FMO DATABASE

FMODB ID: 7G58K

Calculation Name: 2ICW-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ICW

Chain ID: G

ChEMBL ID:

UniProt ID: P01903

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptAll
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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2607246.56966
FMO2-HF: Nuclear repulsion	2519695.02626
FMO2-HF: Total energy	-87551.5434
FMO2-MP2: Total energy	-87810.598682

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(G:1:MET)

Summations of interaction energy for fragment #1(G: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.
-39.937	-30.834	24.992	-10.854	-23.24	-0.065

Interaction energy analysis for fragmet #1(G: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 : -0.021

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	G	3	LEU	0	-0.026	0.002	3.146	-4.221	-1.386	0.133	-1.307	-1.661	-0.003
4	G	4	ARG	1	0.782	0.851	4.807	1.082	1.224	-0.001	-0.010	-0.130	0.000
5	G	5	VAL	0	-0.028	-0.020	7.220	0.145	0.145	0.000	0.000	0.000	0.000
6	G	6	GLU	-1	-0.816	-0.916	6.937	-0.019	-0.019	0.000	0.000	0.000	0.000
7	G	7	ASN	0	-0.092	-0.043	9.464	0.140	0.140	0.000	0.000	0.000	0.000
8	G	8	PRO	0	-0.014	0.022	9.500	-0.078	-0.078	0.000	0.000	0.000	0.000
9	G	9	LYS	1	0.972	0.975	12.513	-0.099	-0.099	0.000	0.000	0.000	0.000
10	G	10	LYS	1	0.961	0.990	15.173	-0.409	-0.409	0.000	0.000	0.000	0.000
11	G	11	ALA	0	-0.005	0.022	13.676	-0.071	-0.071	0.000	0.000	0.000	0.000
12	G	12	GLN	0	-0.054	-0.038	15.787	0.014	0.014	0.000	0.000	0.000	0.000
13	G	13	LYS	1	0.806	0.911	16.181	-0.359	-0.359	0.000	0.000	0.000	0.000
14	G	14	HIS	0	0.031	-0.001	19.390	-0.028	-0.028	0.000	0.000	0.000	0.000
15	G	15	PHE	0	-0.048	-0.025	20.444	-0.009	-0.009	0.000	0.000	0.000	0.000
16	G	16	VAL	0	0.068	0.040	19.323	-0.019	-0.019	0.000	0.000	0.000	0.000
17	G	17	GLN	0	-0.003	-0.001	17.218	0.006	0.006	0.000	0.000	0.000	0.000
18	G	18	ASN	0	0.010	0.007	18.798	-0.003	-0.003	0.000	0.000	0.000	0.000
19	G	19	LEU	0	0.003	0.015	21.712	-0.015	-0.015	0.000	0.000	0.000	0.000
20	G	20	ASN	0	0.017	-0.011	21.532	-0.003	-0.003	0.000	0.000	0.000	0.000
21	G	21	ASN	0	0.008	-0.006	23.513	0.001	0.001	0.000	0.000	0.000	0.000
22	G	22	VAL	0	0.009	0.018	20.810	-0.001	-0.001	0.000	0.000	0.000	0.000
23	G	23	VAL	0	-0.043	-0.011	20.884	-0.005	-0.005	0.000	0.000	0.000	0.000
24	G	24	PHE	0	0.019	0.022	23.880	-0.001	-0.001	0.000	0.000	0.000	0.000
25	G	25	THR	0	0.018	-0.019	26.377	-0.016	-0.016	0.000	0.000	0.000	0.000
26	G	26	ASN	0	0.014	-0.018	27.264	0.004	0.004	0.000	0.000	0.000	0.000
27	G	27	LYS	1	0.815	0.899	29.877	0.059	0.059	0.000	0.000	0.000	0.000
28	G	28	GLU	-1	-0.735	-0.842	30.561	-0.053	-0.053	0.000	0.000	0.000	0.000
29	G	29	LEU	0	-0.040	-0.017	26.184	0.002	0.002	0.000	0.000	0.000	0.000
30	G	30	GLU	-1	-0.773	-0.879	30.702	-0.089	-0.089	0.000	0.000	0.000	0.000
31	G	31	ASP	-1	-0.793	-0.860	33.812	-0.050	-0.050	0.000	0.000	0.000	0.000
32	G	32	ILE	0	-0.030	-0.021	30.843	0.004	0.004	0.000	0.000	0.000	0.000
33	G	33	TYR	0	-0.016	-0.027	27.969	0.000	0.000	0.000	0.000	0.000	0.000
34	G	34	ASN	0	-0.029	-0.025	34.467	0.003	0.003	0.000	0.000	0.000	0.000
35	G	35	LEU	0	0.013	0.023	36.500	0.004	0.004	0.000	0.000	0.000	0.000
36	G	36	SER	0	-0.059	-0.038	35.969	0.002	0.002	0.000	0.000	0.000	0.000
37	G	37	ASN	0	-0.087	-0.041	38.245	-0.002	-0.002	0.000	0.000	0.000	0.000
38	G	38	LYS	1	0.893	0.921	41.031	0.041	0.041	0.000	0.000	0.000	0.000
39	G	39	GLU	-1	-0.822	-0.898	41.295	-0.061	-0.061	0.000	0.000	0.000	0.000
40	G	40	GLU	-1	-0.795	-0.893	41.637	-0.045	-0.045	0.000	0.000	0.000	0.000
41	G	41	THR	0	-0.031	-0.032	36.756	-0.002	-0.002	0.000	0.000	0.000	0.000
42	G	42	LYS	1	0.828	0.901	36.843	0.054	0.054	0.000	0.000	0.000	0.000
43	G	43	GLU	-1	-0.982	-0.978	35.381	-0.081	-0.081	0.000	0.000	0.000	0.000
44	G	44	VAL	0	0.032	0.007	32.280	-0.008	-0.008	0.000	0.000	0.000	0.000
45	G	45	LEU	0	0.031	0.017	31.962	-0.007	-0.007	0.000	0.000	0.000	0.000
46	G	46	LYS	1	0.934	0.977	31.629	0.081	0.081	0.000	0.000	0.000	0.000
47	G	47	LEU	0	0.023	0.012	28.220	-0.012	-0.012	0.000	0.000	0.000	0.000
48	G	48	PHE	0	0.023	0.014	27.345	-0.012	-0.012	0.000	0.000	0.000	0.000
49	G	49	LYS	1	0.826	0.908	27.102	0.089	0.089	0.000	0.000	0.000	0.000
50	G	50	LEU	0	-0.008	0.000	25.611	-0.013	-0.013	0.000	0.000	0.000	0.000
51	G	51	LYS	1	0.810	0.877	21.498	0.158	0.158	0.000	0.000	0.000	0.000
52	G	52	VAL	0	0.055	0.030	22.227	-0.012	-0.012	0.000	0.000	0.000	0.000
53	G	53	ASN	0	-0.032	-0.031	22.230	-0.020	-0.020	0.000	0.000	0.000	0.000
54	G	54	GLN	0	-0.057	-0.009	17.912	-0.018	-0.018	0.000	0.000	0.000	0.000
55	G	55	PHE	0	0.043	0.002	17.945	-0.038	-0.038	0.000	0.000	0.000	0.000
56	G	56	TYR	0	-0.014	-0.036	17.640	-0.013	-0.013	0.000	0.000	0.000	0.000
57	G	57	ARG	1	0.893	0.934	16.873	0.287	0.287	0.000	0.000	0.000	0.000
58	G	58	HIS	0	-0.016	-0.006	11.714	-0.074	-0.074	0.000	0.000	0.000	0.000
59	G	59	ALA	0	0.011	-0.004	12.878	-0.045	-0.045	0.000	0.000	0.000	0.000
60	G	60	PHE	0	0.007	-0.024	13.571	0.001	0.001	0.000	0.000	0.000	0.000
61	G	61	GLY	0	0.034	0.028	11.962	-0.024	-0.024	0.000	0.000	0.000	0.000
62	G	62	ILE	0	0.000	0.002	8.825	-0.129	-0.129	0.000	0.000	0.000	0.000
63	G	63	VAL	0	0.004	0.006	8.856	-0.007	-0.007	0.000	0.000	0.000	0.000
64	G	64	ASN	0	-0.021	-0.007	10.822	-0.004	-0.004	0.000	0.000	0.000	0.000
65	G	65	ASP	-1	-0.763	-0.854	6.142	-1.417	-1.417	0.000	0.000	0.000	0.000
66	G	66	TYR	0	-0.033	-0.046	2.234	-1.129	-1.200	2.100	-0.410	-1.619	0.003
67	G	67	ASN	0	-0.050	-0.026	6.360	0.405	0.405	0.000	0.000	0.000	0.000
68	G	68	GLY	0	0.008	-0.019	8.089	0.052	0.052	0.000	0.000	0.000	0.000
69	G	69	LEU	0	-0.044	-0.005	5.924	0.204	0.204	0.000	0.000	0.000	0.000
70	G	70	LEU	0	0.038	0.007	8.505	-0.178	-0.178	0.000	0.000	0.000	0.000
71	G	71	GLU	-1	-0.827	-0.911	11.109	0.472	0.472	0.000	0.000	0.000	0.000
72	G	72	TYR	0	0.007	0.015	9.645	-0.114	-0.114	0.000	0.000	0.000	0.000
73	G	73	LYS	1	0.887	0.947	11.209	-0.129	-0.129	0.000	0.000	0.000	0.000
74	G	74	GLU	-1	-0.766	-0.881	14.646	0.186	0.186	0.000	0.000	0.000	0.000
75	G	75	ILE	0	-0.002	-0.002	10.135	-0.032	-0.032	0.000	0.000	0.000	0.000
76	G	76	PHE	0	-0.018	-0.008	14.154	-0.042	-0.042	0.000	0.000	0.000	0.000
77	G	77	ASN	0	-0.030	-0.042	15.534	-0.039	-0.039	0.000	0.000	0.000	0.000
78	G	78	MET	0	-0.010	-0.001	17.440	-0.014	-0.014	0.000	0.000	0.000	0.000
79	G	79	MET	0	-0.087	-0.016	13.646	-0.021	-0.021	0.000	0.000	0.000	0.000
80	G	80	PHE	0	0.042	0.009	18.533	-0.009	-0.009	0.000	0.000	0.000	0.000
81	G	81	LEU	0	0.010	0.006	21.382	-0.001	-0.001	0.000	0.000	0.000	0.000
82	G	82	LYS	1	0.926	0.968	17.933	-0.064	-0.064	0.000	0.000	0.000	0.000
83	G	83	LEU	0	0.003	0.015	22.262	-0.003	-0.003	0.000	0.000	0.000	0.000
84	G	84	SER	0	0.035	0.014	24.114	-0.004	-0.004	0.000	0.000	0.000	0.000
85	G	85	VAL	0	-0.010	0.005	26.866	-0.001	-0.001	0.000	0.000	0.000	0.000
86	G	86	VAL	0	0.002	0.005	25.129	-0.001	-0.001	0.000	0.000	0.000	0.000
87	G	87	PHE	0	-0.006	-0.017	26.672	-0.004	-0.004	0.000	0.000	0.000	0.000
88	G	88	ASP	-1	-0.843	-0.901	30.100	-0.010	-0.010	0.000	0.000	0.000	0.000
89	G	89	THR	0	-0.011	0.013	31.489	0.004	0.004	0.000	0.000	0.000	0.000
90	G	90	GLN	0	0.039	0.018	31.202	0.000	0.000	0.000	0.000	0.000	0.000
91	G	91	ARG	1	0.845	0.893	31.498	0.026	0.026	0.000	0.000	0.000	0.000
92	G	92	LYS	1	0.842	0.927	35.763	0.012	0.012	0.000	0.000	0.000	0.000
93	G	93	GLU	-1	-0.799	-0.882	35.717	-0.023	-0.023	0.000	0.000	0.000	0.000
94	G	94	ALA	0	0.007	0.024	36.183	-0.003	-0.003	0.000	0.000	0.000	0.000
95	G	95	ASN	0	0.046	0.029	37.270	-0.008	-0.008	0.000	0.000	0.000	0.000
96	G	96	ASN	0	-0.018	-0.002	37.725	-0.003	-0.003	0.000	0.000	0.000	0.000
97	G	97	VAL	0	0.040	-0.003	36.162	-0.002	-0.002	0.000	0.000	0.000	0.000
98	G	98	GLU	-1	-0.761	-0.865	34.760	-0.053	-0.053	0.000	0.000	0.000	0.000
99	G	99	GLN	0	-0.029	-0.019	33.445	-0.002	-0.002	0.000	0.000	0.000	0.000
100	G	100	ILE	0	-0.028	-0.008	31.512	-0.003	-0.003	0.000	0.000	0.000	0.000
101	G	101	LYS	1	0.830	0.897	30.234	0.048	0.048	0.000	0.000	0.000	0.000
102	G	102	ARG	1	0.822	0.889	25.429	0.030	0.030	0.000	0.000	0.000	0.000
103	G	103	ASN	0	0.039	-0.002	27.781	0.004	0.004	0.000	0.000	0.000	0.000
104	G	104	ILE	0	-0.024	-0.016	25.555	-0.007	-0.007	0.000	0.000	0.000	0.000
105	G	105	ALA	0	0.034	0.022	24.229	-0.012	-0.012	0.000	0.000	0.000	0.000
106	G	106	ILE	0	-0.015	0.005	23.189	0.000	0.000	0.000	0.000	0.000	0.000
107	G	107	LEU	0	-0.026	-0.006	21.711	0.002	0.002	0.000	0.000	0.000	0.000
108	G	108	ASP	-1	-0.788	-0.871	19.162	-0.190	-0.190	0.000	0.000	0.000	0.000
109	G	109	GLU	-1	-0.832	-0.898	18.266	-0.038	-0.038	0.000	0.000	0.000	0.000
110	G	110	ILE	0	-0.064	-0.027	18.034	0.022	0.022	0.000	0.000	0.000	0.000
111	G	111	MET	0	-0.026	0.021	15.359	0.000	0.000	0.000	0.000	0.000	0.000
112	G	112	ALA	0	0.037	0.026	13.766	-0.021	-0.021	0.000	0.000	0.000	0.000
113	G	113	LYS	1	0.778	0.875	13.758	-0.173	-0.173	0.000	0.000	0.000	0.000
114	G	114	ALA	0	0.018	0.001	12.987	0.073	0.073	0.000	0.000	0.000	0.000
115	G	115	ASP	-1	-0.725	-0.835	9.492	-0.426	-0.426	0.000	0.000	0.000	0.000
116	G	116	ASN	0	-0.044	-0.031	9.134	0.082	0.082	0.000	0.000	0.000	0.000
117	G	117	ASP	-1	-0.796	-0.894	10.761	0.418	0.418	0.000	0.000	0.000	0.000
118	G	118	LEU	0	-0.010	-0.007	6.039	0.213	0.213	0.000	0.000	0.000	0.000
119	G	119	SER	0	0.021	-0.007	6.209	0.436	0.436	0.000	0.000	0.000	0.000
120	G	120	TYR	0	-0.002	-0.010	7.271	0.483	0.483	0.000	0.000	0.000	0.000
121	G	121	PHE	0	0.035	0.005	9.433	0.211	0.211	0.000	0.000	0.000	0.000
122	G	122	ILE	0	-0.006	0.001	2.827	0.126	-0.445	3.165	-0.405	-2.190	0.005
123	G	123	SER	0	-0.066	-0.038	5.946	0.239	0.360	-0.001	-0.009	-0.110	0.000
124	G	124	GLN	0	-0.036	-0.014	7.066	-0.479	-0.479	0.000	0.000	0.000	0.000
125	G	125	ASN	0	0.001	0.013	7.738	-0.312	-0.312	0.000	0.000	0.000	0.000
126	G	126	LYS	1	0.951	0.958	5.841	-0.763	-0.763	0.000	0.000	0.000	0.000
127	G	127	ASN	0	0.013	0.014	6.633	0.102	0.102	0.000	0.000	0.000	0.000
128	G	128	PHE	0	-0.001	-0.002	2.345	-1.267	-0.401	0.633	-0.313	-1.186	0.001
129	G	129	GLN	0	0.079	0.033	1.940	-4.251	-3.950	7.677	-3.013	-4.966	0.011
130	G	130	GLU	-1	-0.867	-0.924	3.697	-1.544	-2.280	-0.013	1.179	-0.430	-0.001
131	G	131	LEU	0	-0.049	-0.026	5.973	-0.617	-0.617	0.000	0.000	0.000	0.000
132	G	132	TRP	0	-0.004	-0.006	2.606	-5.972	-3.746	4.275	-1.378	-5.123	-0.011
133	G	133	ASP	-1	-0.784	-0.907	1.999	-22.928	-18.965	7.025	-5.184	-5.803	-0.070
134	G	134	LYS	1	0.763	0.866	5.088	0.524	0.551	-0.001	-0.004	-0.022	0.000
135	G	135	ALA	0	0.012	0.000	7.738	0.040	0.040	0.000	0.000	0.000	0.000
136	G	136	VAL	0	0.021	0.021	5.428	0.186	0.186	0.000	0.000	0.000	0.000
137	G	137	LYS	1	0.887	0.949	8.361	0.706	0.706	0.000	0.000	0.000	0.000
138	G	138	LEU	0	-0.032	-0.023	10.774	0.139	0.139	0.000	0.000	0.000	0.000
139	G	139	THR	0	0.006	0.001	11.201	0.133	0.133	0.000	0.000	0.000	0.000
140	G	140	LYS	1	0.829	0.898	9.455	1.202	1.202	0.000	0.000	0.000	0.000
141	G	141	GLU	-1	-0.838	-0.912	13.759	-0.257	-0.257	0.000	0.000	0.000	0.000
142	G	142	MET	0	-0.045	-0.004	14.908	0.083	0.083	0.000	0.000	0.000	0.000
143	G	143	LYS	1	0.903	0.966	16.032	0.479	0.479	0.000	0.000	0.000	0.000
144	G	144	ILE	0	-0.018	0.003	18.077	0.041	0.041	0.000	0.000	0.000	0.000
145	G	145	LYS	1	0.858	0.917	19.162	0.305	0.305	0.000	0.000	0.000	0.000
146	G	146	LEU	0	0.014	-0.002	19.368	0.025	0.025	0.000	0.000	0.000	0.000
147	G	147	LYS	1	0.946	0.986	22.920	0.216	0.216	0.000	0.000	0.000	0.000
148	G	148	GLY	0	0.034	0.018	24.855	0.006	0.006	0.000	0.000	0.000	0.000
149	G	149	GLN	0	-0.042	0.008	24.708	0.031	0.031	0.000	0.000	0.000	0.000
150	G	150	LYS	1	0.975	0.982	27.036	0.122	0.122	0.000	0.000	0.000	0.000
151	G	151	LEU	0	0.025	0.005	22.573	0.000	0.000	0.000	0.000	0.000	0.000
152	G	152	ASP	-1	-0.753	-0.848	26.548	-0.168	-0.168	0.000	0.000	0.000	0.000
153	G	153	LEU	0	-0.065	-0.058	23.013	-0.017	-0.017	0.000	0.000	0.000	0.000
154	G	154	ARG	1	0.802	0.877	26.375	0.161	0.161	0.000	0.000	0.000	0.000
155	G	155	ASP	-1	-0.854	-0.923	28.597	-0.111	-0.111	0.000	0.000	0.000	0.000
156	G	156	GLY	0	0.009	0.009	27.887	-0.012	-0.012	0.000	0.000	0.000	0.000
157	G	157	GLU	-1	-0.891	-0.935	23.842	-0.137	-0.137	0.000	0.000	0.000	0.000
158	G	158	VAL	0	0.011	0.001	24.229	-0.009	-0.009	0.000	0.000	0.000	0.000
159	G	159	ALA	0	0.018	0.015	19.694	-0.007	-0.007	0.000	0.000	0.000	0.000
160	G	160	ILE	0	0.021	-0.007	18.673	-0.014	-0.014	0.000	0.000	0.000	0.000
161	G	161	ASN	0	-0.029	-0.011	21.185	0.013	0.013	0.000	0.000	0.000	0.000
162	G	162	LYS	1	0.862	0.894	22.336	0.183	0.183	0.000	0.000	0.000	0.000
163	G	163	VAL	0	0.003	0.002	17.177	-0.006	-0.006	0.000	0.000	0.000	0.000
164	G	164	ARG	1	0.890	0.933	19.836	0.101	0.101	0.000	0.000	0.000	0.000
165	G	165	GLU	-1	-0.841	-0.890	22.527	-0.156	-0.156	0.000	0.000	0.000	0.000
166	G	166	LEU	0	-0.023	-0.009	20.461	0.004	0.004	0.000	0.000	0.000	0.000
167	G	167	PHE	0	-0.004	-0.015	17.190	-0.012	-0.012	0.000	0.000	0.000	0.000
168	G	168	GLY	0	-0.012	0.008	20.014	0.017	0.017	0.000	0.000	0.000	0.000
169	G	169	SER	0	-0.021	-0.011	21.977	0.017	0.017	0.000	0.000	0.000	0.000
170	G	170	ASP	-1	-0.817	-0.910	15.960	-0.067	-0.067	0.000	0.000	0.000	0.000
171	G	171	LYS	1	0.937	0.978	17.531	-0.002	-0.002	0.000	0.000	0.000	0.000
172	G	172	ASN	0	0.084	0.049	13.568	-0.014	-0.014	0.000	0.000	0.000	0.000
173	G	173	VAL	0	0.017	0.024	15.656	0.002	0.002	0.000	0.000	0.000	0.000
174	G	174	LYS	1	0.900	0.960	17.043	0.010	0.010	0.000	0.000	0.000	0.000
175	G	175	GLU	-1	-0.860	-0.931	17.237	0.102	0.102	0.000	0.000	0.000	0.000
176	G	176	LEU	0	-0.023	-0.009	12.197	0.011	0.011	0.000	0.000	0.000	0.000
177	G	177	TRP	0	0.027	0.007	14.620	-0.039	-0.039	0.000	0.000	0.000	0.000
178	G	178	TRP	0	0.068	0.041	6.635	-0.152	-0.152	0.000	0.000	0.000	0.000
179	G	179	PHE	0	0.032	0.022	10.313	-0.139	-0.139	0.000	0.000	0.000	0.000
180	G	180	ARG	1	0.854	0.912	11.580	-0.066	-0.066	0.000	0.000	0.000	0.000
181	G	181	SER	0	-0.001	-0.002	12.360	-0.033	-0.033	0.000	0.000	0.000	0.000
182	G	182	LEU	0	0.002	0.004	7.535	-0.020	-0.020	0.000	0.000	0.000	0.000
183	G	183	LEU	0	0.025	0.017	10.990	-0.078	-0.078	0.000	0.000	0.000	0.000
184	G	184	VAL	0	-0.030	-0.016	13.508	0.000	0.000	0.000	0.000	0.000	0.000
185	G	185	LYS	1	0.814	0.895	10.863	0.764	0.764	0.000	0.000	0.000	0.000
186	G	186	GLY	0	0.048	0.015	13.245	-0.022	-0.022	0.000	0.000	0.000	0.000
187	G	187	VAL	0	-0.019	-0.009	13.895	0.020	0.020	0.000	0.000	0.000	0.000
188	G	188	TYR	0	-0.023	-0.016	17.142	0.028	0.028	0.000	0.000	0.000	0.000
189	G	189	LEU	0	-0.035	0.002	12.043	0.015	0.015	0.000	0.000	0.000	0.000
190	G	190	ILE	0	-0.009	-0.017	14.768	0.029	0.029	0.000	0.000	0.000	0.000
191	G	191	LYS	1	0.776	0.875	17.946	0.285	0.285	0.000	0.000	0.000	0.000
192	G	192	ARG	1	0.992	0.997	18.213	0.416	0.416	0.000	0.000	0.000	0.000
193	G	193	TYR	0	0.040	0.030	18.124	0.020	0.020	0.000	0.000	0.000	0.000
194	G	194	TYR	0	-0.076	-0.061	20.218	0.023	0.023	0.000	0.000	0.000	0.000
195	G	195	GLU	-1	-0.850	-0.899	23.153	-0.232	-0.232	0.000	0.000	0.000	0.000
196	G	196	GLY	0	-0.002	0.009	23.896	0.020	0.020	0.000	0.000	0.000	0.000
197	G	197	ASP	-1	-0.893	-0.948	20.707	-0.408	-0.408	0.000	0.000	0.000	0.000
198	G	198	ILE	0	-0.016	-0.034	19.609	-0.052	-0.052	0.000	0.000	0.000	0.000
199	G	199	GLU	-1	-0.854	-0.916	18.291	-0.439	-0.439	0.000	0.000	0.000	0.000
200	G	200	LEU	0	-0.049	-0.022	15.390	-0.082	-0.082	0.000	0.000	0.000	0.000
201	G	201	LYS	1	0.859	0.917	13.741	0.503	0.503	0.000	0.000	0.000	0.000
202	G	202	THR	0	-0.022	-0.013	12.855	-0.138	-0.138	0.000	0.000	0.000	0.000
203	G	203	THR	0	-0.038	-0.008	13.926	0.071	0.071	0.000	0.000	0.000	0.000
204	G	204	SER	0	-0.078	-0.073	9.126	0.081	0.081	0.000	0.000	0.000	0.000
205	G	205	ASP	-1	-0.736	-0.817	5.156	-2.108	-2.108	0.000	0.000	0.000	0.000
206	G	206	PHE	0	-0.010	-0.016	5.652	-0.385	-0.385	0.000	0.000	0.000	0.000
207	G	207	ALA	0	0.000	-0.001	6.791	0.111	0.111	0.000	0.000	0.000	0.000
208	G	208	LYS	1	0.881	0.937	8.559	1.519	1.519	0.000	0.000	0.000	0.000
209	G	209	ALA	0	0.000	-0.002	5.706	0.174	0.174	0.000	0.000	0.000	0.000
210	G	210	VAL	0	-0.011	-0.009	7.693	0.338	0.338	0.000	0.000	0.000	0.000
211	G	211	PHE	0	-0.056	-0.019	10.523	0.222	0.222	0.000	0.000	0.000	0.000
212	G	212	GLU	-1	-0.789	-0.851	8.662	-1.071	-1.071	0.000	0.000	0.000	0.000
213	G	213	ASP	-1	-0.892	-0.937	9.597	-0.525	-0.525	0.000	0.000	0.000	0.000

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