.002	0.000	0.000	0.000	0.000
173	A	214	ALA	0	0.014	0.003	40.744	0.001	0.001	0.000	0.000	0.000	0.000
174	A	215	TYR	0	-0.007	-0.018	43.998	0.003	0.003	0.000	0.000	0.000	0.000
175	A	216	TYR	0	-0.002	-0.009	41.641	0.002	0.002	0.000	0.000	0.000	0.000
176	A	217	ILE	0	0.015	0.034	39.751	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	218	ALA	0	0.033	0.017	42.044	0.003	0.003	0.000	0.000	0.000	0.000
178	A	219	PRO	0	0.007	-0.002	43.698	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	220	GLU	-1	-0.719	-0.846	42.268	-0.047	-0.047	0.000	0.000	0.000	0.000
180	A	221	VAL	0	-0.047	-0.026	38.656	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	222	LEU	0	-0.053	-0.014	40.944	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	223	HIS	0	-0.037	-0.015	43.450	0.000	0.000	0.000	0.000	0.000	0.000
183	A	224	GLY	0	-0.013	-0.001	40.190	0.002	0.002	0.000	0.000	0.000	0.000
184	A	225	THR	0	-0.061	-0.024	39.732	0.000	0.000	0.000	0.000	0.000	0.000
185	A	226	TYR	0	-0.009	-0.020	33.650	0.001	0.001	0.000	0.000	0.000	0.000
186	A	227	ASP	-1	-0.788	-0.890	37.931	-0.047	-0.047	0.000	0.000	0.000	0.000
187	A	228	GLU	-1	-0.863	-0.963	36.976	-0.053	-0.053	0.000	0.000	0.000	0.000
188	A	229	LYS	1	0.815	0.899	38.110	0.038	0.038	0.000	0.000	0.000	0.000
189	A	230	CYS	0	-0.045	0.004	38.349	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	231	ASP	-1	-0.687	-0.826	36.049	-0.076	-0.076	0.000	0.000	0.000	0.000
191	A	232	VAL	0	-0.049	-0.008	39.483	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	233	TRP	0	0.051	0.037	42.761	0.002	0.002	0.000	0.000	0.000	0.000
193	A	234	SER	0	-0.025	-0.025	40.738	0.000	0.000	0.000	0.000	0.000	0.000
194	A	235	THR	0	-0.030	-0.049	41.274	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	236	GLY	0	0.018	0.014	43.317	0.001	0.001	0.000	0.000	0.000	0.000
196	A	237	VAL	0	-0.024	-0.004	45.314	0.002	0.002	0.000	0.000	0.000	0.000
197	A	238	ILE	0	-0.012	-0.003	41.091	0.001	0.001	0.000	0.000	0.000	0.000
198	A	239	LEU	0	-0.007	0.000	45.650	0.001	0.001	0.000	0.000	0.000	0.000
199	A	240	TYR	0	-0.001	-0.024	48.252	0.002	0.002	0.000	0.000	0.000	0.000
200	A	241	ILE	0	0.001	0.020	46.966	0.002	0.002	0.000	0.000	0.000	0.000
201	A	242	LEU	0	-0.012	-0.013	45.522	0.001	0.001	0.000	0.000	0.000	0.000
202	A	243	LEU	0	-0.026	-0.008	49.759	0.001	0.001	0.000	0.000	0.000	0.000
203	A	244	SER	0	-0.051	-0.032	53.055	0.002	0.002	0.000	0.000	0.000	0.000
204	A	245	GLY	0	0.059	0.017	51.593	0.001	0.001	0.000	0.000	0.000	0.000
205	A	246	CYS	0	-0.064	-0.022	52.525	0.000	0.000	0.000	0.000	0.000	0.000
206	A	247	PRO	0	0.017	-0.003	49.235	0.000	0.000	0.000	0.000	0.000	0.000
207	A	248	PRO	0	-0.025	0.010	49.685	0.002	0.002	0.000	0.000	0.000	0.000
208	A	249	PHE	0	-0.008	-0.006	48.690	0.002	0.002	0.000	0.000	0.000	0.000
209	A	250	ASN	0	0.058	0.005	50.225	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	251	GLY	0	-0.004	-0.012	52.008	0.002	0.002	0.000	0.000	0.000	0.000
211	A	252	ALA	0	0.039	0.025	51.921	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	253	ASN	0	0.076	0.049	49.317	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	254	GLU	-1	-0.752	-0.863	42.366	-0.056	-0.056	0.000	0.000	0.000	0.000
214	A	255	TYR	0	0.038	0.013	46.936	0.001	0.001	0.000	0.000	0.000	0.000
215	A	256	ASP	-1	-0.837	-0.914	49.065	-0.035	-0.035	0.000	0.000	0.000	0.000
216	A	257	ILE	0	-0.068	-0.012	47.408	0.001	0.001	0.000	0.000	0.000	0.000
217	A	258	LEU	0	0.032	0.008	44.077	0.001	0.001	0.000	0.000	0.000	0.000
218	A	259	LYS	1	0.864	0.928	48.215	0.036	0.036	0.000	0.000	0.000	0.000
219	A	260	LYS	1	0.801	0.908	51.619	0.037	0.037	0.000	0.000	0.000	0.000
220	A	261	VAL	0	0.017	0.019	46.178	0.001	0.001	0.000	0.000	0.000	0.000
221	A	262	GLU	-1	-0.783	-0.876	49.189	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	263	LYS	1	0.784	0.878	50.251	0.033	0.033	0.000	0.000	0.000	0.000
223	A	264	GLY	0	0.002	0.005	51.835	0.001	0.001	0.000	0.000	0.000	0.000
224	A	265	LYS	1	0.923	0.965	52.854	0.028	0.028	0.000	0.000	0.000	0.000
225	A	266	TYR	0	-0.007	-0.002	53.138	0.000	0.000	0.000	0.000	0.000	0.000
226	A	267	THR	0	-0.003	-0.007	56.303	0.001	0.001	0.000	0.000	0.000	0.000
227	A	268	PHE	0	0.062	0.020	55.880	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	269	GLU	-1	-0.901	-0.943	60.102	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	270	LEU	0	-0.015	-0.004	57.413	0.001	0.001	0.000	0.000	0.000	0.000
230	A	271	PRO	0	0.015	-0.007	61.748	0.000	0.000	0.000	0.000	0.000	0.000
231	A	272	GLN	0	0.026	0.001	57.252	0.002	0.002	0.000	0.000	0.000	0.000
232	A	273	TRP	0	0.061	0.025	53.857	0.000	0.000	0.000	0.000	0.000	0.000
233	A	274	LYS	1	0.849	0.927	60.363	0.027	0.027	0.000	0.000	0.000	0.000
234	A	275	LYS	1	0.886	0.951	61.338	0.029	0.029	0.000	0.000	0.000	0.000
235	A	276	VAL	0	0.001	0.021	56.388	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	277	SER	0	-0.005	-0.033	57.085	0.001	0.001	0.000	0.000	0.000	0.000
237	A	278	GLU	-1	-0.755	-0.869	58.935	-0.029	-0.029	0.000	0.000	0.000	0.000
238	A	279	SER	0	-0.026	-0.050	56.543	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	280	ALA	0	0.032	0.017	54.060	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	281	LYS	1	0.817	0.905	54.075	0.029	0.029	0.000	0.000	0.000	0.000
241	A	282	ASP	-1	-0.820	-0.888	55.819	-0.031	-0.031	0.000	0.000	0.000	0.000
242	A	283	LEU	0	0.005	0.012	48.764	0.000	0.000	0.000	0.000	0.000	0.000
243	A	284	ILE	0	0.021	-0.002	51.083	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	285	ARG	1	0.815	0.900	51.573	0.029	0.029	0.000	0.000	0.000	0.000
245	A	286	LYS	1	0.856	0.931	51.250	0.030	0.030	0.000	0.000	0.000	0.000
246	A	287	MET	0	-0.031	-0.012	45.213	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	288	LEU	0	-0.029	-0.008	47.583	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	289	THR	0	-0.005	-0.002	49.998	0.002	0.002	0.000	0.000	0.000	0.000
249	A	290	TYR	0	-0.033	-0.020	49.329	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	291	VAL	0	0.038	0.018	48.732	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	292	PRO	0	0.065	0.032	44.116	0.001	0.001	0.000	0.000	0.000	0.000
252	A	293	SER	0	0.004	0.002	46.258	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	294	MET	0	-0.002	-0.007	47.355	0.000	0.000	0.000	0.000	0.000	0.000
254	A	295	ARG	1	0.681	0.818	43.947	0.045	0.045	0.000	0.000	0.000	0.000
255	A	296	ILE	0	0.008	0.023	46.682	0.000	0.000	0.000	0.000	0.000	0.000
256	A	297	SER	0	0.019	-0.030	42.550	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	298	ALA	0	0.009	-0.019	40.204	0.001	0.001	0.000	0.000	0.000	0.000
258	A	299	ARG	1	0.813	0.878	41.600	0.041	0.041	0.000	0.000	0.000	0.000
259	A	300	ASP	-1	-0.800	-0.876	43.064	-0.038	-0.038	0.000	0.000	0.000	0.000
260	A	301	ALA	0	-0.016	-0.005	45.077	0.001	0.001	0.000	0.000	0.000	0.000
261	A	302	LEU	0	-0.067	-0.037	41.230	0.000	0.000	0.000	0.000	0.000	0.000
262	A	303	ASP	-1	-0.806	-0.877	45.908	-0.036	-0.036	0.000	0.000	0.000	0.000
263	A	304	HIS	0	-0.021	0.008	48.802	0.001	0.001	0.000	0.000	0.000	0.000
264	A	305	GLU	-1	-0.819	-0.871	51.259	-0.030	-0.030	0.000	0.000	0.000	0.000
265	A	306	TRP	0	0.023	0.003	49.090	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	307	ILE	0	0.011	0.011	46.736	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	308	GLN	0	-0.035	-0.007	49.856	0.000	0.000	0.000	0.000	0.000	0.000
268	A	309	THR	0	-0.059	-0.032	51.512	0.002	0.002	0.000	0.000	0.000	0.000
269	A	310	TYR	0	-0.011	-0.030	52.536	0.000	0.000	0.000	0.000	0.000	0.000
270	A	311	THR	0	-0.083	-0.075	47.253	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	312	LYS	1	0.892	0.971	49.180	0.031	0.031	0.000	0.000	0.000	0.000
272	A	313	GLU	-1	-0.912	-0.951	48.101	-0.040	-0.040	0.000	0.000	0.000	0.000
273	A	314	GLN	0	-0.007	0.000	50.646	0.000	0.000	0.000	0.000	0.000	0.000
274	A	315	ILE	0	-0.014	-0.010	53.480	0.000	0.000	0.000	0.000	0.000	0.000
275	A	316	SER	0	0.000	-0.007	55.875	0.001	0.001	0.000	0.000	0.000	0.000
276	A	317	VAL	0	-0.021	-0.006	57.080	0.001	0.001	0.000	0.000	0.000	0.000
277	A	318	ASP	-1	-0.866	-0.927	59.360	-0.028	-0.028	0.000	0.000	0.000	0.000
278	A	319	VAL	0	-0.028	-0.017	56.084	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	320	PRO	0	0.036	0.028	58.780	0.000	0.000	0.000	0.000	0.000	0.000
280	A	321	SER	0	-0.066	-0.078	57.713	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	322	LEU	0	-0.002	-0.005	54.425	0.001	0.001	0.000	0.000	0.000	0.000
282	A	323	ASP	-1	-0.801	-0.882	56.527	-0.037	-0.037	0.000	0.000	0.000	0.000
283	A	324	ASN	0	-0.013	-0.006	57.286	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	325	ALA	0	0.067	0.039	53.867	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	326	ILE	0	-0.010	0.001	51.977	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	327	LEU	0	-0.026	-0.014	53.011	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	328	ASN	0	-0.032	-0.014	54.570	0.000	0.000	0.000	0.000	0.000	0.000
288	A	329	ILE	0	-0.002	-0.004	48.130	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	330	ARG	1	0.830	0.906	49.584	0.043	0.043	0.000	0.000	0.000	0.000
290	A	331	GLN	0	0.055	0.042	50.709	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	332	PHE	0	0.000	0.009	45.492	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	333	GLN	0	-0.023	-0.038	42.062	0.000	0.000	0.000	0.000	0.000	0.000
293	A	334	GLY	0	0.031	0.018	46.166	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	335	THR	0	0.016	-0.010	47.942	0.000	0.000	0.000	0.000	0.000	0.000
295	A	336	GLN	0	-0.032	-0.003	43.412	0.001	0.001	0.000	0.000	0.000	0.000
296	A	337	LYS	1	0.829	0.894	39.254	0.077	0.077	0.000	0.000	0.000	0.000
297	A	338	LEU	0	0.037	0.030	43.588	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	339	ALA	0	0.036	0.020	45.288	0.000	0.000	0.000	0.000	0.000	0.000
299	A	340	GLN	0	-0.084	-0.068	39.697	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	341	ALA	0	0.000	-0.002	40.948	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	342	ALA	0	0.051	0.026	42.426	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	343	LEU	0	0.023	0.007	40.865	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	344	LEU	0	-0.100	-0.061	35.992	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	345	TYR	0	0.020	0.021	39.098	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	346	MET	0	0.036	0.039	41.352	0.000	0.000	0.000	0.000	0.000	0.000
306	A	347	GLY	0	-0.028	-0.010	38.285	0.000	0.000	0.000	0.000	0.000	0.000
307	A	348	SER	0	-0.065	-0.016	37.105	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	349	LYS	1	0.974	1.004	38.153	0.059	0.059	0.000	0.000	0.000	0.000
309	A	350	LEU	0	0.026	0.003	39.399	0.000	0.000	0.000	0.000	0.000	0.000
310	A	351	THR	0	-0.100	-0.065	34.390	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	352	SER	0	0.023	-0.012	35.473	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	353	GLN	0	-0.017	0.007	37.955	0.004	0.004	0.000	0.000	0.000	0.000
313	A	354	ASP	-1	-0.867	-0.926	34.771	-0.076	-0.076	0.000	0.000	0.000	0.000
314	A	355	GLU	-1	-0.776	-0.866	34.186	-0.087	-0.087	0.000	0.000	0.000	0.000
315	A	356	THR	0	0.063	0.020	36.840	0.001	0.001	0.000	0.000	0.000	0.000
316	A	357	LYS	1	0.917	0.978	39.947	0.051	0.051	0.000	0.000	0.000	0.000
317	A	358	GLU	-1	-0.830	-0.924	34.184	-0.061	-0.061	0.000	0.000	0.000	0.000
318	A	359	LEU	0	-0.002	0.014	34.210	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	360	THR	0	0.027	0.006	36.561	0.001	0.001	0.000	0.000	0.000	0.000
320	A	361	ALA	0	-0.028	-0.011	37.640	0.002	0.002	0.000	0.000	0.000	0.000
321	A	362	ILE	0	-0.067	-0.031	31.978	0.002	0.002	0.000	0.000	0.000	0.000
322	A	363	PHE	0	0.046	0.017	34.814	0.001	0.001	0.000	0.000	0.000	0.000
323	A	364	HIS	0	0.018	0.014	37.745	0.002	0.002	0.000	0.000	0.000	0.000
324	A	365	LYS	1	0.784	0.883	34.880	0.060	0.060	0.000	0.000	0.000	0.000
325	A	366	MET	0	-0.036	0.000	32.557	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	367	ASP	-1	-0.712	-0.832	36.768	-0.037	-0.037	0.000	0.000	0.000	0.000
327	A	368	LYS	1	0.751	0.855	37.418	0.048	0.048	0.000	0.000	0.000	0.000
328	A	369	ASN	0	-0.169	-0.110	40.988	0.004	0.004	0.000	0.000	0.000	0.000
329	A	370	GLY	0	-0.030	0.000	44.177	0.002	0.002	0.000	0.000	0.000	0.000
330	A	371	ASP	-1	-0.807	-0.885	45.316	-0.034	-0.034	0.000	0.000	0.000	0.000
331	A	372	GLY	0	0.009	0.017	45.232	0.000	0.000	0.000	0.000	0.000	0.000
332	A	373	GLN	0	-0.083	-0.056	43.932	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	374	LEU	0	-0.037	-0.012	37.242	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	375	ASP	-1	-0.744	-0.865	36.598	-0.056	-0.056	0.000	0.000	0.000	0.000
335	A	376	ARG	1	0.762	0.840	32.240	0.075	0.075	0.000	0.000	0.000	0.000
336	A	377	ALA	0	-0.053	-0.031	32.572	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	378	GLU	-1	-0.776	-0.891	32.495	-0.057	-0.057	0.000	0.000	0.000	0.000
338	A	379	LEU	0	0.027	0.013	33.973	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	380	ILE	0	-0.032	-0.028	29.628	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	381	GLU	-1	-0.971	-0.982	28.470	-0.090	-0.090	0.000	0.000	0.000	0.000
341	A	382	GLY	0	0.070	0.016	29.598	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	383	TYR	0	0.006	-0.004	31.802	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	384	LYS	1	0.833	0.910	25.879	0.116	0.116	0.000	0.000	0.000	0.000
344	A	385	GLU	-1	-0.775	-0.859	26.909	-0.113	-0.113	0.000	0.000	0.000	0.000
345	A	386	LEU	0	0.014	-0.001	28.336	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	387	MET	0	-0.071	-0.033	26.847	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	388	LYS	1	0.741	0.856	23.534	0.102	0.102	0.000	0.000	0.000	0.000
348	A	389	MET	0	-0.076	-0.026	25.029	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	390	LYS	1	0.821	0.933	27.818	0.100	0.100	0.000	0.000	0.000	0.000
350	A	391	GLY	0	-0.005	-0.011	28.463	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	392	GLN	0	-0.032	-0.030	24.027	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	393	ASP	-1	-0.829	-0.887	23.456	-0.177	-0.177	0.000	0.000	0.000	0.000
353	A	394	ALA	0	0.055	0.055	24.337	0.012	0.012	0.000	0.000	0.000	0.000
354	A	395	SER	0	-0.042	-0.032	24.371	-0.014	-0.014	0.000	0.000	0.000	0.000
355	A	396	MET	0	-0.038	-0.022	19.278	-0.018	-0.018	0.000	0.000	0.000	0.000
356	A	397	LEU	0	-0.045	-0.030	21.951	-0.013	-0.013	0.000	0.000	0.000	0.000
357	A	398	ASP	-1	-0.819	-0.909	24.628	-0.133	-0.133	0.000	0.000	0.000	0.000
358	A	399	ALA	0	0.019	-0.003	23.101	0.009	0.009	0.000	0.000	0.000	0.000
359	A	400	SER	0	-0.045	-0.029	22.910	0.003	0.003	0.000	0.000	0.000	0.000
360	A	401	ALA	0	-0.014	-0.008	25.492	0.009	0.009	0.000	0.000	0.000	0.000
361	A	402	VAL	0	0.005	0.010	28.782	0.008	0.008	0.000	0.000	0.000	0.000
362	A	403	GLU	-1	-0.805	-0.882	28.693	-0.096	-0.096	0.000	0.000	0.000	0.000
363	A	404	HIS	0	0.015	0.002	30.730	0.009	0.009	0.000	0.000	0.000	0.000
364	A	405	GLU	-1	-0.851	-0.919	32.795	-0.078	-0.078	0.000	0.000	0.000	0.000
365	A	406	VAL	0	0.022	0.013	33.510	0.005	0.005	0.000	0.000	0.000	0.000
366	A	407	ASP	-1	-0.761	-0.848	35.294	-0.069	-0.069	0.000	0.000	0.000	0.000
367	A	408	GLN	0	-0.056	-0.025	37.023	0.006	0.006	0.000	0.000	0.000	0.000
368	A	409	VAL	0	-0.030	-0.001	38.818	0.003	0.003	0.000	0.000	0.000	0.000
369	A	410	LEU	0	0.022	-0.002	37.994	0.003	0.003	0.000	0.000	0.000	0.000
370	A	411	ASP	-1	-0.896	-0.943	41.393	-0.049	-0.049	0.000	0.000	0.000	0.000
371	A	412	ALA	0	-0.036	-0.024	43.445	0.003	0.003	0.000	0.000	0.000	0.000
372	A	413	VAL	0	-0.026	-0.015	43.505	0.002	0.002	0.000	0.000	0.000	0.000
373	A	414	ASP	-1	-0.782	-0.881	43.992	-0.041	-0.041	0.000	0.000	0.000	0.000
374	A	415	PHE	0	-0.025	0.009	45.205	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	416	ASP	-1	-0.931	-0.965	46.740	-0.036	-0.036	0.000	0.000	0.000	0.000
376	A	417	LYS	1	0.679	0.831	42.118	0.050	0.050	0.000	0.000	0.000	0.000
377	A	418	ASN	0	-0.031	-0.017	44.825	0.002	0.002	0.000	0.000	0.000	0.000
378	A	419	GLY	0	-0.052	-0.028	41.920	0.001	0.001	0.000	0.000	0.000	0.000
379	A	420	TYR	0	-0.137	-0.072	41.562	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	421	ILE	0	0.021	0.006	40.932	0.001	0.001	0.000	0.000	0.000	0.000
381	A	422	GLU	-1	-0.828	-0.909	43.256	-0.038	-0.038	0.000	0.000	0.000	0.000
382	A	423	TYR	0	-0.082	-0.064	40.514	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	424	SER	0	-0.023	-0.009	42.312	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	425	GLU	-1	-0.867	-0.931	44.947	-0.042	-0.042	0.000	0.000	0.000	0.000
385	A	426	PHE	0	0.002	0.006	36.947	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	427	VAL	0	-0.014	-0.021	39.173	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	428	THR	0	-0.046	-0.025	41.156	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	429	VAL	0	0.081	0.038	42.941	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	430	ALA	0	-0.003	0.001	38.065	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	431	MET	0	-0.071	-0.036	36.888	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	432	ASP	-1	-0.871	-0.918	41.122	-0.051	-0.051	0.000	0.000	0.000	0.000
392	A	433	ARG	1	0.789	0.874	38.031	0.072	0.072	0.000	0.000	0.000	0.000
393	A	434	LYS	1	0.820	0.888	34.074	0.088	0.088	0.000	0.000	0.000	0.000
394	A	435	THR	0	-0.035	-0.024	39.486	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	436	LEU	0	0.024	0.017	42.572	0.000	0.000	0.000	0.000	0.000	0.000
396	A	437	LEU	0	0.027	0.010	38.166	0.000	0.000	0.000	0.000	0.000	0.000
397	A	438	SER	0	-0.044	-0.039	39.782	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	439	ARG	1	0.839	0.909	41.636	0.047	0.047	0.000	0.000	0.000	0.000
399	A	440	GLU	-1	-0.810	-0.882	43.423	-0.066	-0.066	0.000	0.000	0.000	0.000
400	A	441	ARG	1	0.867	0.919	37.278	0.082	0.082	0.000	0.000	0.000	0.000
401	A	442	LEU	0	-0.012	0.007	42.838	0.000	0.000	0.000	0.000	0.000	0.000
402	A	443	GLU	-1	-0.806	-0.899	45.435	-0.045	-0.045	0.000	0.000	0.000	0.000
403	A	444	ARG	1	0.804	0.873	41.545	0.069	0.069	0.000	0.000	0.000	0.000
404	A	445	ALA	0	-0.026	-0.011	44.635	0.000	0.000	0.000	0.000	0.000	0.000
405	A	446	PHE	0	0.014	0.003	46.617	0.001	0.001	0.000	0.000	0.000	0.000
406	A	447	ARG	1	0.782	0.883	50.151	0.045	0.045	0.000	0.000	0.000	0.000
407	A	448	MET	0	-0.070	-0.015	45.713	0.000	0.000	0.000	0.000	0.000	0.000
408	A	449	PHE	0	-0.031	-0.020	50.417	0.000	0.000	0.000	0.000	0.000	0.000
409	A	450	ASP	-1	-0.776	-0.866	51.985	-0.038	-0.038	0.000	0.000	0.000	0.000
410	A	451	SER	0	-0.052	-0.029	54.221	0.001	0.001	0.000	0.000	0.000	0.000
411	A	452	ASP	-1	-0.955	-0.988	55.629	-0.036	-0.036	0.000	0.000	0.000	0.000
412	A	453	ASN	0	-0.115	-0.068	56.147	0.001	0.001	0.000	0.000	0.000	0.000
413	A	454	SER	0	-0.006	0.014	58.740	0.001	0.001	0.000	0.000	0.000	0.000
414	A	455	GLY	0	-0.007	-0.011	57.979	0.001	0.001	0.000	0.000	0.000	0.000
415	A	456	LYS	1	0.776	0.864	57.935	0.031	0.031	0.000	0.000	0.000	0.000
416	A	457	ILE	0	-0.018	0.005	53.607	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	458	SER	0	0.018	-0.027	57.817	0.001	0.001	0.000	0.000	0.000	0.000
418	A	459	SER	0	0.004	-0.030	58.294	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	460	SER	0	-0.039	-0.023	58.544	0.000	0.000	0.000	0.000	0.000	0.000
420	A	461	GLU	-1	-0.803	-0.852	55.560	-0.038	-0.038	0.000	0.000	0.000	0.000
421	A	462	LEU	0	0.027	0.020	54.127	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	463	ALA	0	-0.017	-0.019	53.642	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	464	THR	0	-0.059	-0.026	52.397	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	465	ILE	0	0.010	0.003	48.849	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	466	PHE	0	0.018	0.006	48.952	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	467	GLY	0	0.016	0.025	49.409	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	468	VAL	0	-0.032	-0.027	46.032	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	469	SER	0	-0.074	-0.062	45.153	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	470	ASP	-1	-0.965	-0.991	45.377	-0.049	-0.049	0.000	0.000	0.000	0.000
430	A	471	VAL	0	-0.035	-0.007	46.961	0.000	0.000	0.000	0.000	0.000	0.000
431	A	472	ASP	-1	-0.760	-0.877	49.018	-0.034	-0.034	0.000	0.000	0.000	0.000
432	A	473	SER	0	0.009	0.015	52.141	0.000	0.000	0.000	0.000	0.000	0.000
433	A	474	GLU	-1	-0.917	-0.956	55.530	-0.029	-0.029	0.000	0.000	0.000	0.000
434	A	475	THR	0	-0.049	-0.045	51.550	0.000	0.000	0.000	0.000	0.000	0.000
435	A	476	TRP	0	0.031	0.014	52.742	0.001	0.001	0.000	0.000	0.000	0.000
436	A	477	LYS	1	0.837	0.915	54.476	0.034	0.034	0.000	0.000	0.000	0.000
437	A	478	ASN	0	-0.022	-0.010	57.303	0.002	0.002	0.000	0.000	0.000	0.000
438	A	479	VAL	0	0.008	0.006	52.912	0.001	0.001	0.000	0.000	0.000	0.000
439	A	480	LEU	0	-0.009	-0.004	56.202	0.000	0.000	0.000	0.000	0.000	0.000
440	A	481	ALA	0	0.036	0.026	58.207	0.001	0.001	0.000	0.000	0.000	0.000
441	A	482	GLU	-1	-0.893	-0.935	56.400	-0.033	-0.033	0.000	0.000	0.000	0.000
442	A	483	VAL	0	-0.045	-0.018	55.542	0.001	0.001	0.000	0.000	0.000	0.000
443	A	484	ASP	-1	-0.809	-0.911	58.704	-0.029	-0.029	0.000	0.000	0.000	0.000
444	A	485	LYS	1	0.768	0.883	62.120	0.029	0.029	0.000	0.000	0.000	0.000
445	A	486	ASN	0	-0.081	-0.052	65.153	0.001	0.001	0.000	0.000	0.000	0.000
446	A	487	ASN	0	0.033	0.034	62.680	0.000	0.000	0.000	0.000	0.000	0.000
447	A	488	ASP	-1	-0.910	-0.948	64.679	-0.025	-0.025	0.000	0.000	0.000	0.000
448	A	489	GLY	0	-0.031	-0.014	63.513	0.000	0.000	0.000	0.000	0.000	0.000
449	A	490	GLU	-1	-0.906	-0.942	60.877	-0.032	-0.032	0.000	0.000	0.000	0.000
450	A	491	VAL	0	0.031	0.023	56.255	0.000	0.000	0.000	0.000	0.000	0.000
451	A	492	ASP	-1	-0.744	-0.891	56.902	-0.040	-0.040	0.000	0.000	0.000	0.000
452	A	493	PHE	0	-0.065	-0.027	48.263	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	494	ASP	-1	-0.802	-0.881	52.708	-0.043	-0.043	0.000	0.000	0.000	0.000
454	A	495	GLU	-1	-0.818	-0.901	53.794	-0.035	-0.035	0.000	0.000	0.000	0.000
455	A	496	PHE	0	0.053	0.014	48.761	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	497	GLN	0	-0.011	-0.009	48.305	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	498	GLN	0	-0.044	-0.034	49.918	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	499	MET	0	-0.033	-0.010	52.040	0.000	0.000	0.000	0.000	0.000	0.000
459	A	500	LEU	0	-0.043	-0.020	46.252	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	501	LEU	0	-0.023	-0.018	46.400	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	502	LYS	1	0.845	0.911	48.278	0.036	0.036	0.000	0.000	0.000	0.000
462	A	503	LEU	0	-0.027	-0.012	48.349	0.000	0.000	0.000	0.000	0.000	0.000
463	A	504	CYS	0	-0.090	-0.028	43.806	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	505	GLY	0	0.007	0.018	45.250	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	506	ASN	0	-0.057	-0.038	44.046	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:SER)