FMO DATABASE

FMODB ID: ZN6VN

Calculation Name: 4MUO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MUO

Chain ID: A

ChEMBL ID:

UniProt ID: P30177

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4540038.570178
FMO2-HF: Nuclear repulsion	4418901.217492
FMO2-HF: Total energy	-121137.352686
FMO2-MP2: Total energy	-121484.52214

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.
-17.793	-7.37	11.523	-5.797	-16.149	-0.02

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 : 0.033 / q_NPA : 0.032

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	TYR	0	0.090	0.021	3.030	-3.965	0.880	1.142	-2.018	-3.970	-0.003
4	A	4	ARG	1	0.908	0.925	4.131	2.240	2.439	0.000	-0.016	-0.183	0.000
5	A	5	LYS	1	0.848	0.912	5.321	1.743	1.743	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.050	0.031	2.513	-1.241	-0.338	1.370	-0.408	-1.865	0.001
7	A	7	ILE	0	0.050	0.027	6.196	-0.094	-0.094	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.818	0.920	9.020	0.379	0.379	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.831	-0.909	8.964	-0.281	-0.281	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.037	0.016	9.021	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.020	0.017	11.971	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.787	0.915	13.805	0.088	0.088	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.075	0.030	16.499	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.909	0.930	20.110	0.084	0.084	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.033	0.021	21.143	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.028	0.017	18.687	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.015	0.008	15.226	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.857	0.922	12.756	0.146	0.146	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.805	-0.893	12.008	0.075	0.075	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.076	-0.047	5.343	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.793	-0.866	7.454	-0.787	-0.787	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.897	0.911	7.495	-0.126	-0.126	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.807	-0.890	7.070	-0.245	-0.245	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.071	-0.065	2.684	-1.160	-0.608	0.224	-0.119	-0.658	-0.001
25	A	25	ALA	0	-0.027	-0.011	2.640	-4.473	-2.823	0.594	-1.018	-1.226	-0.015
26	A	26	ARG	1	0.826	0.899	5.215	0.344	0.436	-0.001	-0.006	-0.084	0.000
27	A	27	GLY	0	-0.014	-0.003	2.904	0.297	0.604	0.198	-0.130	-0.374	0.000
28	A	28	LEU	0	-0.025	-0.028	2.493	0.060	2.056	3.809	-2.039	-3.766	-0.007
29	A	29	TYR	0	0.048	0.002	3.320	1.909	0.789	0.079	1.434	-0.393	-0.002
30	A	30	ALA	0	0.026	0.016	6.247	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	HIS	1	0.850	0.907	2.430	-12.111	-11.112	4.108	-1.477	-3.630	0.007
32	A	32	MET	0	-0.042	-0.014	6.483	-0.669	-0.669	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.055	-0.023	8.557	-0.338	-0.338	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.059	-0.021	8.832	-0.384	-0.384	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.077	-0.035	10.676	-0.143	-0.143	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.789	-0.883	6.329	2.065	2.065	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.088	-0.031	5.483	-0.359	-0.359	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.042	0.025	7.283	0.029	0.029	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.780	-0.898	10.330	0.267	0.267	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.023	0.008	12.749	0.063	0.063	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.865	-0.959	7.565	-0.697	-0.697	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.013	0.000	9.438	0.225	0.225	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.031	0.009	10.438	0.059	0.059	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.012	-0.008	11.951	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.027	-0.026	7.043	0.016	0.016	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.002	-0.002	10.317	-0.055	-0.055	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.002	0.000	12.950	-0.050	-0.050	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.008	0.002	12.215	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.007	0.002	9.380	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.935	0.985	13.671	-0.211	-0.211	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.084	-0.050	17.064	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.713	0.835	12.348	-0.158	-0.158	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.016	0.019	16.750	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.825	-0.897	12.952	0.267	0.267	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.067	0.032	13.267	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.949	-0.991	14.054	0.038	0.038	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.023	0.013	11.365	0.010	0.010	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.750	-0.858	9.165	0.143	0.143	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.005	0.001	10.522	0.056	0.056	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.010	0.005	13.066	0.029	0.029	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.033	0.019	8.863	0.027	0.027	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.031	-0.039	6.812	0.100	0.100	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.020	-0.042	10.060	0.079	0.079	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.780	-0.855	10.954	0.056	0.056	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.038	-0.015	8.516	0.043	0.043	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.026	-0.011	10.645	0.057	0.057	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.027	0.012	13.679	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.082	-0.025	13.272	-0.058	-0.058	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.017	-0.016	12.342	-0.064	-0.064	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.043	-0.015	16.998	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.003	0.014	19.758	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.829	0.894	18.942	-0.257	-0.257	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.042	-0.013	24.884	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.011	0.003	28.232	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.018	-0.016	30.393	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.009	0.014	33.294	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.021	0.005	36.883	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.031	-0.015	39.296	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.834	0.944	38.812	-0.079	-0.079	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.007	0.011	38.966	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.024	0.017	32.928	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.012	0.005	31.582	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.023	-0.008	31.910	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.017	-0.009	25.793	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.023	-0.027	28.922	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.008	0.028	24.926	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.050	-0.047	26.844	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.018	-0.020	22.836	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.096	-0.041	26.049	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.103	0.051	28.718	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.015	0.020	32.491	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.917	0.945	33.053	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.881	0.911	36.249	-0.054	-0.054	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.020	-0.010	38.295	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.062	0.038	38.665	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.001	0.003	33.795	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.046	0.013	37.378	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.002	-0.015	32.058	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.035	0.022	35.428	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.016	0.018	37.282	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.035	-0.017	34.841	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.026	0.005	35.137	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.027	0.013	36.938	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.001	0.014	40.356	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.020	-0.003	35.933	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.037	-0.016	39.010	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.912	0.950	40.314	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.048	-0.012	41.561	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.006	0.005	42.487	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.024	-0.016	37.027	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.019	0.019	34.887	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.017	-0.005	33.812	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.001	-0.001	28.541	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.030	-0.014	29.859	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	HIS	0	0.053	0.050	23.183	0.011	0.011	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.021	-0.007	26.377	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.058	-0.020	24.519	0.011	0.011	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.027	-0.011	26.317	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.926	-0.959	24.995	0.152	0.152	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.731	-0.869	26.662	0.133	0.133	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.016	0.015	28.991	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.139	-0.081	30.079	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.743	0.855	30.049	-0.101	-0.101	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.059	0.042	33.240	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.019	0.002	29.908	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.005	-0.031	31.792	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.785	-0.870	30.508	0.130	0.130	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.025	0.012	33.542	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.028	-0.021	36.506	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.025	-0.004	33.790	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.901	-0.945	36.666	0.088	0.088	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.064	-0.024	39.324	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.075	-0.019	41.114	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.005	0.013	42.226	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.093	-0.042	36.787	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.024	0.004	37.605	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.015	0.003	32.085	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.050	-0.018	32.023	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.052	0.009	29.798	0.009	0.009	0.000	0.000	0.000	0.000
140	A	140	HIS	0	0.005	0.012	29.023	0.016	0.016	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.050	0.017	28.322	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.033	0.011	29.131	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	GLN	0	0.004	-0.009	32.367	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.024	0.007	30.704	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.006	-0.006	31.925	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.048	0.026	33.538	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.904	0.950	35.597	-0.103	-0.103	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.022	-0.010	31.740	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.852	-0.931	36.356	0.089	0.089	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.927	-0.950	38.758	0.066	0.066	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.090	-0.056	40.047	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.013	0.010	39.396	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.008	0.011	37.076	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.013	-0.017	31.689	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.027	0.022	29.691	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.047	-0.025	27.156	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.080	0.055	27.765	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.021	-0.016	21.311	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.031	0.023	22.653	0.021	0.021	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.071	-0.030	23.993	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.037	-0.025	22.251	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	CYS	0	-0.014	-0.013	17.803	0.023	0.023	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.059	0.047	19.339	0.027	0.027	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.010	0.013	14.829	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.000	-0.017	15.376	0.043	0.043	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.888	-0.945	17.288	0.207	0.207	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.994	0.989	13.628	-0.523	-0.523	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.012	-0.009	11.802	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.003	0.006	16.089	-0.030	-0.030	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.060	0.031	19.413	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.013	-0.005	14.592	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.803	0.898	18.941	-0.171	-0.171	0.000	0.000	0.000	0.000
173	A	173	TRP	0	-0.065	-0.022	21.321	-0.029	-0.029	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.836	0.918	17.631	-0.161	-0.161	0.000	0.000	0.000	0.000
175	A	175	MET	0	-0.035	-0.022	16.740	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.007	0.024	20.917	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.067	-0.034	19.609	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.856	0.922	20.613	-0.128	-0.128	0.000	0.000	0.000	0.000
179	A	179	ASN	0	0.003	-0.019	15.074	0.022	0.022	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.071	-0.004	12.997	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.004	0.013	14.986	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	182	HIS	0	0.004	-0.004	16.293	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.034	-0.012	17.474	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.017	-0.003	12.765	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.065	0.038	17.193	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.813	0.897	19.760	-0.147	-0.147	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.026	-0.012	18.090	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.003	0.013	19.552	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.021	-0.018	20.640	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.031	0.033	22.116	0.014	0.014	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.003	0.001	24.523	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.025	-0.001	24.231	0.008	0.008	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.732	-0.848	20.066	0.145	0.145	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.020	0.009	24.167	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.896	-0.940	27.688	0.105	0.105	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.032	0.001	28.208	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.019	0.002	29.088	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.818	0.910	21.468	-0.129	-0.129	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.008	0.004	27.965	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.016	0.005	24.496	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.002	-0.002	26.719	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.007	-0.006	26.168	0.008	0.008	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.003	-0.019	24.628	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	HIS	0	0.046	0.027	27.532	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.021	0.014	28.869	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.840	-0.919	29.087	0.045	0.045	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.078	-0.065	24.922	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.018	-0.005	25.543	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.020	0.017	26.696	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.918	0.946	16.820	-0.073	-0.073	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.021	-0.001	21.894	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.028	0.006	23.393	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.962	0.978	22.275	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	214	PHE	0	0.033	0.029	16.061	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.028	-0.005	20.431	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.028	-0.019	22.938	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.905	-0.948	18.590	0.026	0.026	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.107	-0.040	17.680	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.037	-0.008	20.294	0.007	0.007	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.027	-0.017	23.685	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.832	0.909	24.876	-0.078	-0.078	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.013	-0.011	26.455	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.032	0.020	28.598	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.043	-0.021	26.526	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.008	0.007	30.032	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.081	-0.023	30.582	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.059	0.020	30.591	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.022	-0.011	31.635	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.799	-0.902	32.716	0.073	0.073	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.024	0.015	28.782	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.785	-0.852	28.400	0.123	0.123	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.017	-0.001	28.579	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.004	0.010	31.304	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.034	0.007	35.095	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.015	-0.007	37.258	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.054	0.040	38.999	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.047	-0.005	42.256	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.908	0.941	41.723	-0.037	-0.037	0.000	0.000	0.000	0.000
239	A	239	CYS	0	0.041	0.046	39.933	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.054	-0.028	36.001	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	GLN	0	0.009	-0.011	35.463	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.016	-0.010	34.619	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.014	-0.016	31.952	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.013	0.021	31.869	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.050	-0.018	26.875	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.779	-0.903	28.931	0.061	0.061	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.953	0.972	27.757	-0.065	-0.065	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.940	-0.950	30.653	0.041	0.041	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.015	0.009	30.771	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.060	-0.033	30.485	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.981	0.988	32.310	-0.047	-0.047	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.004	-0.004	35.094	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.016	0.003	36.502	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	TYR	0	0.010	0.000	38.702	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.912	-0.949	39.190	0.032	0.032	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.921	0.962	38.359	-0.041	-0.041	0.000	0.000	0.000	0.000
257	A	257	GLN	0	0.029	0.015	41.639	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	268	ALA	0	-0.044	-0.018	39.047	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	269	LYS	1	0.908	0.941	40.581	-0.044	-0.044	0.000	0.000	0.000	0.000
260	A	270	ASP	-1	-0.742	-0.824	41.514	0.055	0.055	0.000	0.000	0.000	0.000
261	A	271	PRO	0	0.046	0.007	39.265	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	272	GLU	-1	-0.883	-0.936	41.275	0.055	0.055	0.000	0.000	0.000	0.000
263	A	273	THR	0	-0.042	-0.047	44.822	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	274	THR	0	-0.090	-0.047	40.418	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	275	ALA	0	0.030	0.023	42.545	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	276	GLN	0	0.035	0.017	43.921	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	277	TRP	0	-0.117	-0.065	44.007	0.000	0.000	0.000	0.000	0.000	0.000
268	A	278	ILE	0	-0.016	-0.029	40.871	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	279	GLU	-1	-0.821	-0.923	45.174	0.059	0.059	0.000	0.000	0.000	0.000
270	A	280	ARG	1	0.816	0.891	47.658	-0.043	-0.043	0.000	0.000	0.000	0.000
271	A	281	CYS	0	-0.092	-0.027	46.422	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	282	LEU	0	-0.036	-0.024	43.571	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	283	ALA	0	-0.003	0.005	47.904	0.000	0.000	0.000	0.000	0.000	0.000
274	A	284	GLY	0	-0.018	0.001	51.069	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	285	SER	0	-0.041	-0.012	52.641	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	286	GLU	-1	-0.829	-0.891	49.945	0.038	0.038	0.000	0.000	0.000	0.000
277	A	287	PRO	0	0.010	0.010	50.605	0.001	0.001	0.000	0.000	0.000	0.000
278	A	288	ILE	0	0.033	-0.001	44.780	0.002	0.002	0.000	0.000	0.000	0.000
279	A	289	PRO	0	-0.002	-0.004	43.685	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	290	GLU	-1	-0.757	-0.879	45.001	0.040	0.040	0.000	0.000	0.000	0.000
281	A	291	SER	0	-0.038	-0.055	40.800	0.000	0.000	0.000	0.000	0.000	0.000
282	A	292	LEU	0	0.015	0.007	39.607	0.002	0.002	0.000	0.000	0.000	0.000
283	A	293	LYS	1	0.851	0.928	41.435	-0.038	-0.038	0.000	0.000	0.000	0.000
284	A	294	ILE	0	0.024	0.020	40.997	0.001	0.001	0.000	0.000	0.000	0.000
285	A	295	GLN	0	0.056	0.016	34.451	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	296	MET	0	-0.004	0.000	38.441	0.002	0.002	0.000	0.000	0.000	0.000
287	A	297	ALA	0	0.012	0.016	40.296	0.000	0.000	0.000	0.000	0.000	0.000
288	A	298	CYS	0	-0.071	-0.037	37.308	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	299	CYS	0	-0.038	-0.015	36.396	0.003	0.003	0.000	0.000	0.000	0.000
290	A	300	LEU	0	0.010	0.028	37.461	0.001	0.001	0.000	0.000	0.000	0.000
291	A	301	VAL	0	-0.019	0.005	39.219	0.000	0.000	0.000	0.000	0.000	0.000
292	A	302	ALA	0	-0.045	-0.022	34.381	0.000	0.000	0.000	0.000	0.000	0.000
293	A	303	THR	0	-0.066	-0.061	35.071	0.001	0.001	0.000	0.000	0.000	0.000
294	A	304	GLY	0	-0.005	0.008	36.875	0.000	0.000	0.000	0.000	0.000	0.000
295	A	305	GLU	-1	-0.854	-0.909	39.985	0.053	0.053	0.000	0.000	0.000	0.000
296	A	306	ALA	0	-0.059	-0.030	42.212	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	307	ALA	0	0.008	0.015	42.800	0.001	0.001	0.000	0.000	0.000	0.000
298	A	308	THR	0	-0.031	-0.045	43.968	0.000	0.000	0.000	0.000	0.000	0.000
299	A	309	ILE	0	0.055	0.008	41.838	0.001	0.001	0.000	0.000	0.000	0.000
300	A	310	SER	0	-0.009	-0.010	44.559	0.001	0.001	0.000	0.000	0.000	0.000
301	A	311	ASP	-1	-0.805	-0.885	47.180	0.036	0.036	0.000	0.000	0.000	0.000
302	A	312	GLY	0	0.027	0.005	44.615	0.001	0.001	0.000	0.000	0.000	0.000
303	A	313	LEU	0	-0.011	-0.013	45.621	0.001	0.001	0.000	0.000	0.000	0.000
304	A	314	ALA	0	-0.014	0.001	47.281	0.000	0.000	0.000	0.000	0.000	0.000
305	A	315	ARG	1	0.860	0.921	44.021	-0.051	-0.051	0.000	0.000	0.000	0.000
306	A	316	VAL	0	-0.015	-0.012	44.354	0.001	0.001	0.000	0.000	0.000	0.000
307	A	317	ASN	0	-0.072	-0.055	47.378	0.000	0.000	0.000	0.000	0.000	0.000
308	A	318	GLN	0	-0.009	0.010	50.738	0.000	0.000	0.000	0.000	0.000	0.000
309	A	319	ALA	0	-0.026	0.007	48.064	0.000	0.000	0.000	0.000	0.000	0.000
310	A	320	PHE	0	-0.007	-0.003	44.563	0.000	0.000	0.000	0.000	0.000	0.000

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