FMO DATABASE

FMODB ID: R5N98

Calculation Name: 3MSV-A-Xray317

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: 3MSV

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9USJ7

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	356
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5560272.450677
FMO2-HF: Nuclear repulsion	5420639.094687
FMO2-HF: Total energy	-139633.355989
FMO2-MP2: Total energy	-140047.171263

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:12:ACE )

Summations of interaction energy for fragment #1(A:12:ACE )

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.
11.386	1.281	9.926	2.316	-2.136	0.003

Interaction energy analysis for fragmet #1(A:12:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.098 / q_NPA : -0.010

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	14	SER	0	0.062	0.021	3.622	1.355	2.021	-0.017	-0.128	-0.521	0.000
4	A	15	LEU	0	0.039	0.010	6.955	0.245	0.245	0.000	0.000	0.000	0.000
5	A	16	LYN	0	-0.013	0.035	2.137	8.021	-2.858	9.943	2.452	-1.515	0.003
6	A	17	LYS	1	0.962	0.984	4.925	0.304	0.412	0.000	-0.008	-0.100	0.000
7	A	18	GLN	0	0.085	0.042	6.475	0.118	0.118	0.000	0.000	0.000	0.000
8	A	19	GLN	0	-0.053	-0.024	7.238	0.090	0.090	0.000	0.000	0.000	0.000
9	A	20	GLN	0	0.041	0.004	6.391	0.019	0.019	0.000	0.000	0.000	0.000
10	A	21	LEU	0	0.014	0.024	8.478	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	22	GLU	-1	-0.873	-0.951	10.885	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	23	LYS	1	0.850	0.920	10.371	-0.166	-0.166	0.000	0.000	0.000	0.000
13	A	24	GLN	0	0.001	0.017	11.707	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	25	LYS	1	0.894	0.955	14.257	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	26	GLN	0	-0.036	-0.016	15.689	0.007	0.007	0.000	0.000	0.000	0.000
16	A	27	GLU	-1	-0.851	-0.855	16.735	0.190	0.190	0.000	0.000	0.000	0.000
17	A	28	ALA	0	0.026	0.007	18.201	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	29	SER	0	-0.017	-0.009	20.050	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	30	TYR	0	-0.110	-0.058	21.662	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.799	-0.905	21.296	0.125	0.125	0.000	0.000	0.000	0.000
21	A	32	LEU	0	-0.039	-0.001	23.427	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	33	SER	0	-0.049	-0.019	26.054	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	34	NME	0	-0.041	-0.012	27.807	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	61	ACE	0	-0.026	-0.025	48.327	0.000	0.000	0.000	0.000	0.000	0.000
25	A	62	GLU	-1	-0.952	-0.985	45.984	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	63	GLU	-1	-0.887	-0.908	38.575	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	64	ASP	-1	-0.935	-1.001	41.320	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	65	ASN	0	-0.022	-0.027	43.089	0.001	0.001	0.000	0.000	0.000	0.000
29	A	66	ILE	0	0.005	0.009	37.887	0.002	0.002	0.000	0.000	0.000	0.000
30	A	67	SER	0	-0.003	0.006	38.943	0.002	0.002	0.000	0.000	0.000	0.000
31	A	68	GLN	0	0.010	-0.015	39.967	0.003	0.003	0.000	0.000	0.000	0.000
32	A	69	LEU	0	-0.036	-0.010	40.973	0.001	0.001	0.000	0.000	0.000	0.000
33	A	70	TRP	0	-0.024	-0.031	33.965	0.002	0.002	0.000	0.000	0.000	0.000
34	A	71	GLY	0	0.082	0.069	39.383	0.002	0.002	0.000	0.000	0.000	0.000
35	A	72	LEU	0	-0.050	-0.022	41.626	0.001	0.001	0.000	0.000	0.000	0.000
36	A	73	TYR	0	0.018	0.007	36.128	0.002	0.002	0.000	0.000	0.000	0.000
37	A	74	GLU	-1	-0.865	-0.943	37.070	0.004	0.004	0.000	0.000	0.000	0.000
38	A	75	MET	0	-0.003	-0.002	39.732	0.001	0.001	0.000	0.000	0.000	0.000
39	A	76	SER	0	-0.118	-0.076	41.682	0.002	0.002	0.000	0.000	0.000	0.000
40	A	77	ARG	1	0.791	0.897	37.340	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	78	GLU	-1	-0.892	-0.934	40.816	0.008	0.008	0.000	0.000	0.000	0.000
42	A	79	LYS	1	0.872	0.932	42.499	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	80	LEU	0	-0.023	0.001	40.313	0.000	0.000	0.000	0.000	0.000	0.000
44	A	81	GLU	-1	-0.832	-0.864	39.291	0.019	0.019	0.000	0.000	0.000	0.000
45	A	82	ASN	0	-0.125	-0.066	42.299	0.001	0.001	0.000	0.000	0.000	0.000
46	A	83	ASP	-1	-0.936	-0.975	45.204	0.018	0.018	0.000	0.000	0.000	0.000
47	A	84	ASP	-1	-0.907	-0.935	46.950	0.010	0.010	0.000	0.000	0.000	0.000
48	A	85	ILE	0	0.082	0.006	46.859	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	86	ASP	-1	-0.919	-0.958	48.296	0.011	0.011	0.000	0.000	0.000	0.000
50	A	87	ALA	0	-0.041	-0.019	49.724	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	88	SER	0	-0.022	-0.024	44.122	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	89	VAL	0	0.039	0.010	46.390	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	90	SER	0	-0.075	-0.047	48.182	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	91	LEU	0	0.009	0.032	45.839	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	92	VAL	0	0.042	0.051	43.216	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	93	PHE	0	-0.006	-0.024	45.528	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	94	GLY	0	-0.030	-0.010	48.424	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	95	THR	0	0.010	-0.020	41.965	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	96	ILE	0	0.001	0.006	44.527	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	97	HIS	0	-0.013	-0.009	46.048	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	98	GLU	-1	-0.852	-0.918	46.517	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	99	ALA	0	0.002	0.002	43.538	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	100	ASP	-1	-0.863	-0.902	45.278	0.001	0.001	0.000	0.000	0.000	0.000
64	A	101	ARG	1	0.772	0.877	48.028	0.003	0.003	0.000	0.000	0.000	0.000
65	A	102	ILE	0	0.014	0.004	44.015	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	103	LEU	0	-0.005	0.020	43.446	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	104	ARG	1	0.877	0.954	46.836	0.000	0.000	0.000	0.000	0.000	0.000
68	A	105	ASN	0	-0.069	-0.035	49.682	0.000	0.000	0.000	0.000	0.000	0.000
69	A	106	THR	0	-0.009	-0.018	44.559	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	107	GLU	-1	-0.990	-0.992	47.983	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	108	ASP	-1	-0.821	-0.890	44.204	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	109	ILE	0	0.019	-0.002	43.259	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	110	SER	0	-0.085	-0.048	40.111	0.000	0.000	0.000	0.000	0.000	0.000
74	A	111	THR	0	-0.056	-0.043	39.170	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	112	LEU	0	-0.031	-0.006	39.409	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	113	PRO	0	0.034	0.018	35.364	0.000	0.000	0.000	0.000	0.000	0.000
77	A	114	LYS	1	0.877	0.941	29.012	0.023	0.023	0.000	0.000	0.000	0.000
78	A	115	ASP	-1	-0.839	-0.930	32.185	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	116	PHE	0	-0.023	0.000	34.594	0.002	0.002	0.000	0.000	0.000	0.000
80	A	117	HIS	0	0.044	0.026	35.677	0.004	0.004	0.000	0.000	0.000	0.000
81	A	118	ALA	0	0.019	0.026	33.028	0.003	0.003	0.000	0.000	0.000	0.000
82	A	119	ALA	0	0.050	0.043	34.852	0.003	0.003	0.000	0.000	0.000	0.000
83	A	120	TYR	0	-0.091	-0.084	37.678	0.002	0.002	0.000	0.000	0.000	0.000
84	A	121	SER	0	-0.059	-0.062	35.847	0.002	0.002	0.000	0.000	0.000	0.000
85	A	122	SER	0	0.007	-0.018	35.349	0.003	0.003	0.000	0.000	0.000	0.000
86	A	123	ALA	0	-0.006	-0.001	37.317	0.001	0.001	0.000	0.000	0.000	0.000
87	A	124	LEU	0	-0.024	-0.020	40.433	0.001	0.001	0.000	0.000	0.000	0.000
88	A	125	LEU	0	0.036	0.015	35.042	0.001	0.001	0.000	0.000	0.000	0.000
89	A	126	ALA	0	0.024	0.045	39.350	0.002	0.002	0.000	0.000	0.000	0.000
90	A	127	VAL	0	-0.028	-0.010	41.056	0.000	0.000	0.000	0.000	0.000	0.000
91	A	128	SER	0	-0.098	-0.070	40.468	0.001	0.001	0.000	0.000	0.000	0.000
92	A	129	GLU	-1	-0.749	-0.856	39.322	0.024	0.024	0.000	0.000	0.000	0.000
93	A	130	LEU	0	-0.022	-0.005	41.671	0.000	0.000	0.000	0.000	0.000	0.000
94	A	131	PHE	0	-0.011	-0.005	45.070	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	132	GLU	-1	-0.891	-0.941	47.059	0.018	0.018	0.000	0.000	0.000	0.000
96	A	133	ILE	0	-0.024	-0.006	49.076	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	134	ALA	0	-0.032	-0.028	47.965	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	135	GLN	0	0.020	0.003	49.990	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	136	LYS	1	0.902	0.950	51.770	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	137	ARG	1	0.786	0.901	52.432	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	138	LEU	0	-0.046	-0.012	49.643	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	139	LYS	1	0.940	0.969	54.406	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	140	GLU	-1	-0.812	-0.907	54.718	0.010	0.010	0.000	0.000	0.000	0.000
104	A	141	THR	0	-0.115	-0.091	53.696	0.000	0.000	0.000	0.000	0.000	0.000
105	A	142	ASN	0	-0.060	0.003	50.227	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	143	THR	0	0.046	0.018	47.187	0.000	0.000	0.000	0.000	0.000	0.000
107	A	144	GLU	-1	-0.802	-0.901	42.222	0.024	0.024	0.000	0.000	0.000	0.000
108	A	145	GLU	-1	-0.784	-0.881	41.535	0.023	0.023	0.000	0.000	0.000	0.000
109	A	146	SER	0	-0.010	0.000	42.276	0.000	0.000	0.000	0.000	0.000	0.000
110	A	147	TYR	0	-0.005	-0.007	43.082	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	148	ILE	0	0.011	0.016	37.287	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	149	ASP	-1	-0.833	-0.914	38.530	0.019	0.019	0.000	0.000	0.000	0.000
113	A	150	ALA	0	-0.005	0.004	39.546	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	151	ALA	0	0.007	0.013	37.422	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	152	ILE	0	0.020	0.032	34.454	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	153	GLU	-1	-0.963	-0.985	35.843	0.009	0.009	0.000	0.000	0.000	0.000
117	A	154	ARG	1	0.841	0.922	37.924	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	155	ALA	0	0.048	0.004	33.050	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	156	GLN	0	0.045	0.054	32.820	0.001	0.001	0.000	0.000	0.000	0.000
120	A	157	LEU	0	-0.037	-0.009	34.360	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	158	GLY	0	-0.006	-0.007	34.405	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	159	LEU	0	-0.065	-0.037	29.232	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	160	ASP	-1	-0.931	-0.958	31.301	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	161	ALA	0	-0.059	0.000	34.071	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	162	PRO	0	0.022	0.019	32.838	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	163	GLY	0	0.029	0.000	31.934	0.003	0.003	0.000	0.000	0.000	0.000
127	A	164	ASN	0	-0.003	-0.019	25.862	0.004	0.004	0.000	0.000	0.000	0.000
128	A	165	GLU	-1	-0.858	-0.953	23.966	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	166	SER	0	0.003	0.015	24.872	0.005	0.005	0.000	0.000	0.000	0.000
130	A	167	ARG	1	0.926	0.954	26.610	0.012	0.012	0.000	0.000	0.000	0.000
131	A	168	LEU	0	0.004	0.008	29.601	0.004	0.004	0.000	0.000	0.000	0.000
132	A	169	PHE	0	-0.011	-0.006	22.971	0.004	0.004	0.000	0.000	0.000	0.000
133	A	170	LEU	0	0.022	0.020	27.158	0.005	0.005	0.000	0.000	0.000	0.000
134	A	171	ALA	0	-0.001	-0.007	28.238	0.004	0.004	0.000	0.000	0.000	0.000
135	A	172	LEU	0	-0.010	-0.008	28.944	0.002	0.002	0.000	0.000	0.000	0.000
136	A	173	ALA	0	-0.003	0.001	26.516	0.003	0.003	0.000	0.000	0.000	0.000
137	A	174	ARG	1	0.894	0.933	28.523	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	175	ALA	0	0.040	0.024	31.329	0.001	0.001	0.000	0.000	0.000	0.000
139	A	176	TYR	0	-0.060	-0.093	29.064	0.000	0.000	0.000	0.000	0.000	0.000
140	A	177	LEU	0	0.005	0.000	27.393	0.002	0.002	0.000	0.000	0.000	0.000
141	A	178	GLU	-1	-0.794	-0.909	31.657	0.034	0.034	0.000	0.000	0.000	0.000
142	A	179	LYS	1	0.789	0.891	34.718	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	180	VAL	0	-0.007	-0.002	30.947	0.000	0.000	0.000	0.000	0.000	0.000
144	A	181	ARG	1	0.836	0.922	34.391	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	182	VAL	0	0.036	0.009	36.500	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	183	LEU	0	-0.045	-0.012	35.978	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	184	VAL	0	0.013	0.006	35.463	0.000	0.000	0.000	0.000	0.000	0.000
148	A	185	TRP	0	0.039	0.031	38.520	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	186	ARG	1	0.814	0.870	41.757	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	187	HIS	1	0.787	0.897	40.361	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	188	ASP	-1	-0.908	-0.941	41.695	0.037	0.037	0.000	0.000	0.000	0.000
152	A	189	ASN	0	-0.090	-0.047	44.116	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	190	GLU	-1	-0.886	-0.926	46.208	0.021	0.021	0.000	0.000	0.000	0.000
154	A	191	GLU	-1	-0.903	-0.962	47.301	0.025	0.025	0.000	0.000	0.000	0.000
155	A	192	SER	0	-0.083	-0.049	46.871	0.000	0.000	0.000	0.000	0.000	0.000
156	A	193	LEU	0	-0.031	-0.024	42.349	0.000	0.000	0.000	0.000	0.000	0.000
157	A	194	ALA	0	0.057	0.064	43.605	0.002	0.002	0.000	0.000	0.000	0.000
158	A	195	ASN	0	-0.042	-0.043	44.157	0.003	0.003	0.000	0.000	0.000	0.000
159	A	196	ILE	0	-0.057	-0.017	39.278	0.000	0.000	0.000	0.000	0.000	0.000
160	A	197	PRO	0	-0.009	-0.010	36.628	0.001	0.001	0.000	0.000	0.000	0.000
161	A	198	VAL	0	0.070	0.033	34.862	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	199	THR	0	0.082	0.038	31.617	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	200	GLN	0	-0.017	0.007	32.689	0.002	0.002	0.000	0.000	0.000	0.000
164	A	201	LEU	0	-0.054	-0.039	34.629	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	202	VAL	0	0.000	0.004	31.672	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	203	ASN	0	0.104	0.093	28.988	0.001	0.001	0.000	0.000	0.000	0.000
167	A	204	PRO	0	0.017	0.020	28.775	0.001	0.001	0.000	0.000	0.000	0.000
168	A	205	TYR	0	-0.035	-0.031	29.712	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	206	ILE	0	0.032	0.026	25.802	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	207	GLU	-1	-0.877	-0.946	24.269	0.055	0.055	0.000	0.000	0.000	0.000
171	A	208	LYS	1	0.910	0.958	24.827	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	209	ALA	0	0.022	0.005	26.162	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	210	ILE	0	0.015	0.010	20.486	0.000	0.000	0.000	0.000	0.000	0.000
174	A	211	GLN	0	-0.056	-0.017	21.387	0.004	0.004	0.000	0.000	0.000	0.000
175	A	212	TYR	0	-0.035	-0.027	21.993	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	213	LEU	0	0.025	0.008	22.119	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	214	ARG	1	0.841	0.914	14.929	-0.134	-0.134	0.000	0.000	0.000	0.000
178	A	215	PRO	0	-0.005	-0.021	17.525	0.000	0.000	0.000	0.000	0.000	0.000
179	A	216	LEU	0	-0.007	0.023	18.812	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	217	ALA	0	0.022	0.003	17.436	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	218	GLN	0	-0.091	-0.029	12.812	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	219	ASP	-1	-0.901	-0.968	13.571	0.031	0.031	0.000	0.000	0.000	0.000
183	A	220	SER	0	-0.082	-0.042	15.415	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	221	THR	0	-0.060	-0.014	17.036	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	222	GLU	-1	-0.950	-0.967	20.132	-0.030	-0.030	0.000	0.000	0.000	0.000
186	A	223	TYR	0	-0.004	-0.008	22.245	0.003	0.003	0.000	0.000	0.000	0.000
187	A	224	PHE	0	-0.027	-0.023	24.576	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	225	ASP	-1	-0.808	-0.907	27.895	0.003	0.003	0.000	0.000	0.000	0.000
189	A	226	ALA	0	0.008	0.016	30.825	0.002	0.002	0.000	0.000	0.000	0.000
190	A	227	LEU	0	-0.063	-0.011	24.010	0.004	0.004	0.000	0.000	0.000	0.000
191	A	228	THR	0	0.060	0.028	28.485	0.003	0.003	0.000	0.000	0.000	0.000
192	A	229	PRO	0	0.077	0.027	29.679	0.002	0.002	0.000	0.000	0.000	0.000
193	A	230	ASP	-1	-0.833	-0.915	30.672	0.026	0.026	0.000	0.000	0.000	0.000
194	A	231	SER	0	-0.058	-0.037	30.227	0.001	0.001	0.000	0.000	0.000	0.000
195	A	232	LEU	0	0.045	0.025	25.698	0.001	0.001	0.000	0.000	0.000	0.000
196	A	233	ARG	1	0.905	0.964	29.390	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	234	PRO	0	0.032	0.002	30.647	0.003	0.003	0.000	0.000	0.000	0.000
198	A	235	LEU	0	0.010	-0.007	24.624	0.003	0.003	0.000	0.000	0.000	0.000
199	A	236	TYR	0	0.012	0.011	27.888	0.007	0.007	0.000	0.000	0.000	0.000
200	A	237	ILE	0	-0.046	0.002	30.362	0.003	0.003	0.000	0.000	0.000	0.000
201	A	238	LEU	0	-0.016	-0.008	23.672	0.001	0.001	0.000	0.000	0.000	0.000
202	A	239	SER	0	0.018	0.006	26.263	0.007	0.007	0.000	0.000	0.000	0.000
203	A	240	SER	0	0.028	-0.002	27.290	0.003	0.003	0.000	0.000	0.000	0.000
204	A	241	TYR	0	-0.064	-0.061	28.038	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	242	LEU	0	-0.011	-0.036	23.054	0.001	0.001	0.000	0.000	0.000	0.000
206	A	243	PHE	0	-0.007	0.019	27.017	0.004	0.004	0.000	0.000	0.000	0.000
207	A	244	GLN	0	-0.018	-0.009	28.726	0.001	0.001	0.000	0.000	0.000	0.000
208	A	245	PHE	0	-0.055	-0.035	30.235	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	246	GLY	0	0.065	0.037	26.794	0.002	0.002	0.000	0.000	0.000	0.000
210	A	247	ASP	-1	-0.908	-0.954	26.634	0.089	0.089	0.000	0.000	0.000	0.000
211	A	248	GLN	0	-0.137	-0.084	28.407	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	249	PHE	0	-0.076	-0.026	23.221	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	250	SER	0	-0.046	-0.089	19.567	0.007	0.007	0.000	0.000	0.000	0.000
214	A	251	GLU	-1	-0.771	-0.864	18.671	0.236	0.236	0.000	0.000	0.000	0.000
215	A	252	ALA	0	-0.025	-0.027	15.156	0.014	0.014	0.000	0.000	0.000	0.000
216	A	253	PHE	0	0.033	0.040	16.335	0.011	0.011	0.000	0.000	0.000	0.000
217	A	254	LEU	0	0.064	0.040	18.721	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	255	LEU	0	0.012	0.016	15.240	0.003	0.003	0.000	0.000	0.000	0.000
219	A	256	ASP	-1	-0.818	-0.891	14.630	0.212	0.212	0.000	0.000	0.000	0.000
220	A	257	VAL	0	-0.018	-0.022	15.754	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	258	CYS	0	0.023	0.004	19.108	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	259	SER	0	-0.056	-0.023	14.956	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	260	ILE	0	-0.011	-0.012	16.505	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	261	ILE	0	0.013	0.012	18.177	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	262	THR	0	-0.002	0.003	18.983	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	263	ALA	0	-0.027	-0.017	16.763	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	264	LEU	0	-0.033	-0.011	18.840	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	265	TRP	0	0.044	0.019	21.961	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	266	LEU	0	0.013	0.011	19.052	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	267	LYS	1	0.842	0.928	18.998	-0.030	-0.030	0.000	0.000	0.000	0.000
231	A	268	SER	0	-0.069	-0.049	22.559	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	269	VAL	0	-0.038	-0.022	25.343	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	270	VAL	0	-0.018	0.002	20.838	0.001	0.001	0.000	0.000	0.000	0.000
234	A	271	ASP	-1	-0.858	-0.907	24.308	0.000	0.000	0.000	0.000	0.000	0.000
235	A	272	PRO	0	-0.011	0.000	25.826	0.004	0.004	0.000	0.000	0.000	0.000
236	A	273	ASN	0	-0.071	-0.045	28.287	0.003	0.003	0.000	0.000	0.000	0.000
237	A	274	THR	0	-0.005	-0.005	29.045	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	275	PRO	0	0.020	0.003	31.685	0.002	0.002	0.000	0.000	0.000	0.000
239	A	276	ALA	0	0.040	0.005	33.321	0.002	0.002	0.000	0.000	0.000	0.000
240	A	277	TYR	0	0.034	0.025	33.811	0.003	0.003	0.000	0.000	0.000	0.000
241	A	278	TYR	0	-0.014	-0.063	32.396	0.002	0.002	0.000	0.000	0.000	0.000
242	A	279	LYS	1	0.836	0.919	29.016	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	280	LEU	0	-0.005	-0.006	29.893	0.006	0.006	0.000	0.000	0.000	0.000
244	A	281	ILE	0	0.028	0.023	31.767	0.004	0.004	0.000	0.000	0.000	0.000
245	A	282	ALA	0	0.004	0.006	26.952	0.003	0.003	0.000	0.000	0.000	0.000
246	A	283	GLN	0	0.009	-0.006	24.649	0.012	0.012	0.000	0.000	0.000	0.000
247	A	284	GLU	-1	-0.880	-0.938	28.077	0.052	0.052	0.000	0.000	0.000	0.000
248	A	285	ALA	0	0.028	0.021	27.768	0.004	0.004	0.000	0.000	0.000	0.000
249	A	286	VAL	0	-0.014	-0.001	23.060	0.007	0.007	0.000	0.000	0.000	0.000
250	A	287	LEU	0	-0.007	0.006	25.284	0.008	0.008	0.000	0.000	0.000	0.000
251	A	288	ASN	0	-0.044	-0.020	27.553	0.007	0.007	0.000	0.000	0.000	0.000
252	A	289	ASN	0	0.007	-0.010	23.728	0.007	0.007	0.000	0.000	0.000	0.000
253	A	290	TYR	0	-0.033	-0.023	19.914	0.010	0.010	0.000	0.000	0.000	0.000
254	A	291	THR	0	-0.040	-0.027	24.664	0.002	0.002	0.000	0.000	0.000	0.000
255	A	292	THR	0	0.049	0.031	26.754	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	293	PHE	0	-0.033	-0.019	19.516	0.007	0.007	0.000	0.000	0.000	0.000
257	A	294	ALA	0	-0.028	-0.033	24.689	0.005	0.005	0.000	0.000	0.000	0.000
258	A	295	GLU	-1	-0.886	-0.945	26.229	0.079	0.079	0.000	0.000	0.000	0.000
259	A	296	TYR	0	0.033	0.029	23.007	0.005	0.005	0.000	0.000	0.000	0.000
260	A	297	TYR	0	-0.102	-0.090	19.847	0.007	0.007	0.000	0.000	0.000	0.000
261	A	298	MET	0	-0.014	-0.020	26.309	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	299	ASP	-1	-0.853	-0.910	29.748	0.078	0.078	0.000	0.000	0.000	0.000
263	A	300	LEU	0	-0.143	-0.075	25.397	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	301	LEU	0	-0.085	-0.041	28.850	0.000	0.000	0.000	0.000	0.000	0.000
265	A	302	ASP	-1	-0.912	-0.941	30.791	0.073	0.073	0.000	0.000	0.000	0.000
266	A	303	ASN	0	-0.079	-0.032	33.103	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	304	SER	0	-0.086	-0.052	29.524	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	305	GLU	-1	-0.892	-0.924	32.646	0.070	0.070	0.000	0.000	0.000	0.000
269	A	306	SER	0	-0.105	-0.047	27.796	0.002	0.002	0.000	0.000	0.000	0.000
270	A	307	ASN	0	-0.030	-0.019	25.097	0.001	0.001	0.000	0.000	0.000	0.000
271	A	308	VAL	0	0.125	0.035	26.346	0.009	0.009	0.000	0.000	0.000	0.000
272	A	309	ASP	-1	-0.859	-0.927	25.656	0.120	0.120	0.000	0.000	0.000	0.000
273	A	310	ASP	-1	-0.964	-0.981	20.726	0.224	0.224	0.000	0.000	0.000	0.000
274	A	311	LEU	0	0.031	0.005	22.849	0.013	0.013	0.000	0.000	0.000	0.000
275	A	312	ILE	0	0.059	0.039	25.074	0.001	0.001	0.000	0.000	0.000	0.000
276	A	313	ASN	0	-0.029	-0.009	21.716	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	314	LYS	1	0.779	0.877	18.289	-0.226	-0.226	0.000	0.000	0.000	0.000
278	A	315	ALA	0	0.059	0.035	21.750	0.001	0.001	0.000	0.000	0.000	0.000
279	A	316	SER	0	0.006	-0.016	24.521	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	317	SER	0	-0.069	-0.028	18.738	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	318	TRP	0	0.003	0.012	18.056	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	319	LEU	0	0.085	0.055	22.957	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	320	ASN	0	-0.031	-0.029	23.633	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	321	ASN	0	0.001	0.019	19.110	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	322	SER	0	-0.035	-0.043	22.919	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	323	VAL	0	-0.015	0.002	26.395	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	324	ASP	-1	-0.913	-0.950	22.899	0.103	0.103	0.000	0.000	0.000	0.000
288	A	325	THR	0	-0.016	-0.015	24.097	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	326	TRP	0	-0.009	-0.004	26.334	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	327	ASN	0	0.008	-0.012	28.622	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	328	VAL	0	-0.063	-0.022	25.441	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	329	ILE	0	0.003	-0.010	28.886	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	330	TYR	0	-0.033	-0.011	31.498	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	331	THR	0	-0.086	-0.051	31.798	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	332	LEU	0	-0.113	-0.047	29.958	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	333	ASP	-1	-0.836	-0.904	34.116	0.030	0.030	0.000	0.000	0.000	0.000
297	A	334	LYS	1	0.934	0.984	37.118	-0.029	-0.029	0.000	0.000	0.000	0.000
298	A	335	SER	0	-0.009	-0.041	38.692	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	336	PRO	0	-0.013	-0.014	40.021	0.002	0.002	0.000	0.000	0.000	0.000
300	A	337	GLU	-1	-0.779	-0.869	40.915	0.036	0.036	0.000	0.000	0.000	0.000
301	A	338	ARG	1	0.801	0.888	35.627	-0.039	-0.039	0.000	0.000	0.000	0.000
302	A	339	LEU	0	-0.034	-0.016	37.067	0.004	0.004	0.000	0.000	0.000	0.000
303	A	340	LEU	0	-0.005	-0.001	38.322	0.002	0.002	0.000	0.000	0.000	0.000
304	A	341	LYS	1	0.966	0.999	32.327	-0.064	-0.064	0.000	0.000	0.000	0.000
305	A	342	LEU	0	-0.031	-0.008	32.427	0.005	0.005	0.000	0.000	0.000	0.000
306	A	343	ALA	0	0.014	-0.014	34.465	0.003	0.003	0.000	0.000	0.000	0.000
307	A	344	ASP	-1	-0.795	-0.857	35.555	0.055	0.055	0.000	0.000	0.000	0.000
308	A	345	ILE	0	-0.010	0.004	29.668	0.003	0.003	0.000	0.000	0.000	0.000
309	A	346	LYS	1	0.793	0.874	30.599	-0.070	-0.070	0.000	0.000	0.000	0.000
310	A	347	MET	0	-0.010	-0.010	33.730	0.000	0.000	0.000	0.000	0.000	0.000
311	A	348	ASP	-1	-0.810	-0.891	31.793	0.077	0.077	0.000	0.000	0.000	0.000
312	A	349	LEU	0	-0.090	-0.056	27.507	0.004	0.004	0.000	0.000	0.000	0.000
313	A	350	ALA	0	-0.076	-0.057	31.472	0.001	0.001	0.000	0.000	0.000	0.000
314	A	351	GLN	0	-0.013	0.006	34.572	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	352	ILE	0	-0.007	0.001	28.205	0.001	0.001	0.000	0.000	0.000	0.000
316	A	353	VAL	0	-0.065	-0.008	29.378	0.005	0.005	0.000	0.000	0.000	0.000
317	A	354	GLN	0	-0.003	-0.014	29.164	0.001	0.001	0.000	0.000	0.000	0.000
318	A	355	ASP	-1	-0.900	-0.933	31.012	0.078	0.078	0.000	0.000	0.000	0.000
319	A	356	GLU	-1	-0.870	-0.963	33.707	0.056	0.056	0.000	0.000	0.000	0.000
320	A	357	ALA	0	-0.056	-0.013	34.508	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	358	SER	0	-0.045	-0.042	31.236	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	359	GLN	0	0.021	0.016	33.392	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	360	ASP	-1	-0.914	-0.956	35.598	0.049	0.049	0.000	0.000	0.000	0.000
324	A	361	ASN	0	-0.084	-0.050	33.410	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	362	TYR	0	0.020	0.020	29.114	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	363	LEU	0	0.068	0.028	35.171	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	364	LYS	1	0.871	0.951	38.738	-0.046	-0.046	0.000	0.000	0.000	0.000
328	A	365	GLU	-1	-0.874	-0.927	33.380	0.063	0.063	0.000	0.000	0.000	0.000
329	A	366	ALA	0	0.035	0.025	37.580	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	367	CYS	0	-0.060	-0.009	38.676	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	368	ASN	0	-0.035	-0.048	40.089	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	369	ALA	0	0.040	0.039	38.173	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	370	ILE	0	0.037	0.024	40.323	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	371	LYS	1	0.909	0.949	43.040	-0.032	-0.032	0.000	0.000	0.000	0.000
335	A	372	GLU	-1	-0.958	-0.967	41.508	0.033	0.033	0.000	0.000	0.000	0.000
336	A	373	ALA	0	0.049	0.021	42.639	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	374	GLN	0	0.020	0.016	44.399	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	375	GLY	0	-0.080	-0.036	47.637	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	376	SER	0	-0.097	-0.051	45.845	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	377	GLY	0	-0.081	-0.041	47.897	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	378	VAL	0	-0.024	-0.003	44.371	0.000	0.000	0.000	0.000	0.000	0.000
342	A	379	GLU	-1	-0.981	-0.992	47.626	0.027	0.027	0.000	0.000	0.000	0.000
343	A	380	LEU	0	-0.023	-0.013	45.961	0.001	0.001	0.000	0.000	0.000	0.000
344	A	381	SER	0	0.036	0.018	45.728	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	382	PRO	0	0.025	-0.028	48.387	0.000	0.000	0.000	0.000	0.000	0.000
346	A	383	ASP	-1	-0.844	-0.895	44.308	0.041	0.041	0.000	0.000	0.000	0.000
347	A	384	TYR	0	-0.042	-0.067	39.928	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	385	VAL	0	-0.080	-0.041	45.749	0.000	0.000	0.000	0.000	0.000	0.000
349	A	386	GLU	-1	-0.913	-0.967	47.783	0.036	0.036	0.000	0.000	0.000	0.000
350	A	387	PHE	0	0.017	0.024	40.979	0.000	0.000	0.000	0.000	0.000	0.000
351	A	388	VAL	0	-0.043	-0.040	45.873	0.000	0.000	0.000	0.000	0.000	0.000
352	A	389	GLU	-1	-1.021	-1.007	47.403	0.028	0.028	0.000	0.000	0.000	0.000
353	A	390	ALA	0	-0.037	-0.023	47.404	0.000	0.000	0.000	0.000	0.000	0.000
354	A	391	TYR	0	-0.026	0.005	42.275	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	392	SER	0	-0.068	-0.057	46.821	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	393	NME	0	-0.017	0.012	49.430	-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:12:ACE )