FMO DATABASE

FMODB ID: 3QZNL

Calculation Name: 1V6T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V6T

Chain ID: A

ChEMBL ID:

UniProt ID: O58714

Base Structure: X-ray

Registration Date: 2023-03-13

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	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3427149.793316
FMO2-HF: Nuclear repulsion	3327277.016758
FMO2-HF: Total energy	-99872.776557
FMO2-MP2: Total energy	-100161.924971

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:1:MET)

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

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.
-15.434	-10.608	13.045	-5.28	-12.589	-0.019

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : 0.009

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	3	VAL	0	-0.003	0.011	3.794	-0.927	0.972	-0.028	-0.882	-0.989	0.003
4	A	4	ASP	-1	-0.657	-0.762	6.338	-0.050	-0.050	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.009	-0.001	10.021	0.034	0.034	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.047	0.008	12.251	-0.026	-0.026	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.012	-0.021	15.668	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.850	-0.908	18.915	0.068	0.068	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.023	-0.017	21.449	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.019	-0.007	24.720	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.877	-0.961	26.462	0.036	0.036	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.023	0.000	29.437	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.001	-0.004	32.516	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.034	0.025	35.843	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.898	0.950	38.543	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.049	-0.029	36.509	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.943	0.978	30.646	0.047	0.047	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.019	-0.027	29.204	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.047	0.041	27.299	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.095	-0.058	25.785	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.774	-0.898	24.730	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.953	-0.974	24.119	-0.081	-0.081	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.962	-0.984	24.452	-0.137	-0.137	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.013	-0.003	19.251	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.056	-0.011	19.409	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.937	0.975	19.909	0.133	0.133	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.030	-0.015	15.785	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.041	-0.010	14.514	-0.043	-0.043	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.022	0.009	11.827	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.036	-0.051	14.767	0.039	0.039	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.022	0.016	17.009	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.073	-0.053	18.792	0.025	0.025	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.006	0.001	22.150	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.027	0.014	25.769	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.084	-0.048	28.617	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.019	0.015	31.403	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.065	-0.018	33.510	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.035	-0.015	28.342	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.012	-0.020	30.798	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.073	0.056	32.187	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.813	-0.921	32.958	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.072	0.012	34.564	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.020	0.001	35.367	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.042	-0.010	31.024	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	MET	0	0.002	0.035	30.644	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.856	0.920	30.539	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.930	0.966	30.599	0.030	0.030	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.022	-0.011	25.915	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.002	0.007	26.611	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.858	0.930	27.227	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.022	0.008	26.167	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.026	0.009	22.907	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.886	0.956	23.200	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.999	-1.006	24.997	-0.056	-0.056	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.111	-0.056	21.349	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.952	-0.956	18.642	-0.084	-0.084	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.024	0.002	18.397	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.026	-0.021	17.273	0.035	0.035	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.021	0.003	19.753	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.062	0.033	21.771	0.017	0.017	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.028	-0.024	22.652	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.005	0.002	23.300	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.026	0.012	25.641	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.049	-0.001	28.154	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.013	0.002	30.666	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.005	0.012	34.012	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.756	-0.878	36.056	0.036	0.036	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.035	0.021	35.838	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	MET	0	-0.048	-0.014	36.769	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.010	-0.007	36.527	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.016	0.001	28.470	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.037	0.014	31.394	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.871	0.936	26.225	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.814	0.881	31.881	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.028	-0.016	33.566	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	MET	0	0.003	0.014	35.096	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.955	0.979	36.551	-0.069	-0.069	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.006	0.010	34.952	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.025	0.001	37.899	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.081	0.015	35.811	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.818	-0.919	35.922	0.091	0.091	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.917	-0.947	37.990	0.061	0.061	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.014	-0.014	33.098	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.820	0.901	32.998	-0.098	-0.098	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.008	-0.029	33.673	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.030	-0.021	35.092	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.004	0.013	28.834	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.034	0.029	31.471	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.038	-0.020	33.041	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.020	-0.024	31.331	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.058	0.035	27.843	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.032	0.024	30.246	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.035	-0.023	33.119	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.002	-0.003	26.392	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.027	0.019	29.038	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.013	-0.003	30.598	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.026	-0.033	31.151	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.055	0.041	27.520	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.991	1.007	29.317	-0.052	-0.052	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.099	-0.049	31.783	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.807	-0.891	29.866	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.042	-0.023	29.778	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.033	-0.024	24.817	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.937	-0.969	23.567	0.125	0.125	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.071	-0.031	23.794	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.039	0.004	16.390	0.024	0.024	0.000	0.000	0.000	0.000
107	A	107	HIS	0	0.008	-0.005	18.590	0.034	0.034	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.004	0.009	20.728	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.856	0.938	18.347	-0.091	-0.091	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.028	0.021	22.111	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	111	HIS	1	0.858	0.922	23.991	-0.052	-0.052	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.061	-0.039	25.865	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.015	-0.013	27.143	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.035	0.038	28.457	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.045	-0.035	18.635	0.009	0.009	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.038	-0.043	25.416	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.029	-0.012	26.852	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.006	0.015	25.060	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.006	0.003	23.216	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.877	0.937	25.927	-0.099	-0.099	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.899	-0.932	29.377	0.089	0.089	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.829	-0.931	28.310	0.159	0.159	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.904	-0.951	30.136	0.109	0.109	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.013	-0.008	30.789	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.002	-0.012	26.384	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.920	0.947	27.924	-0.149	-0.149	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.011	0.006	29.687	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.021	-0.027	26.731	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.004	-0.002	24.324	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.899	-0.950	27.311	0.128	0.128	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.003	0.001	30.586	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.061	-0.036	24.342	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.012	-0.007	26.059	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.855	-0.895	28.707	0.100	0.100	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.112	-0.061	28.463	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.848	-0.925	26.214	0.140	0.140	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.916	0.948	26.026	-0.137	-0.137	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.922	-0.948	22.700	0.215	0.215	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.092	-0.043	21.299	0.014	0.014	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.019	-0.007	15.522	0.017	0.017	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.007	0.002	19.341	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.006	-0.001	16.369	0.030	0.030	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.008	-0.019	17.499	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.009	0.014	17.175	0.020	0.020	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.005	-0.022	12.995	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.015	-0.025	14.265	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.027	0.001	17.195	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.968	0.981	20.593	-0.192	-0.192	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.009	-0.002	21.996	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.011	0.001	17.912	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.868	-0.927	19.973	0.305	0.305	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.049	-0.023	21.832	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.001	-0.011	20.944	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.966	-0.973	19.351	0.366	0.366	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.925	-0.956	21.708	0.172	0.172	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.118	-0.054	25.272	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.017	0.007	24.025	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.031	-0.008	21.956	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.946	0.980	17.156	-0.283	-0.283	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.001	-0.007	16.433	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.020	-0.006	13.359	0.053	0.053	0.000	0.000	0.000	0.000
162	A	162	HIS	0	0.015	0.003	12.077	-0.065	-0.065	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.716	-0.858	12.260	0.185	0.185	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.029	-0.007	10.376	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.013	-0.036	13.606	-0.053	-0.053	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.092	0.039	12.523	0.007	0.007	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.860	-0.927	14.518	0.029	0.029	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.852	0.932	17.845	-0.105	-0.105	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.030	0.017	18.734	0.021	0.021	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.052	0.025	15.549	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.030	-0.020	20.684	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.033	-0.012	21.499	0.019	0.019	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.838	-0.879	21.463	0.184	0.184	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.055	0.037	19.214	0.015	0.015	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.080	-0.057	19.682	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.030	-0.014	18.620	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.026	0.007	22.423	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.001	-0.013	25.226	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.881	0.924	27.775	-0.060	-0.060	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.056	0.045	25.955	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.912	0.930	27.020	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.061	0.020	27.778	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.003	0.007	27.944	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.022	0.007	24.455	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.073	-0.031	22.162	0.015	0.015	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.015	0.040	18.913	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.952	-0.982	21.647	-0.050	-0.050	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.843	-0.934	19.949	-0.100	-0.100	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.983	0.965	17.590	0.251	0.251	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.890	-0.914	15.919	-0.321	-0.321	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.840	-0.908	14.983	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.089	-0.059	14.877	0.039	0.039	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.003	-0.005	11.863	0.053	0.053	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.919	-0.954	10.655	-0.066	-0.066	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.873	0.936	10.848	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.007	-0.007	8.306	0.142	0.142	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.012	0.008	5.469	0.352	0.352	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.005	0.007	6.226	0.523	0.621	-0.001	-0.002	-0.096	0.000
199	A	199	MET	0	-0.102	-0.037	8.004	0.198	0.198	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.024	-0.016	2.648	-0.278	-1.683	5.152	-1.186	-2.561	0.000
201	A	201	LYS	1	0.892	0.947	3.176	-1.201	0.907	1.379	-1.203	-2.283	-0.004
202	A	202	ASP	-1	-0.944	-0.983	4.126	0.567	0.131	0.010	0.575	-0.149	0.000
203	A	203	GLY	0	-0.009	0.019	7.072	-0.273	-0.273	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.033	-0.004	8.462	-0.178	-0.178	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.042	-0.002	11.207	0.023	0.023	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.942	0.975	13.956	-0.182	-0.182	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.010	0.011	17.471	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.045	-0.037	20.447	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.090	-0.075	23.323	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.027	-0.012	21.404	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.866	-0.911	20.726	0.161	0.161	0.000	0.000	0.000	0.000
212	A	212	TRP	0	-0.053	-0.008	11.434	-0.071	-0.071	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.000	0.007	16.392	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.886	-0.934	13.548	0.501	0.501	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.075	-0.059	11.659	-0.058	-0.058	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.901	0.966	10.185	-0.432	-0.432	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.034	0.014	6.837	-0.119	-0.119	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.791	-0.868	7.109	0.816	0.816	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.039	-0.039	9.228	-0.109	-0.109	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.031	0.015	7.842	0.049	0.049	0.000	0.000	0.000	0.000
221	A	221	CYS	0	-0.072	-0.011	11.810	-0.058	-0.058	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.006	0.012	13.847	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	223	HIS	1	0.911	0.944	16.592	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.103	0.047	20.220	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.909	-0.965	22.791	-0.019	-0.019	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.021	-0.017	25.407	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	227	PRO	0	0.065	0.015	25.175	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.990	1.013	23.311	0.074	0.074	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.002	0.008	21.951	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.011	0.003	20.378	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.973	-0.982	20.049	-0.186	-0.186	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.004	-0.012	17.190	-0.037	-0.037	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.002	-0.010	15.747	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.026	-0.002	15.142	-0.059	-0.059	0.000	0.000	0.000	0.000
235	A	235	TYR	0	-0.088	-0.070	14.361	-0.098	-0.098	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.046	0.029	10.997	-0.077	-0.077	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.865	0.953	10.810	0.429	0.429	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.881	0.932	10.680	0.361	0.361	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.085	0.034	7.937	-0.152	-0.152	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.025	-0.009	5.517	-0.266	-0.266	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.880	-0.947	5.789	-1.962	-1.962	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-1.018	-1.010	7.375	-1.288	-1.288	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.919	-0.956	2.824	-3.177	-2.680	0.101	-0.088	-0.509	-0.001
244	A	244	GLY	0	-0.074	-0.032	2.725	-5.162	-3.795	0.989	-1.054	-1.302	-0.012
245	A	245	VAL	0	-0.071	-0.037	2.302	-2.705	-2.765	5.422	-1.528	-3.834	-0.005
246	A	246	LYS	1	0.924	0.958	3.252	-1.615	-0.857	0.021	0.088	-0.866	0.000
247	A	247	ILE	0	0.021	0.006	5.729	0.258	0.258	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.020	-0.011	7.997	0.099	0.099	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.016	0.006	10.456	0.046	0.046	0.000	0.000	0.000	0.000
250	A	250	MET	0	0.018	0.004	11.812	0.084	0.084	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.942	0.977	12.849	-0.060	-0.060	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.987	-0.998	11.762	0.166	0.166	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.096	-0.045	8.625	0.177	0.177	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.047	0.000	10.654	0.068	0.068	0.000	0.000	0.000	0.000

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