FMO DATABASE

FMODB ID: R5718

Calculation Name: 3MV3-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MV3

Chain ID: B

ChEMBL ID:

UniProt ID: P53622

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4237612.818293
FMO2-HF: Nuclear repulsion	4120959.979333
FMO2-HF: Total energy	-116652.838959
FMO2-MP2: Total energy	-116997.74683

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-4.11	1.291	4.015	-3.836	-5.581	-0.029

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.022

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	B	3	TYR	0	-0.068	-0.067	3.863	-0.193	0.903	0.002	-0.466	-0.632	0.002
4	B	4	PHE	0	0.061	0.033	3.030	0.427	1.663	0.125	-0.262	-1.100	0.000
5	B	5	ASN	0	-0.026	-0.019	4.968	0.939	1.094	-0.001	-0.009	-0.145	0.000
6	B	6	ILE	0	-0.008	0.005	7.663	0.461	0.461	0.000	0.000	0.000	0.000
7	B	7	LYS	1	0.868	0.933	6.140	2.833	2.833	0.000	0.000	0.000	0.000
8	B	8	GLN	0	-0.018	-0.020	8.038	0.512	0.512	0.000	0.000	0.000	0.000
9	B	9	ASN	0	-0.004	-0.002	9.872	0.432	0.432	0.000	0.000	0.000	0.000
10	B	10	TYR	0	0.013	0.005	12.580	0.179	0.179	0.000	0.000	0.000	0.000
11	B	11	TYR	0	-0.060	-0.053	11.562	0.214	0.214	0.000	0.000	0.000	0.000
12	B	12	THR	0	0.020	-0.006	13.693	0.108	0.108	0.000	0.000	0.000	0.000
13	B	13	GLY	0	-0.001	-0.009	16.114	0.083	0.083	0.000	0.000	0.000	0.000
14	B	14	ASN	0	-0.020	0.011	15.167	0.101	0.101	0.000	0.000	0.000	0.000
15	B	15	PHE	0	0.057	0.010	17.200	-0.078	-0.078	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.031	0.013	18.773	-0.045	-0.045	0.000	0.000	0.000	0.000
17	B	17	GLN	0	0.005	0.002	14.218	-0.032	-0.032	0.000	0.000	0.000	0.000
18	B	18	CYS	0	0.005	0.007	14.071	-0.110	-0.110	0.000	0.000	0.000	0.000
19	B	19	LEU	0	0.028	0.025	14.696	-0.126	-0.126	0.000	0.000	0.000	0.000
20	B	20	GLN	0	-0.008	-0.009	16.638	-0.048	-0.048	0.000	0.000	0.000	0.000
21	B	21	GLU	-1	-0.811	-0.892	10.134	-1.377	-1.377	0.000	0.000	0.000	0.000
22	B	22	ILE	0	-0.002	-0.004	12.000	-0.232	-0.232	0.000	0.000	0.000	0.000
23	B	23	GLU	-1	-0.874	-0.917	14.329	-0.663	-0.663	0.000	0.000	0.000	0.000
24	B	24	LYS	1	0.770	0.878	10.735	1.206	1.206	0.000	0.000	0.000	0.000
25	B	25	PHE	0	-0.009	0.013	8.050	0.105	0.105	0.000	0.000	0.000	0.000
26	B	26	SER	0	-0.030	-0.032	14.181	0.114	0.114	0.000	0.000	0.000	0.000
27	B	27	LYS	1	0.890	0.936	17.453	0.473	0.473	0.000	0.000	0.000	0.000
28	B	28	VAL	0	0.047	0.044	13.029	0.093	0.093	0.000	0.000	0.000	0.000
29	B	29	THR	0	-0.063	-0.045	14.395	-0.101	-0.101	0.000	0.000	0.000	0.000
30	B	30	ASP	-1	-0.761	-0.850	9.798	-1.467	-1.467	0.000	0.000	0.000	0.000
31	B	31	ASN	0	-0.037	-0.027	13.536	0.058	0.058	0.000	0.000	0.000	0.000
32	B	32	THR	0	0.046	0.025	8.398	0.048	0.048	0.000	0.000	0.000	0.000
33	B	33	LEU	0	-0.035	-0.013	10.515	0.015	0.015	0.000	0.000	0.000	0.000
34	B	34	LEU	0	-0.047	-0.016	12.756	0.086	0.086	0.000	0.000	0.000	0.000
35	B	35	PHE	0	0.027	0.021	13.950	0.071	0.071	0.000	0.000	0.000	0.000
36	B	36	TYR	0	0.018	-0.014	10.731	0.107	0.107	0.000	0.000	0.000	0.000
37	B	37	LYS	1	0.811	0.922	15.035	0.756	0.756	0.000	0.000	0.000	0.000
38	B	38	ALA	0	0.002	-0.012	17.354	0.071	0.071	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.937	0.963	17.028	0.637	0.637	0.000	0.000	0.000	0.000
40	B	40	THR	0	-0.057	-0.044	16.657	0.034	0.034	0.000	0.000	0.000	0.000
41	B	41	LEU	0	-0.093	-0.050	19.219	0.052	0.052	0.000	0.000	0.000	0.000
42	B	42	LEU	0	-0.039	-0.006	22.278	0.037	0.037	0.000	0.000	0.000	0.000
43	B	43	ALA	0	-0.062	-0.018	21.082	0.032	0.032	0.000	0.000	0.000	0.000
44	B	44	LEU	0	-0.050	-0.023	21.231	0.015	0.015	0.000	0.000	0.000	0.000
45	B	45	GLY	0	0.029	0.025	24.842	0.013	0.013	0.000	0.000	0.000	0.000
46	B	46	GLN	0	-0.114	-0.061	26.778	0.034	0.034	0.000	0.000	0.000	0.000
47	B	47	TYR	0	0.042	0.010	22.831	-0.039	-0.039	0.000	0.000	0.000	0.000
48	B	48	GLN	0	-0.032	-0.027	25.129	0.040	0.040	0.000	0.000	0.000	0.000
49	B	49	SER	0	0.012	0.019	25.111	-0.021	-0.021	0.000	0.000	0.000	0.000
50	B	50	GLN	0	-0.051	-0.020	19.716	0.011	0.011	0.000	0.000	0.000	0.000
51	B	51	ASP	-1	-0.830	-0.911	22.265	-0.416	-0.416	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.028	0.040	24.845	-0.008	-0.008	0.000	0.000	0.000	0.000
53	B	53	THR	0	-0.079	-0.060	25.517	0.026	0.026	0.000	0.000	0.000	0.000
54	B	54	SER	0	0.032	0.000	21.342	0.012	0.012	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.862	0.960	23.435	0.240	0.240	0.000	0.000	0.000	0.000
56	B	56	LEU	0	0.029	-0.004	16.984	0.008	0.008	0.000	0.000	0.000	0.000
57	B	57	GLY	0	0.096	0.033	21.578	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	58	LYS	1	0.925	0.965	22.306	0.250	0.250	0.000	0.000	0.000	0.000
59	B	59	VAL	0	0.001	-0.001	23.232	0.022	0.022	0.000	0.000	0.000	0.000
60	B	60	LEU	0	0.017	0.013	19.322	0.012	0.012	0.000	0.000	0.000	0.000
61	B	61	ASP	-1	-0.810	-0.906	23.863	-0.329	-0.329	0.000	0.000	0.000	0.000
62	B	62	LEU	0	-0.042	-0.015	27.210	0.016	0.016	0.000	0.000	0.000	0.000
63	B	63	TYR	0	0.001	0.001	24.303	0.005	0.005	0.000	0.000	0.000	0.000
64	B	64	VAL	0	0.032	0.006	25.652	0.011	0.011	0.000	0.000	0.000	0.000
65	B	65	GLN	0	-0.039	-0.011	28.208	0.017	0.017	0.000	0.000	0.000	0.000
66	B	66	PHE	0	-0.064	-0.032	29.108	0.016	0.016	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.011	-0.018	26.858	0.012	0.012	0.000	0.000	0.000	0.000
68	B	68	ASP	-1	-0.967	-0.960	30.979	-0.205	-0.205	0.000	0.000	0.000	0.000
69	B	69	THR	0	-0.136	-0.068	34.221	0.017	0.017	0.000	0.000	0.000	0.000
70	B	70	LYS	1	0.956	0.974	34.960	0.138	0.138	0.000	0.000	0.000	0.000
71	B	71	ASN	0	0.011	0.018	35.253	0.013	0.013	0.000	0.000	0.000	0.000
72	B	72	ILE	0	0.025	0.022	31.011	-0.011	-0.011	0.000	0.000	0.000	0.000
73	B	73	GLU	-1	-0.824	-0.940	33.105	-0.146	-0.146	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.936	-0.960	33.549	-0.183	-0.183	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.011	0.008	26.883	-0.006	-0.006	0.000	0.000	0.000	0.000
76	B	76	GLU	-1	-0.739	-0.866	29.917	-0.160	-0.160	0.000	0.000	0.000	0.000
77	B	77	ASN	0	-0.002	-0.006	31.196	0.011	0.011	0.000	0.000	0.000	0.000
78	B	78	LEU	0	-0.105	-0.044	30.914	0.005	0.005	0.000	0.000	0.000	0.000
79	B	79	LEU	0	-0.059	-0.059	25.103	-0.017	-0.017	0.000	0.000	0.000	0.000
80	B	80	LYS	1	0.888	0.938	27.746	0.161	0.161	0.000	0.000	0.000	0.000
81	B	81	ASP	-1	-0.929	-0.960	30.536	-0.117	-0.117	0.000	0.000	0.000	0.000
82	B	82	LYS	1	0.756	0.906	27.462	0.218	0.218	0.000	0.000	0.000	0.000
83	B	83	GLN	0	-0.004	-0.009	24.671	-0.010	-0.010	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.044	-0.027	22.658	0.002	0.002	0.000	0.000	0.000	0.000
85	B	85	SER	0	0.029	0.025	16.470	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	86	PRO	0	0.110	0.056	15.489	0.012	0.012	0.000	0.000	0.000	0.000
87	B	87	TYR	0	-0.028	-0.024	10.485	0.033	0.033	0.000	0.000	0.000	0.000
88	B	88	GLU	-1	-0.919	-0.971	17.295	-0.309	-0.309	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.050	0.023	20.881	0.009	0.009	0.000	0.000	0.000	0.000
90	B	90	TYR	0	0.030	0.002	17.554	0.001	0.001	0.000	0.000	0.000	0.000
91	B	91	LEU	0	-0.044	-0.019	20.554	0.018	0.018	0.000	0.000	0.000	0.000
92	B	92	LEU	0	0.011	0.007	22.838	0.021	0.021	0.000	0.000	0.000	0.000
93	B	93	ALA	0	0.068	0.049	23.589	0.017	0.017	0.000	0.000	0.000	0.000
94	B	94	THR	0	-0.029	0.002	22.871	0.013	0.013	0.000	0.000	0.000	0.000
95	B	95	ALA	0	0.035	0.011	25.514	0.017	0.017	0.000	0.000	0.000	0.000
96	B	96	GLN	0	0.008	-0.020	28.407	0.014	0.014	0.000	0.000	0.000	0.000
97	B	97	ALA	0	0.037	0.009	27.555	0.013	0.013	0.000	0.000	0.000	0.000
98	B	98	ILE	0	-0.100	-0.035	27.206	0.009	0.009	0.000	0.000	0.000	0.000
99	B	99	LEU	0	-0.089	-0.048	30.698	0.011	0.011	0.000	0.000	0.000	0.000
100	B	100	GLY	0	-0.042	-0.014	32.802	0.011	0.011	0.000	0.000	0.000	0.000
101	B	101	ASP	-1	-0.938	-0.959	33.025	-0.113	-0.113	0.000	0.000	0.000	0.000
102	B	102	LEU	0	0.002	-0.020	29.560	-0.011	-0.011	0.000	0.000	0.000	0.000
103	B	103	ASP	-1	-0.884	-0.937	30.325	-0.093	-0.093	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.842	0.923	30.831	0.141	0.141	0.000	0.000	0.000	0.000
105	B	105	SER	0	-0.049	-0.031	27.218	-0.009	-0.009	0.000	0.000	0.000	0.000
106	B	106	LEU	0	0.039	0.008	25.441	-0.012	-0.012	0.000	0.000	0.000	0.000
107	B	107	GLU	-1	-0.967	-0.969	25.885	-0.103	-0.103	0.000	0.000	0.000	0.000
108	B	108	THR	0	-0.027	-0.030	24.558	0.000	0.000	0.000	0.000	0.000	0.000
109	B	109	CYS	0	-0.089	-0.043	21.977	-0.021	-0.021	0.000	0.000	0.000	0.000
110	B	110	VAL	0	-0.007	-0.010	21.737	-0.010	-0.010	0.000	0.000	0.000	0.000
111	B	111	GLU	-1	-0.806	-0.889	22.802	-0.158	-0.158	0.000	0.000	0.000	0.000
112	B	112	GLY	0	0.003	-0.021	20.535	0.000	0.000	0.000	0.000	0.000	0.000
113	B	113	ILE	0	-0.100	-0.056	17.982	-0.013	-0.013	0.000	0.000	0.000	0.000
114	B	114	ASP	-1	-0.874	-0.927	18.604	-0.066	-0.066	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.167	-0.075	18.256	0.019	0.019	0.000	0.000	0.000	0.000
116	B	116	ASP	-1	-0.916	-0.976	16.752	-0.030	-0.030	0.000	0.000	0.000	0.000
117	B	117	GLU	-1	-0.881	-0.960	10.820	0.211	0.211	0.000	0.000	0.000	0.000
118	B	118	ALA	0	-0.049	0.014	11.833	-0.069	-0.069	0.000	0.000	0.000	0.000
119	B	119	GLU	-1	-0.856	-0.943	9.837	-0.968	-0.968	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.044	0.023	10.960	0.032	0.032	0.000	0.000	0.000	0.000
121	B	121	THR	0	0.027	0.023	12.729	0.018	0.018	0.000	0.000	0.000	0.000
122	B	122	THR	0	0.009	0.008	11.115	0.016	0.016	0.000	0.000	0.000	0.000
123	B	123	GLU	-1	-0.775	-0.876	10.444	-1.127	-1.127	0.000	0.000	0.000	0.000
124	B	124	LEU	0	-0.063	-0.016	14.237	0.045	0.045	0.000	0.000	0.000	0.000
125	B	125	LEU	0	0.031	0.024	15.513	0.032	0.032	0.000	0.000	0.000	0.000
126	B	126	LEU	0	-0.030	-0.004	15.463	0.036	0.036	0.000	0.000	0.000	0.000
127	B	127	LEU	0	0.030	0.014	17.611	0.039	0.039	0.000	0.000	0.000	0.000
128	B	128	ALA	0	0.017	0.018	20.321	0.030	0.030	0.000	0.000	0.000	0.000
129	B	129	ILE	0	-0.028	-0.015	19.986	0.027	0.027	0.000	0.000	0.000	0.000
130	B	130	GLU	-1	-0.894	-0.949	20.297	-0.296	-0.296	0.000	0.000	0.000	0.000
131	B	131	VAL	0	0.028	-0.004	23.444	0.021	0.021	0.000	0.000	0.000	0.000
132	B	132	ALA	0	-0.015	-0.015	25.356	0.018	0.018	0.000	0.000	0.000	0.000
133	B	133	LEU	0	-0.055	-0.037	24.186	0.018	0.018	0.000	0.000	0.000	0.000
134	B	134	LEU	0	-0.073	-0.029	26.925	0.010	0.010	0.000	0.000	0.000	0.000
135	B	135	ASN	0	-0.058	-0.026	29.426	0.007	0.007	0.000	0.000	0.000	0.000
136	B	136	ASN	0	-0.059	-0.025	31.004	0.014	0.014	0.000	0.000	0.000	0.000
137	B	137	ASN	0	0.000	0.019	29.826	0.005	0.005	0.000	0.000	0.000	0.000
138	B	138	VAL	0	0.062	0.021	28.348	0.000	0.000	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.013	0.002	28.182	0.002	0.002	0.000	0.000	0.000	0.000
140	B	140	THR	0	0.042	0.030	27.350	0.013	0.013	0.000	0.000	0.000	0.000
141	B	141	ALA	0	0.041	0.023	24.864	0.003	0.003	0.000	0.000	0.000	0.000
142	B	142	SER	0	-0.050	-0.024	23.805	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	143	THR	0	0.014	-0.003	23.845	0.009	0.009	0.000	0.000	0.000	0.000
144	B	144	ILE	0	-0.008	-0.009	21.568	0.013	0.013	0.000	0.000	0.000	0.000
145	B	145	PHE	0	0.029	0.016	16.867	0.002	0.002	0.000	0.000	0.000	0.000
146	B	146	ASP	-1	-0.921	-0.978	20.037	0.057	0.057	0.000	0.000	0.000	0.000
147	B	147	ASN	0	-0.115	-0.087	21.057	0.037	0.037	0.000	0.000	0.000	0.000
148	B	148	TYR	0	0.075	0.044	13.214	-0.022	-0.022	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.014	-0.016	16.138	0.023	0.023	0.000	0.000	0.000	0.000
150	B	150	ASN	0	-0.142	-0.073	17.366	0.052	0.052	0.000	0.000	0.000	0.000
151	B	151	ALA	0	-0.007	0.017	18.780	0.018	0.018	0.000	0.000	0.000	0.000
152	B	152	ILE	0	0.042	0.039	12.493	0.037	0.037	0.000	0.000	0.000	0.000
153	B	153	GLU	-1	-1.030	-1.006	14.206	0.445	0.445	0.000	0.000	0.000	0.000
154	B	154	ASP	-1	-0.915	-0.973	12.816	0.562	0.562	0.000	0.000	0.000	0.000
155	B	155	THR	0	-0.098	-0.062	8.306	0.168	0.168	0.000	0.000	0.000	0.000
156	B	156	VAL	0	0.095	0.058	8.301	0.442	0.442	0.000	0.000	0.000	0.000
157	B	157	SER	0	-0.080	-0.029	7.284	0.052	0.052	0.000	0.000	0.000	0.000
158	B	158	GLY	0	-0.034	-0.044	3.992	-0.450	-0.101	0.003	-0.091	-0.261	0.000
159	B	159	ASP	-1	-0.793	-0.910	2.321	-9.716	-7.214	3.887	-2.976	-3.413	-0.031
160	B	160	ASN	0	-0.009	-0.014	4.374	0.050	0.113	-0.001	-0.032	-0.030	0.000
161	B	161	GLU	-1	-0.848	-0.885	7.244	0.771	0.771	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.021	0.033	6.710	0.161	0.161	0.000	0.000	0.000	0.000
163	B	163	ILE	0	-0.053	-0.024	8.920	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	164	LEU	0	0.007	-0.005	11.399	0.091	0.091	0.000	0.000	0.000	0.000
165	B	165	ASN	0	-0.007	-0.011	12.390	0.044	0.044	0.000	0.000	0.000	0.000
166	B	166	LEU	0	-0.025	0.010	14.449	0.036	0.036	0.000	0.000	0.000	0.000
167	B	167	ALA	0	0.024	0.007	16.111	0.039	0.039	0.000	0.000	0.000	0.000
168	B	168	GLU	-1	-0.817	-0.907	17.028	0.068	0.068	0.000	0.000	0.000	0.000
169	B	169	SER	0	-0.030	0.004	18.556	0.016	0.016	0.000	0.000	0.000	0.000
170	B	170	TYR	0	-0.003	-0.023	19.419	0.021	0.021	0.000	0.000	0.000	0.000
171	B	171	ILE	0	0.012	0.019	21.395	0.016	0.016	0.000	0.000	0.000	0.000
172	B	172	LYS	1	0.796	0.891	20.250	-0.040	-0.040	0.000	0.000	0.000	0.000
173	B	173	PHE	0	-0.048	-0.009	24.549	0.010	0.010	0.000	0.000	0.000	0.000
174	B	174	ALA	0	0.004	0.012	26.412	0.006	0.006	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.100	-0.075	27.078	0.013	0.013	0.000	0.000	0.000	0.000
176	B	176	ASN	0	0.005	0.004	28.652	0.010	0.010	0.000	0.000	0.000	0.000
177	B	177	LYS	1	0.916	0.972	24.700	-0.013	-0.013	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.913	-0.985	23.713	0.087	0.087	0.000	0.000	0.000	0.000
179	B	179	THR	0	-0.011	-0.006	26.018	0.001	0.001	0.000	0.000	0.000	0.000
180	B	180	ALA	0	0.036	0.011	27.433	-0.003	-0.003	0.000	0.000	0.000	0.000
181	B	181	THR	0	-0.029	-0.028	25.844	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	182	SER	0	0.049	0.022	21.148	-0.012	-0.012	0.000	0.000	0.000	0.000
183	B	183	ASN	0	0.029	0.015	21.455	-0.008	-0.008	0.000	0.000	0.000	0.000
184	B	184	PHE	0	0.012	0.022	22.690	-0.024	-0.024	0.000	0.000	0.000	0.000
185	B	185	TYR	0	-0.019	-0.022	21.167	-0.008	-0.008	0.000	0.000	0.000	0.000
186	B	186	TYR	0	0.021	0.028	14.824	-0.013	-0.013	0.000	0.000	0.000	0.000
187	B	187	TYR	0	0.030	-0.005	18.651	-0.035	-0.035	0.000	0.000	0.000	0.000
188	B	188	GLU	-1	-0.890	-0.941	20.760	-0.023	-0.023	0.000	0.000	0.000	0.000
189	B	189	GLU	-1	-0.927	-0.945	15.583	0.111	0.111	0.000	0.000	0.000	0.000
190	B	190	LEU	0	0.023	0.008	14.374	-0.036	-0.036	0.000	0.000	0.000	0.000
191	B	191	SER	0	-0.090	-0.064	17.602	-0.041	-0.041	0.000	0.000	0.000	0.000
192	B	192	GLN	0	-0.100	-0.061	20.314	-0.006	-0.006	0.000	0.000	0.000	0.000
193	B	193	THR	0	-0.089	-0.041	13.851	0.022	0.022	0.000	0.000	0.000	0.000
194	B	194	PHE	0	-0.025	-0.004	11.573	-0.054	-0.054	0.000	0.000	0.000	0.000
195	B	195	PRO	0	0.057	0.049	17.837	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.005	-0.012	19.836	-0.028	-0.028	0.000	0.000	0.000	0.000
197	B	197	TRP	0	0.027	0.021	22.380	0.025	0.025	0.000	0.000	0.000	0.000
198	B	198	LYS	1	0.932	0.991	18.066	0.413	0.413	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.001	-0.021	18.307	0.022	0.022	0.000	0.000	0.000	0.000
200	B	200	GLN	0	0.006	0.002	21.369	0.043	0.043	0.000	0.000	0.000	0.000
201	B	201	LEU	0	-0.001	-0.018	24.777	0.021	0.021	0.000	0.000	0.000	0.000
202	B	202	GLY	0	0.004	0.026	23.461	0.016	0.016	0.000	0.000	0.000	0.000
203	B	203	LEU	0	0.028	0.009	24.351	0.023	0.023	0.000	0.000	0.000	0.000
204	B	204	LEU	0	-0.005	-0.002	25.700	0.018	0.018	0.000	0.000	0.000	0.000
205	B	205	ASN	0	-0.046	-0.027	27.605	0.019	0.019	0.000	0.000	0.000	0.000
206	B	206	LEU	0	0.023	0.014	24.750	0.013	0.013	0.000	0.000	0.000	0.000
207	B	207	HIS	0	0.014	0.011	28.218	0.019	0.019	0.000	0.000	0.000	0.000
208	B	208	LEU	0	-0.049	-0.028	31.138	0.009	0.009	0.000	0.000	0.000	0.000
209	B	209	GLN	0	0.015	0.020	28.956	0.011	0.011	0.000	0.000	0.000	0.000
210	B	210	GLN	0	-0.045	-0.024	31.073	0.012	0.012	0.000	0.000	0.000	0.000
211	B	211	ARG	1	0.839	0.910	33.448	0.016	0.016	0.000	0.000	0.000	0.000
212	B	212	ASN	0	-0.004	0.005	33.895	0.004	0.004	0.000	0.000	0.000	0.000
213	B	213	ILE	0	0.038	0.001	35.338	-0.005	-0.005	0.000	0.000	0.000	0.000
214	B	214	ALA	0	-0.038	-0.003	37.309	-0.005	-0.005	0.000	0.000	0.000	0.000
215	B	215	GLU	-1	-0.810	-0.906	32.225	-0.021	-0.021	0.000	0.000	0.000	0.000
216	B	216	ALA	0	0.004	0.005	32.778	-0.008	-0.008	0.000	0.000	0.000	0.000
217	B	217	GLN	0	-0.020	-0.028	33.816	-0.010	-0.010	0.000	0.000	0.000	0.000
218	B	218	GLY	0	0.004	0.008	34.447	-0.006	-0.006	0.000	0.000	0.000	0.000
219	B	219	ILE	0	-0.031	-0.022	28.547	-0.008	-0.008	0.000	0.000	0.000	0.000
220	B	220	VAL	0	0.001	-0.002	31.351	-0.014	-0.014	0.000	0.000	0.000	0.000
221	B	221	GLU	-1	-0.896	-0.939	33.859	-0.068	-0.068	0.000	0.000	0.000	0.000
222	B	222	LEU	0	-0.043	-0.019	29.048	-0.004	-0.004	0.000	0.000	0.000	0.000
223	B	223	LEU	0	-0.014	-0.014	27.652	-0.009	-0.009	0.000	0.000	0.000	0.000
224	B	224	LEU	0	-0.027	-0.007	31.390	-0.008	-0.008	0.000	0.000	0.000	0.000
225	B	225	SER	0	-0.024	0.014	32.418	0.000	0.000	0.000	0.000	0.000	0.000
226	B	226	ASP	-1	-0.897	-0.954	32.996	-0.138	-0.138	0.000	0.000	0.000	0.000
227	B	227	TYR	0	0.009	-0.013	23.657	-0.008	-0.008	0.000	0.000	0.000	0.000
228	B	228	TYR	0	0.002	0.012	24.247	-0.010	-0.010	0.000	0.000	0.000	0.000
229	B	229	SER	0	-0.036	-0.025	29.729	-0.014	-0.014	0.000	0.000	0.000	0.000
230	B	230	VAL	0	-0.065	-0.029	32.464	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	231	GLU	-1	-0.960	-0.991	29.020	-0.187	-0.187	0.000	0.000	0.000	0.000
232	B	232	GLN	0	-0.060	-0.025	24.821	-0.038	-0.038	0.000	0.000	0.000	0.000
233	B	233	LYS	1	0.916	0.952	27.939	0.164	0.164	0.000	0.000	0.000	0.000
234	B	234	GLU	-1	-0.777	-0.880	26.026	-0.300	-0.300	0.000	0.000	0.000	0.000
235	B	235	ASN	0	0.049	0.026	22.740	-0.019	-0.019	0.000	0.000	0.000	0.000
236	B	236	ALA	0	-0.090	-0.049	25.560	0.000	0.000	0.000	0.000	0.000	0.000
237	B	237	VAL	0	-0.011	-0.017	28.459	0.018	0.018	0.000	0.000	0.000	0.000
238	B	238	LEU	0	-0.025	0.001	24.031	0.009	0.009	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.011	-0.010	21.924	0.003	0.003	0.000	0.000	0.000	0.000
240	B	240	LYS	1	0.894	0.953	28.744	0.158	0.158	0.000	0.000	0.000	0.000
241	B	241	PRO	0	0.048	0.011	31.431	0.013	0.013	0.000	0.000	0.000	0.000
242	B	242	THR	0	0.034	0.018	28.445	0.006	0.006	0.000	0.000	0.000	0.000
243	B	243	PHE	0	0.022	0.016	30.770	0.011	0.011	0.000	0.000	0.000	0.000
244	B	244	LEU	0	0.018	0.002	32.120	0.012	0.012	0.000	0.000	0.000	0.000
245	B	245	ALA	0	-0.015	-0.008	33.705	0.010	0.010	0.000	0.000	0.000	0.000
246	B	246	ASN	0	0.005	-0.007	30.921	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	247	GLN	0	0.016	0.005	34.494	0.006	0.006	0.000	0.000	0.000	0.000
248	B	248	ILE	0	-0.008	0.003	36.930	0.009	0.009	0.000	0.000	0.000	0.000
249	B	249	THR	0	0.015	-0.002	36.070	0.004	0.004	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.037	-0.004	35.606	0.007	0.007	0.000	0.000	0.000	0.000
251	B	251	ALA	0	0.029	0.002	38.543	0.006	0.006	0.000	0.000	0.000	0.000
252	B	252	LEU	0	-0.011	-0.008	41.399	0.005	0.005	0.000	0.000	0.000	0.000
253	B	253	MET	0	-0.100	-0.022	37.006	0.004	0.004	0.000	0.000	0.000	0.000
254	B	254	GLN	0	-0.053	-0.036	41.961	0.002	0.002	0.000	0.000	0.000	0.000
255	B	255	GLY	0	-0.068	-0.024	44.562	0.002	0.002	0.000	0.000	0.000	0.000
256	B	256	LEU	0	-0.030	-0.012	43.963	0.002	0.002	0.000	0.000	0.000	0.000
257	B	257	ASP	-1	-0.869	-0.951	46.579	-0.049	-0.049	0.000	0.000	0.000	0.000
258	B	258	THR	0	-0.003	-0.018	43.685	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	259	GLU	-1	-0.917	-0.924	44.143	-0.069	-0.069	0.000	0.000	0.000	0.000
260	B	260	ASP	-1	-0.845	-0.919	44.558	-0.067	-0.067	0.000	0.000	0.000	0.000
261	B	261	LEU	0	-0.058	-0.052	45.337	-0.005	-0.005	0.000	0.000	0.000	0.000
262	B	262	THR	0	-0.019	-0.023	40.066	-0.005	-0.005	0.000	0.000	0.000	0.000
263	B	263	ASN	0	-0.063	-0.025	41.004	-0.008	-0.008	0.000	0.000	0.000	0.000
264	B	264	GLN	0	0.045	0.017	42.064	-0.005	-0.005	0.000	0.000	0.000	0.000
265	B	265	LEU	0	-0.064	-0.026	39.603	-0.004	-0.004	0.000	0.000	0.000	0.000
266	B	266	VAL	0	-0.012	-0.005	36.535	-0.005	-0.005	0.000	0.000	0.000	0.000
267	B	267	LYS	1	0.896	0.970	39.192	0.078	0.078	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.061	-0.013	41.674	-0.003	-0.003	0.000	0.000	0.000	0.000
269	B	269	ASP	-1	-0.921	-0.963	36.816	-0.151	-0.151	0.000	0.000	0.000	0.000
270	B	270	HIS	0	0.044	0.022	31.939	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	271	GLU	-1	-0.980	-0.994	36.333	-0.111	-0.111	0.000	0.000	0.000	0.000
272	B	272	HIS	0	0.003	-0.001	31.911	-0.005	-0.005	0.000	0.000	0.000	0.000
273	B	273	ALA	0	0.058	0.024	32.679	0.009	0.009	0.000	0.000	0.000	0.000
274	B	274	PHE	0	0.046	0.027	34.754	0.007	0.007	0.000	0.000	0.000	0.000
275	B	275	ILE	0	0.040	0.022	37.144	0.008	0.008	0.000	0.000	0.000	0.000
276	B	276	LYS	1	0.942	0.968	37.149	0.120	0.120	0.000	0.000	0.000	0.000
277	B	277	HIS	0	0.006	-0.016	36.547	0.002	0.002	0.000	0.000	0.000	0.000
278	B	278	HIS	0	0.019	0.008	40.311	0.003	0.003	0.000	0.000	0.000	0.000
279	B	279	GLN	0	0.008	0.010	42.535	0.007	0.007	0.000	0.000	0.000	0.000
280	B	280	GLU	-1	-0.846	-0.901	41.428	-0.064	-0.064	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.055	-0.031	44.134	0.005	0.005	0.000	0.000	0.000	0.000
282	B	282	ASP	-1	-0.905	-0.945	45.933	-0.057	-0.057	0.000	0.000	0.000	0.000
283	B	283	ALA	0	0.006	0.001	48.002	0.003	0.003	0.000	0.000	0.000	0.000
284	B	284	LYS	1	0.861	0.901	44.343	0.059	0.059	0.000	0.000	0.000	0.000
285	B	285	PHE	0	0.007	0.010	50.050	0.004	0.004	0.000	0.000	0.000	0.000
286	B	286	ASP	-1	-0.777	-0.866	52.332	-0.045	-0.045	0.000	0.000	0.000	0.000
287	B	287	GLU	-1	-0.899	-0.951	52.151	-0.041	-0.041	0.000	0.000	0.000	0.000
288	B	288	LEU	0	-0.060	-0.044	53.327	0.003	0.003	0.000	0.000	0.000	0.000
289	B	289	VAL	0	-0.008	0.006	56.383	0.002	0.002	0.000	0.000	0.000	0.000
290	B	290	ARG	1	0.774	0.865	57.098	0.046	0.046	0.000	0.000	0.000	0.000
291	B	291	LYS	1	0.786	0.896	54.946	0.037	0.037	0.000	0.000	0.000	0.000
292	B	292	TYR	0	-0.046	-0.030	57.692	0.002	0.002	0.000	0.000	0.000	0.000
293	B	293	ASP	-1	-0.992	-0.959	62.554	-0.029	-0.029	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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