FMO DATABASE

FMODB ID: ZY42N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4239035.190583
FMO2-HF: Nuclear repulsion	4122386.085447
FMO2-HF: Total energy	-116649.105136
FMO2-MP2: Total energy	-116994.449651

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.
-2.661	3.565	1.202	-2.89	-4.539	-0.019

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 : 0.016 / q_NPA : 0.016

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	-0.041	-0.050	3.858	-0.380	1.246	-0.016	-0.812	-0.797	0.003
4	B	4	PHE	0	0.053	0.032	3.135	0.302	1.225	0.074	-0.145	-0.853	0.000
5	B	5	ASN	0	-0.004	0.010	4.984	1.008	1.162	-0.001	-0.006	-0.147	0.000
6	B	6	ILE	0	-0.023	0.003	7.693	0.326	0.326	0.000	0.000	0.000	0.000
7	B	7	LYS	1	0.887	0.964	6.862	1.308	1.308	0.000	0.000	0.000	0.000
8	B	8	GLN	0	0.036	0.017	8.488	0.300	0.300	0.000	0.000	0.000	0.000
9	B	9	ASN	0	0.020	0.028	10.137	0.269	0.269	0.000	0.000	0.000	0.000
10	B	10	TYR	0	-0.013	-0.005	12.704	0.103	0.103	0.000	0.000	0.000	0.000
11	B	11	TYR	0	-0.069	-0.061	11.967	0.118	0.118	0.000	0.000	0.000	0.000
12	B	12	THR	0	0.042	-0.006	13.877	0.057	0.057	0.000	0.000	0.000	0.000
13	B	13	GLY	0	-0.025	-0.021	16.423	0.045	0.045	0.000	0.000	0.000	0.000
14	B	14	ASN	0	-0.026	-0.001	15.286	0.057	0.057	0.000	0.000	0.000	0.000
15	B	15	PHE	0	0.058	0.011	17.301	-0.059	-0.059	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.040	0.016	18.762	-0.046	-0.046	0.000	0.000	0.000	0.000
17	B	17	GLN	0	-0.016	-0.006	14.335	-0.033	-0.033	0.000	0.000	0.000	0.000
18	B	18	CYS	0	-0.024	-0.008	14.065	-0.105	-0.105	0.000	0.000	0.000	0.000
19	B	19	LEU	0	0.055	0.027	14.587	-0.117	-0.117	0.000	0.000	0.000	0.000
20	B	20	GLN	0	-0.003	-0.021	16.644	-0.066	-0.066	0.000	0.000	0.000	0.000
21	B	21	GLU	-1	-0.897	-0.965	10.036	-1.219	-1.219	0.000	0.000	0.000	0.000
22	B	22	ILE	0	-0.035	-0.018	11.935	-0.221	-0.221	0.000	0.000	0.000	0.000
23	B	23	GLU	-1	-0.984	-0.975	14.177	-0.537	-0.537	0.000	0.000	0.000	0.000
24	B	24	LYS	1	0.826	0.917	11.219	0.946	0.946	0.000	0.000	0.000	0.000
25	B	25	PHE	0	0.004	0.021	8.011	0.097	0.097	0.000	0.000	0.000	0.000
26	B	26	SER	0	-0.022	-0.028	13.957	0.095	0.095	0.000	0.000	0.000	0.000
27	B	27	LYS	1	0.872	0.928	17.339	0.435	0.435	0.000	0.000	0.000	0.000
28	B	28	VAL	0	0.057	0.051	12.654	0.091	0.091	0.000	0.000	0.000	0.000
29	B	29	THR	0	-0.059	-0.047	14.330	-0.082	-0.082	0.000	0.000	0.000	0.000
30	B	30	ASP	-1	-0.788	-0.885	10.043	-1.171	-1.171	0.000	0.000	0.000	0.000
31	B	31	ASN	0	0.004	-0.004	13.624	0.052	0.052	0.000	0.000	0.000	0.000
32	B	32	THR	0	0.043	0.002	9.212	0.053	0.053	0.000	0.000	0.000	0.000
33	B	33	LEU	0	-0.022	-0.016	11.067	0.032	0.032	0.000	0.000	0.000	0.000
34	B	34	LEU	0	-0.046	-0.013	13.173	0.081	0.081	0.000	0.000	0.000	0.000
35	B	35	PHE	0	0.007	0.013	14.364	0.052	0.052	0.000	0.000	0.000	0.000
36	B	36	TYR	0	0.027	0.005	11.324	0.050	0.050	0.000	0.000	0.000	0.000
37	B	37	LYS	1	0.910	0.995	15.221	0.638	0.638	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.001	-0.011	17.535	0.057	0.057	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.951	0.973	17.506	0.349	0.349	0.000	0.000	0.000	0.000
40	B	40	THR	0	-0.041	-0.022	16.907	0.029	0.029	0.000	0.000	0.000	0.000
41	B	41	LEU	0	-0.076	-0.036	19.438	0.036	0.036	0.000	0.000	0.000	0.000
42	B	42	LEU	0	-0.050	-0.012	22.446	0.027	0.027	0.000	0.000	0.000	0.000
43	B	43	ALA	0	-0.069	-0.022	21.433	0.024	0.024	0.000	0.000	0.000	0.000
44	B	44	LEU	0	-0.046	-0.019	20.888	0.010	0.010	0.000	0.000	0.000	0.000
45	B	45	GLY	0	0.033	0.026	25.004	0.007	0.007	0.000	0.000	0.000	0.000
46	B	46	GLN	0	-0.110	-0.061	26.957	0.025	0.025	0.000	0.000	0.000	0.000
47	B	47	TYR	0	0.070	0.029	23.475	-0.030	-0.030	0.000	0.000	0.000	0.000
48	B	48	GLN	0	-0.017	-0.019	25.350	0.031	0.031	0.000	0.000	0.000	0.000
49	B	49	SER	0	0.023	0.017	25.510	-0.019	-0.019	0.000	0.000	0.000	0.000
50	B	50	GLN	0	-0.059	-0.020	21.252	0.007	0.007	0.000	0.000	0.000	0.000
51	B	51	ASP	-1	-0.871	-0.932	23.131	-0.354	-0.354	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.025	0.038	25.203	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	53	THR	0	-0.055	-0.047	25.619	0.015	0.015	0.000	0.000	0.000	0.000
54	B	54	SER	0	0.043	0.006	21.572	0.011	0.011	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.862	0.962	23.701	0.192	0.192	0.000	0.000	0.000	0.000
56	B	56	LEU	0	0.054	0.003	17.732	0.010	0.010	0.000	0.000	0.000	0.000
57	B	57	GLY	0	0.092	0.026	21.975	0.005	0.005	0.000	0.000	0.000	0.000
58	B	58	LYS	1	0.917	0.966	22.776	0.188	0.188	0.000	0.000	0.000	0.000
59	B	59	VAL	0	0.004	0.002	23.735	0.018	0.018	0.000	0.000	0.000	0.000
60	B	60	LEU	0	0.017	0.013	20.372	0.012	0.012	0.000	0.000	0.000	0.000
61	B	61	ASP	-1	-0.841	-0.933	24.522	-0.240	-0.240	0.000	0.000	0.000	0.000
62	B	62	LEU	0	-0.037	-0.010	27.837	0.014	0.014	0.000	0.000	0.000	0.000
63	B	63	TYR	0	-0.007	0.003	24.705	0.010	0.010	0.000	0.000	0.000	0.000
64	B	64	VAL	0	0.020	0.000	26.129	0.010	0.010	0.000	0.000	0.000	0.000
65	B	65	GLN	0	-0.030	-0.005	28.577	0.014	0.014	0.000	0.000	0.000	0.000
66	B	66	PHE	0	-0.047	-0.016	29.658	0.011	0.011	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.019	-0.029	27.254	0.008	0.008	0.000	0.000	0.000	0.000
68	B	68	ASP	-1	-0.963	-0.957	31.212	-0.127	-0.127	0.000	0.000	0.000	0.000
69	B	69	THR	0	-0.139	-0.057	34.452	0.010	0.010	0.000	0.000	0.000	0.000
70	B	70	LYS	1	0.936	0.964	35.243	0.071	0.071	0.000	0.000	0.000	0.000
71	B	71	ASN	0	0.067	0.047	36.213	0.006	0.006	0.000	0.000	0.000	0.000
72	B	72	ILE	0	0.049	0.018	31.421	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	73	GLU	-1	-0.871	-0.951	33.858	-0.084	-0.084	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.955	-0.977	34.139	-0.122	-0.122	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.009	0.008	27.578	-0.005	-0.005	0.000	0.000	0.000	0.000
76	B	76	GLU	-1	-0.788	-0.920	30.603	-0.078	-0.078	0.000	0.000	0.000	0.000
77	B	77	ASN	0	0.002	-0.001	31.934	0.007	0.007	0.000	0.000	0.000	0.000
78	B	78	LEU	0	-0.129	-0.059	31.488	0.001	0.001	0.000	0.000	0.000	0.000
79	B	79	LEU	0	-0.075	-0.073	25.594	-0.014	-0.014	0.000	0.000	0.000	0.000
80	B	80	LYS	1	0.966	0.987	29.081	0.074	0.074	0.000	0.000	0.000	0.000
81	B	81	ASP	-1	-0.914	-0.951	31.159	-0.064	-0.064	0.000	0.000	0.000	0.000
82	B	82	LYS	1	0.804	0.932	27.969	0.142	0.142	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.006	-0.011	25.101	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.056	-0.023	23.085	-0.003	-0.003	0.000	0.000	0.000	0.000
85	B	85	SER	0	0.032	0.032	17.010	0.021	0.021	0.000	0.000	0.000	0.000
86	B	86	PRO	0	0.107	0.058	16.251	0.000	0.000	0.000	0.000	0.000	0.000
87	B	87	TYR	0	0.012	0.027	11.161	-0.008	-0.008	0.000	0.000	0.000	0.000
88	B	88	GLU	-1	-0.936	-0.984	18.052	-0.211	-0.211	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.063	0.037	21.548	0.004	0.004	0.000	0.000	0.000	0.000
90	B	90	TYR	0	0.015	0.001	17.450	-0.005	-0.005	0.000	0.000	0.000	0.000
91	B	91	LEU	0	-0.056	-0.022	21.027	0.011	0.011	0.000	0.000	0.000	0.000
92	B	92	LEU	0	0.015	0.019	23.403	0.013	0.013	0.000	0.000	0.000	0.000
93	B	93	ALA	0	0.072	0.041	24.113	0.010	0.010	0.000	0.000	0.000	0.000
94	B	94	THR	0	-0.009	0.001	23.401	0.009	0.009	0.000	0.000	0.000	0.000
95	B	95	ALA	0	0.027	0.002	25.835	0.009	0.009	0.000	0.000	0.000	0.000
96	B	96	GLN	0	-0.016	-0.031	28.812	0.015	0.015	0.000	0.000	0.000	0.000
97	B	97	ALA	0	0.050	0.012	27.858	0.007	0.007	0.000	0.000	0.000	0.000
98	B	98	ILE	0	-0.100	-0.024	27.788	0.006	0.006	0.000	0.000	0.000	0.000
99	B	99	LEU	0	-0.087	-0.055	31.011	0.005	0.005	0.000	0.000	0.000	0.000
100	B	100	GLY	0	-0.049	-0.014	33.109	0.006	0.006	0.000	0.000	0.000	0.000
101	B	101	ASP	-1	-0.948	-0.959	33.252	-0.036	-0.036	0.000	0.000	0.000	0.000
102	B	102	LEU	0	0.007	-0.019	29.574	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	103	ASP	-1	-0.920	-0.953	30.666	-0.009	-0.009	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.875	0.952	31.382	0.067	0.067	0.000	0.000	0.000	0.000
105	B	105	SER	0	-0.051	-0.036	27.724	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	106	LEU	0	0.033	-0.003	26.008	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	107	GLU	-1	-0.957	-0.969	26.429	-0.017	-0.017	0.000	0.000	0.000	0.000
108	B	108	THR	0	-0.028	-0.023	25.111	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	CYS	0	-0.062	-0.028	22.705	-0.011	-0.011	0.000	0.000	0.000	0.000
110	B	110	VAL	0	-0.029	-0.021	22.465	0.002	0.002	0.000	0.000	0.000	0.000
111	B	111	GLU	-1	-0.923	-0.947	23.600	-0.049	-0.049	0.000	0.000	0.000	0.000
112	B	112	GLY	0	-0.017	-0.039	21.309	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	113	ILE	0	-0.125	-0.065	18.596	0.002	0.002	0.000	0.000	0.000	0.000
114	B	114	ASP	-1	-0.851	-0.920	19.325	0.057	0.057	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.110	-0.045	18.726	0.013	0.013	0.000	0.000	0.000	0.000
116	B	116	ASP	-1	-0.912	-0.973	17.350	0.118	0.118	0.000	0.000	0.000	0.000
117	B	117	GLU	-1	-0.865	-0.964	11.886	0.537	0.537	0.000	0.000	0.000	0.000
118	B	118	ALA	0	-0.062	0.006	12.297	-0.034	-0.034	0.000	0.000	0.000	0.000
119	B	119	GLU	-1	-0.895	-0.961	10.239	-0.686	-0.686	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.046	-0.004	11.709	-0.021	-0.021	0.000	0.000	0.000	0.000
121	B	121	THR	0	0.007	0.020	13.540	0.026	0.026	0.000	0.000	0.000	0.000
122	B	122	THR	0	0.034	0.020	11.307	-0.013	-0.013	0.000	0.000	0.000	0.000
123	B	123	GLU	-1	-0.780	-0.891	10.911	-0.483	-0.483	0.000	0.000	0.000	0.000
124	B	124	LEU	0	-0.035	-0.011	14.566	0.007	0.007	0.000	0.000	0.000	0.000
125	B	125	LEU	0	0.032	0.027	16.099	0.010	0.010	0.000	0.000	0.000	0.000
126	B	126	LEU	0	-0.014	-0.003	15.809	0.011	0.011	0.000	0.000	0.000	0.000
127	B	127	LEU	0	0.037	0.019	18.020	0.013	0.013	0.000	0.000	0.000	0.000
128	B	128	ALA	0	0.024	0.015	20.646	0.009	0.009	0.000	0.000	0.000	0.000
129	B	129	ILE	0	-0.028	-0.013	19.813	0.008	0.008	0.000	0.000	0.000	0.000
130	B	130	GLU	-1	-0.960	-0.981	20.850	-0.093	-0.093	0.000	0.000	0.000	0.000
131	B	131	VAL	0	0.026	0.003	23.892	0.005	0.005	0.000	0.000	0.000	0.000
132	B	132	ALA	0	-0.036	-0.024	25.747	0.005	0.005	0.000	0.000	0.000	0.000
133	B	133	LEU	0	-0.053	-0.038	24.753	0.005	0.005	0.000	0.000	0.000	0.000
134	B	134	LEU	0	-0.071	-0.024	27.689	0.001	0.001	0.000	0.000	0.000	0.000
135	B	135	ASN	0	-0.029	-0.017	29.880	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	136	ASN	0	-0.025	-0.005	31.497	0.000	0.000	0.000	0.000	0.000	0.000
137	B	137	ASN	0	-0.021	0.014	30.278	0.002	0.002	0.000	0.000	0.000	0.000
138	B	138	VAL	0	0.072	0.017	28.563	0.005	0.005	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.019	0.002	28.512	0.008	0.008	0.000	0.000	0.000	0.000
140	B	140	THR	0	0.035	0.036	27.638	0.012	0.012	0.000	0.000	0.000	0.000
141	B	141	ALA	0	0.044	0.020	25.310	0.008	0.008	0.000	0.000	0.000	0.000
142	B	142	SER	0	-0.042	-0.023	24.233	0.010	0.010	0.000	0.000	0.000	0.000
143	B	143	THR	0	0.009	-0.014	24.217	0.012	0.012	0.000	0.000	0.000	0.000
144	B	144	ILE	0	-0.030	-0.020	21.829	0.012	0.012	0.000	0.000	0.000	0.000
145	B	145	PHE	0	0.025	0.009	17.002	0.010	0.010	0.000	0.000	0.000	0.000
146	B	146	ASP	-1	-0.943	-0.985	20.414	0.184	0.184	0.000	0.000	0.000	0.000
147	B	147	ASN	0	-0.084	-0.073	21.313	0.035	0.035	0.000	0.000	0.000	0.000
148	B	148	TYR	0	0.047	0.038	13.877	0.004	0.004	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.008	-0.007	16.633	0.043	0.043	0.000	0.000	0.000	0.000
150	B	150	ASN	0	-0.137	-0.070	17.358	0.051	0.051	0.000	0.000	0.000	0.000
151	B	151	ALA	0	0.009	0.018	18.764	0.002	0.002	0.000	0.000	0.000	0.000
152	B	152	ILE	0	0.038	0.046	12.805	0.018	0.018	0.000	0.000	0.000	0.000
153	B	153	GLU	-1	-1.017	-1.005	13.923	0.515	0.515	0.000	0.000	0.000	0.000
154	B	154	ASP	-1	-0.927	-0.981	12.439	0.657	0.657	0.000	0.000	0.000	0.000
155	B	155	THR	0	-0.109	-0.060	7.812	0.156	0.156	0.000	0.000	0.000	0.000
156	B	156	VAL	0	0.089	0.059	7.922	0.467	0.467	0.000	0.000	0.000	0.000
157	B	157	SER	0	-0.034	0.005	7.515	0.224	0.224	0.000	0.000	0.000	0.000
158	B	158	GLY	0	-0.047	-0.051	3.693	-0.379	-0.075	0.004	-0.062	-0.246	0.000
159	B	159	ASP	-1	-0.822	-0.947	2.596	-7.777	-4.579	1.142	-1.852	-2.488	-0.022
160	B	160	ASN	0	-0.001	-0.015	4.721	-0.130	-0.109	-0.001	-0.013	-0.008	0.000
161	B	161	GLU	-1	-0.928	-0.944	7.338	0.872	0.872	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.012	0.026	8.009	-0.007	-0.007	0.000	0.000	0.000	0.000
163	B	163	ILE	0	-0.040	-0.024	9.970	-0.050	-0.050	0.000	0.000	0.000	0.000
164	B	164	LEU	0	0.005	-0.012	11.699	0.018	0.018	0.000	0.000	0.000	0.000
165	B	165	ASN	0	-0.003	-0.008	12.099	0.007	0.007	0.000	0.000	0.000	0.000
166	B	166	LEU	0	-0.003	0.028	14.448	-0.007	-0.007	0.000	0.000	0.000	0.000
167	B	167	ALA	0	0.029	0.002	16.380	0.003	0.003	0.000	0.000	0.000	0.000
168	B	168	GLU	-1	-0.865	-0.936	17.538	0.240	0.240	0.000	0.000	0.000	0.000
169	B	169	SER	0	-0.031	0.022	18.576	-0.013	-0.013	0.000	0.000	0.000	0.000
170	B	170	TYR	0	0.057	0.010	19.851	0.003	0.003	0.000	0.000	0.000	0.000
171	B	171	ILE	0	0.010	0.020	21.796	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	172	LYS	1	0.832	0.902	20.185	-0.197	-0.197	0.000	0.000	0.000	0.000
173	B	173	PHE	0	-0.056	-0.013	24.558	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	174	ALA	0	0.006	0.015	26.417	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.093	-0.056	27.342	0.004	0.004	0.000	0.000	0.000	0.000
176	B	176	ASN	0	-0.004	-0.006	28.705	0.004	0.004	0.000	0.000	0.000	0.000
177	B	177	LYS	1	0.920	0.970	24.870	-0.138	-0.138	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.941	-0.989	24.187	0.194	0.194	0.000	0.000	0.000	0.000
179	B	179	THR	0	-0.002	0.009	26.104	0.006	0.006	0.000	0.000	0.000	0.000
180	B	180	ALA	0	0.032	0.008	27.482	0.000	0.000	0.000	0.000	0.000	0.000
181	B	181	THR	0	0.013	-0.013	25.731	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	182	SER	0	0.038	0.018	21.025	-0.007	-0.007	0.000	0.000	0.000	0.000
183	B	183	ASN	0	0.020	0.007	21.544	0.015	0.015	0.000	0.000	0.000	0.000
184	B	184	PHE	0	-0.003	0.017	22.715	-0.014	-0.014	0.000	0.000	0.000	0.000
185	B	185	TYR	0	-0.005	-0.010	21.201	-0.009	-0.009	0.000	0.000	0.000	0.000
186	B	186	TYR	0	0.028	0.028	14.841	-0.006	-0.006	0.000	0.000	0.000	0.000
187	B	187	TYR	0	0.015	-0.028	18.636	-0.016	-0.016	0.000	0.000	0.000	0.000
188	B	188	GLU	-1	-0.930	-0.966	20.765	0.102	0.102	0.000	0.000	0.000	0.000
189	B	189	GLU	-1	-0.916	-0.918	15.990	0.314	0.314	0.000	0.000	0.000	0.000
190	B	190	LEU	0	-0.001	-0.001	14.731	-0.027	-0.027	0.000	0.000	0.000	0.000
191	B	191	SER	0	-0.096	-0.088	17.718	-0.037	-0.037	0.000	0.000	0.000	0.000
192	B	192	GLN	0	-0.059	-0.036	20.409	-0.007	-0.007	0.000	0.000	0.000	0.000
193	B	193	THR	0	-0.082	-0.035	14.400	0.017	0.017	0.000	0.000	0.000	0.000
194	B	194	PHE	0	-0.044	-0.014	12.274	-0.033	-0.033	0.000	0.000	0.000	0.000
195	B	195	PRO	0	0.022	0.040	18.207	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.032	-0.008	20.428	-0.030	-0.030	0.000	0.000	0.000	0.000
197	B	197	TRP	0	0.021	0.016	22.686	0.022	0.022	0.000	0.000	0.000	0.000
198	B	198	LYS	1	0.920	1.000	18.250	0.187	0.187	0.000	0.000	0.000	0.000
199	B	199	THR	0	0.029	0.007	18.754	0.012	0.012	0.000	0.000	0.000	0.000
200	B	200	GLN	0	-0.017	-0.006	21.612	0.035	0.035	0.000	0.000	0.000	0.000
201	B	201	LEU	0	0.015	-0.021	25.052	0.012	0.012	0.000	0.000	0.000	0.000
202	B	202	GLY	0	-0.007	0.013	23.468	0.009	0.009	0.000	0.000	0.000	0.000
203	B	203	LEU	0	0.018	0.003	24.434	0.013	0.013	0.000	0.000	0.000	0.000
204	B	204	LEU	0	-0.001	-0.001	25.708	0.009	0.009	0.000	0.000	0.000	0.000
205	B	205	ASN	0	0.005	0.004	27.205	0.007	0.007	0.000	0.000	0.000	0.000
206	B	206	LEU	0	0.031	0.011	24.337	0.006	0.006	0.000	0.000	0.000	0.000
207	B	207	HIS	0	0.010	0.004	28.182	0.007	0.007	0.000	0.000	0.000	0.000
208	B	208	LEU	0	-0.031	-0.016	31.096	0.003	0.003	0.000	0.000	0.000	0.000
209	B	209	GLN	0	-0.055	-0.024	29.050	0.008	0.008	0.000	0.000	0.000	0.000
210	B	210	GLN	0	-0.019	0.001	30.850	0.005	0.005	0.000	0.000	0.000	0.000
211	B	211	ARG	1	0.865	0.922	33.458	-0.047	-0.047	0.000	0.000	0.000	0.000
212	B	212	ASN	0	0.015	0.023	33.375	-0.004	-0.004	0.000	0.000	0.000	0.000
213	B	213	ILE	0	0.045	-0.003	35.292	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	214	ALA	0	-0.042	-0.003	37.348	-0.004	-0.004	0.000	0.000	0.000	0.000
215	B	215	GLU	-1	-0.850	-0.941	32.244	0.040	0.040	0.000	0.000	0.000	0.000
216	B	216	ALA	0	0.000	0.005	32.847	-0.005	-0.005	0.000	0.000	0.000	0.000
217	B	217	GLN	0	0.021	0.004	33.920	-0.006	-0.006	0.000	0.000	0.000	0.000
218	B	218	GLY	0	0.012	0.008	34.681	-0.006	-0.006	0.000	0.000	0.000	0.000
219	B	219	ILE	0	-0.021	-0.013	28.413	-0.006	-0.006	0.000	0.000	0.000	0.000
220	B	220	VAL	0	-0.002	0.002	31.680	-0.010	-0.010	0.000	0.000	0.000	0.000
221	B	221	GLU	-1	-0.954	-0.983	34.164	-0.014	-0.014	0.000	0.000	0.000	0.000
222	B	222	LEU	0	-0.036	-0.010	29.317	-0.006	-0.006	0.000	0.000	0.000	0.000
223	B	223	LEU	0	-0.017	-0.022	28.485	-0.008	-0.008	0.000	0.000	0.000	0.000
224	B	224	LEU	0	-0.024	-0.002	31.732	-0.009	-0.009	0.000	0.000	0.000	0.000
225	B	225	SER	0	-0.023	0.029	32.776	-0.005	-0.005	0.000	0.000	0.000	0.000
226	B	226	ASP	-1	-0.881	-0.951	33.327	-0.074	-0.074	0.000	0.000	0.000	0.000
227	B	227	TYR	0	0.014	-0.022	24.243	-0.010	-0.010	0.000	0.000	0.000	0.000
228	B	228	TYR	0	0.006	0.006	25.229	-0.012	-0.012	0.000	0.000	0.000	0.000
229	B	229	SER	0	-0.065	-0.053	29.990	-0.011	-0.011	0.000	0.000	0.000	0.000
230	B	230	VAL	0	-0.075	-0.029	32.756	-0.004	-0.004	0.000	0.000	0.000	0.000
231	B	231	GLU	-1	-0.944	-0.982	29.310	-0.114	-0.114	0.000	0.000	0.000	0.000
232	B	232	GLN	0	-0.064	-0.018	24.665	-0.027	-0.027	0.000	0.000	0.000	0.000
233	B	233	LYS	1	0.909	0.947	28.091	0.105	0.105	0.000	0.000	0.000	0.000
234	B	234	GLU	-1	-0.791	-0.884	25.965	-0.195	-0.195	0.000	0.000	0.000	0.000
235	B	235	ASN	0	0.047	0.017	22.987	-0.012	-0.012	0.000	0.000	0.000	0.000
236	B	236	ALA	0	-0.101	-0.047	25.708	0.008	0.008	0.000	0.000	0.000	0.000
237	B	237	VAL	0	0.005	-0.012	28.658	0.014	0.014	0.000	0.000	0.000	0.000
238	B	238	LEU	0	-0.026	0.004	24.313	0.007	0.007	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.022	-0.008	22.174	0.008	0.008	0.000	0.000	0.000	0.000
240	B	240	LYS	1	0.991	1.016	28.988	0.081	0.081	0.000	0.000	0.000	0.000
241	B	241	PRO	0	0.066	0.031	31.590	0.010	0.010	0.000	0.000	0.000	0.000
242	B	242	THR	0	0.049	0.007	28.728	0.004	0.004	0.000	0.000	0.000	0.000
243	B	243	PHE	0	0.007	0.012	31.147	0.009	0.009	0.000	0.000	0.000	0.000
244	B	244	LEU	0	0.004	-0.003	32.368	0.009	0.009	0.000	0.000	0.000	0.000
245	B	245	ALA	0	-0.002	-0.002	33.833	0.007	0.007	0.000	0.000	0.000	0.000
246	B	246	ASN	0	0.010	-0.008	31.141	0.001	0.001	0.000	0.000	0.000	0.000
247	B	247	GLN	0	0.013	0.009	34.557	0.001	0.001	0.000	0.000	0.000	0.000
248	B	248	ILE	0	0.020	0.017	37.092	0.005	0.005	0.000	0.000	0.000	0.000
249	B	249	THR	0	-0.057	-0.024	36.053	0.005	0.005	0.000	0.000	0.000	0.000
250	B	250	LEU	0	0.006	0.009	36.345	0.005	0.005	0.000	0.000	0.000	0.000
251	B	251	ALA	0	0.014	-0.001	38.547	0.003	0.003	0.000	0.000	0.000	0.000
252	B	252	LEU	0	-0.006	-0.006	41.397	0.002	0.002	0.000	0.000	0.000	0.000
253	B	253	MET	0	-0.103	-0.021	37.094	0.002	0.002	0.000	0.000	0.000	0.000
254	B	254	GLN	0	-0.052	-0.034	41.656	0.000	0.000	0.000	0.000	0.000	0.000
255	B	255	GLY	0	-0.066	-0.028	44.531	0.000	0.000	0.000	0.000	0.000	0.000
256	B	256	LEU	0	-0.033	-0.019	44.234	0.000	0.000	0.000	0.000	0.000	0.000
257	B	257	ASP	-1	-0.863	-0.950	46.671	-0.010	-0.010	0.000	0.000	0.000	0.000
258	B	258	THR	0	-0.047	-0.021	43.290	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	259	GLU	-1	-0.923	-0.942	44.261	-0.017	-0.017	0.000	0.000	0.000	0.000
260	B	260	ASP	-1	-0.856	-0.940	44.693	-0.021	-0.021	0.000	0.000	0.000	0.000
261	B	261	LEU	0	-0.055	-0.036	45.567	-0.003	-0.003	0.000	0.000	0.000	0.000
262	B	262	THR	0	-0.002	-0.008	40.331	-0.004	-0.004	0.000	0.000	0.000	0.000
263	B	263	ASN	0	-0.040	-0.009	41.294	-0.006	-0.006	0.000	0.000	0.000	0.000
264	B	264	GLN	0	0.045	0.014	42.330	-0.004	-0.004	0.000	0.000	0.000	0.000
265	B	265	LEU	0	-0.113	-0.047	39.557	-0.004	-0.004	0.000	0.000	0.000	0.000
266	B	266	VAL	0	0.022	0.008	37.030	-0.003	-0.003	0.000	0.000	0.000	0.000
267	B	267	LYS	1	0.945	0.988	39.642	0.029	0.029	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.091	-0.032	42.117	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	269	ASP	-1	-0.995	-1.001	37.538	-0.078	-0.078	0.000	0.000	0.000	0.000
270	B	270	HIS	0	0.059	0.036	32.570	-0.003	-0.003	0.000	0.000	0.000	0.000
271	B	271	GLU	-1	-0.968	-0.998	36.769	-0.055	-0.055	0.000	0.000	0.000	0.000
272	B	272	HIS	0	-0.005	-0.005	31.888	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	273	ALA	0	0.058	0.020	33.217	0.005	0.005	0.000	0.000	0.000	0.000
274	B	274	PHE	0	0.041	0.019	35.246	0.003	0.003	0.000	0.000	0.000	0.000
275	B	275	ILE	0	0.042	0.026	37.575	0.004	0.004	0.000	0.000	0.000	0.000
276	B	276	LYS	1	0.943	0.969	37.610	0.045	0.045	0.000	0.000	0.000	0.000
277	B	277	HIS	0	0.001	-0.021	37.005	0.003	0.003	0.000	0.000	0.000	0.000
278	B	278	HIS	0	0.013	0.000	40.811	0.000	0.000	0.000	0.000	0.000	0.000
279	B	279	GLN	0	0.005	0.008	42.765	0.003	0.003	0.000	0.000	0.000	0.000
280	B	280	GLU	-1	-0.954	-0.970	42.017	-0.010	-0.010	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.086	-0.033	44.339	0.003	0.003	0.000	0.000	0.000	0.000
282	B	282	ASP	-1	-0.915	-0.954	46.410	-0.015	-0.015	0.000	0.000	0.000	0.000
283	B	283	ALA	0	0.037	0.021	48.492	0.001	0.001	0.000	0.000	0.000	0.000
284	B	284	LYS	1	0.956	0.958	45.712	0.003	0.003	0.000	0.000	0.000	0.000
285	B	285	PHE	0	0.007	0.013	50.545	0.002	0.002	0.000	0.000	0.000	0.000
286	B	286	ASP	-1	-0.852	-0.927	52.767	-0.012	-0.012	0.000	0.000	0.000	0.000
287	B	287	GLU	-1	-1.052	-1.034	52.652	-0.005	-0.005	0.000	0.000	0.000	0.000
288	B	288	LEU	0	-0.066	-0.047	53.394	0.001	0.001	0.000	0.000	0.000	0.000
289	B	289	VAL	0	0.002	0.017	56.864	0.001	0.001	0.000	0.000	0.000	0.000
290	B	290	ARG	1	0.883	0.937	57.968	0.012	0.012	0.000	0.000	0.000	0.000
291	B	291	LYS	1	0.889	0.954	56.650	0.000	0.000	0.000	0.000	0.000	0.000
292	B	292	TYR	0	-0.039	-0.033	58.329	0.002	0.002	0.000	0.000	0.000	0.000
293	B	293	ASP	-1	-0.997	-0.960	62.990	-0.005	-0.005	0.000	0.000	0.000	0.000

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