FMO DATABASE

FMODB ID: M3JKZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2601935.220674
FMO2-HF: Nuclear repulsion	2514384.590512
FMO2-HF: Total energy	-87550.630162
FMO2-MP2: Total energy	-87809.822054

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.
-31.976	-21.355	18.518	-8.8	-20.337	-0.036

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 : -0.034 / q_NPA : -0.012

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	-0.015	0.009	3.212	-3.729	-0.665	0.099	-1.349	-1.814	-0.002
4	G	4	ARG	1	0.782	0.861	5.068	1.290	1.405	-0.001	-0.008	-0.106	0.000
5	G	5	VAL	0	-0.031	-0.017	7.593	0.163	0.163	0.000	0.000	0.000	0.000
6	G	6	GLU	-1	-0.856	-0.944	7.125	-0.295	-0.295	0.000	0.000	0.000	0.000
7	G	7	ASN	0	-0.051	-0.019	9.064	0.126	0.126	0.000	0.000	0.000	0.000
8	G	8	PRO	0	-0.022	0.010	9.090	-0.052	-0.052	0.000	0.000	0.000	0.000
9	G	9	LYS	1	0.954	0.978	12.211	-0.060	-0.060	0.000	0.000	0.000	0.000
10	G	10	LYS	1	0.976	0.982	14.820	-0.344	-0.344	0.000	0.000	0.000	0.000
11	G	11	ALA	0	-0.010	0.015	13.755	-0.063	-0.063	0.000	0.000	0.000	0.000
12	G	12	GLN	0	-0.058	-0.032	15.860	0.028	0.028	0.000	0.000	0.000	0.000
13	G	13	LYS	1	0.856	0.925	16.053	-0.380	-0.380	0.000	0.000	0.000	0.000
14	G	14	HIS	0	0.005	-0.022	19.348	-0.019	-0.019	0.000	0.000	0.000	0.000
15	G	15	PHE	0	-0.049	-0.019	20.686	-0.008	-0.008	0.000	0.000	0.000	0.000
16	G	16	VAL	0	0.053	0.027	19.869	-0.018	-0.018	0.000	0.000	0.000	0.000
17	G	17	GLN	0	0.002	-0.001	17.745	-0.001	-0.001	0.000	0.000	0.000	0.000
18	G	18	ASN	0	-0.001	-0.008	19.216	-0.003	-0.003	0.000	0.000	0.000	0.000
19	G	19	LEU	0	-0.012	0.014	22.119	-0.012	-0.012	0.000	0.000	0.000	0.000
20	G	20	ASN	0	0.014	-0.010	22.085	-0.010	-0.010	0.000	0.000	0.000	0.000
21	G	21	ASN	0	-0.018	-0.013	24.268	-0.002	-0.002	0.000	0.000	0.000	0.000
22	G	22	VAL	0	0.052	0.031	21.269	0.003	0.003	0.000	0.000	0.000	0.000
23	G	23	VAL	0	-0.066	-0.020	21.128	-0.006	-0.006	0.000	0.000	0.000	0.000
24	G	24	PHE	0	0.018	0.022	23.964	0.003	0.003	0.000	0.000	0.000	0.000
25	G	25	THR	0	0.010	-0.020	26.542	-0.016	-0.016	0.000	0.000	0.000	0.000
26	G	26	ASN	0	0.035	-0.007	28.014	0.000	0.000	0.000	0.000	0.000	0.000
27	G	27	LYS	1	0.823	0.905	30.428	0.068	0.068	0.000	0.000	0.000	0.000
28	G	28	GLU	-1	-0.755	-0.857	30.465	-0.066	-0.066	0.000	0.000	0.000	0.000
29	G	29	LEU	0	-0.028	-0.012	26.506	0.002	0.002	0.000	0.000	0.000	0.000
30	G	30	GLU	-1	-0.835	-0.930	31.043	-0.105	-0.105	0.000	0.000	0.000	0.000
31	G	31	ASP	-1	-0.831	-0.881	34.182	-0.059	-0.059	0.000	0.000	0.000	0.000
32	G	32	ILE	0	-0.025	-0.010	31.013	0.005	0.005	0.000	0.000	0.000	0.000
33	G	33	TYR	0	0.016	-0.010	28.431	0.000	0.000	0.000	0.000	0.000	0.000
34	G	34	ASN	0	-0.041	-0.023	34.899	0.002	0.002	0.000	0.000	0.000	0.000
35	G	35	LEU	0	0.008	0.020	36.714	0.005	0.005	0.000	0.000	0.000	0.000
36	G	36	SER	0	-0.081	-0.058	36.503	0.002	0.002	0.000	0.000	0.000	0.000
37	G	37	ASN	0	-0.096	-0.054	38.751	-0.002	-0.002	0.000	0.000	0.000	0.000
38	G	38	LYS	1	0.944	0.959	41.499	0.050	0.050	0.000	0.000	0.000	0.000
39	G	39	GLU	-1	-0.830	-0.894	41.710	-0.073	-0.073	0.000	0.000	0.000	0.000
40	G	40	GLU	-1	-0.824	-0.918	41.965	-0.056	-0.056	0.000	0.000	0.000	0.000
41	G	41	THR	0	-0.041	-0.034	37.195	-0.002	-0.002	0.000	0.000	0.000	0.000
42	G	42	LYS	1	0.830	0.896	37.272	0.064	0.064	0.000	0.000	0.000	0.000
43	G	43	GLU	-1	-0.963	-0.968	35.756	-0.096	-0.096	0.000	0.000	0.000	0.000
44	G	44	VAL	0	0.058	0.016	32.741	-0.009	-0.009	0.000	0.000	0.000	0.000
45	G	45	LEU	0	0.011	0.015	32.390	-0.008	-0.008	0.000	0.000	0.000	0.000
46	G	46	LYS	1	0.951	0.975	31.959	0.096	0.096	0.000	0.000	0.000	0.000
47	G	47	LEU	0	0.003	0.004	28.842	-0.013	-0.013	0.000	0.000	0.000	0.000
48	G	48	PHE	0	0.012	0.002	27.846	-0.014	-0.014	0.000	0.000	0.000	0.000
49	G	49	LYS	1	0.890	0.944	27.292	0.100	0.100	0.000	0.000	0.000	0.000
50	G	50	LEU	0	-0.013	0.009	25.699	-0.015	-0.015	0.000	0.000	0.000	0.000
51	G	51	LYS	1	0.824	0.885	21.568	0.196	0.196	0.000	0.000	0.000	0.000
52	G	52	VAL	0	0.060	0.044	22.372	-0.017	-0.017	0.000	0.000	0.000	0.000
53	G	53	ASN	0	-0.036	-0.028	22.379	-0.021	-0.021	0.000	0.000	0.000	0.000
54	G	54	GLN	0	-0.017	0.004	17.896	-0.003	-0.003	0.000	0.000	0.000	0.000
55	G	55	PHE	0	0.038	-0.002	18.172	-0.043	-0.043	0.000	0.000	0.000	0.000
56	G	56	TYR	0	-0.020	-0.043	17.886	-0.016	-0.016	0.000	0.000	0.000	0.000
57	G	57	ARG	1	0.887	0.937	17.125	0.310	0.310	0.000	0.000	0.000	0.000
58	G	58	HIS	0	-0.010	-0.003	12.198	-0.079	-0.079	0.000	0.000	0.000	0.000
59	G	59	ALA	0	0.010	0.005	13.126	-0.048	-0.048	0.000	0.000	0.000	0.000
60	G	60	PHE	0	0.011	-0.021	13.610	-0.011	-0.011	0.000	0.000	0.000	0.000
61	G	61	GLY	0	0.030	0.026	12.383	-0.035	-0.035	0.000	0.000	0.000	0.000
62	G	62	ILE	0	0.009	0.004	8.820	-0.158	-0.158	0.000	0.000	0.000	0.000
63	G	63	VAL	0	0.000	0.020	9.085	-0.007	-0.007	0.000	0.000	0.000	0.000
64	G	64	ASN	0	-0.035	-0.034	10.976	0.048	0.048	0.000	0.000	0.000	0.000
65	G	65	ASP	-1	-0.743	-0.874	6.261	-1.539	-1.539	0.000	0.000	0.000	0.000
66	G	66	TYR	0	-0.024	-0.046	2.221	-1.137	-0.948	1.643	-0.369	-1.462	0.002
67	G	67	ASN	0	-0.102	-0.033	6.754	0.389	0.389	0.000	0.000	0.000	0.000
68	G	68	GLY	0	0.022	-0.005	8.105	0.064	0.064	0.000	0.000	0.000	0.000
69	G	69	LEU	0	-0.064	-0.021	6.271	0.216	0.216	0.000	0.000	0.000	0.000
70	G	70	LEU	0	0.054	0.006	8.381	-0.202	-0.202	0.000	0.000	0.000	0.000
71	G	71	GLU	-1	-0.866	-0.924	11.252	0.510	0.510	0.000	0.000	0.000	0.000
72	G	72	TYR	0	0.024	0.026	9.801	-0.112	-0.112	0.000	0.000	0.000	0.000
73	G	73	LYS	1	0.905	0.957	11.321	-0.115	-0.115	0.000	0.000	0.000	0.000
74	G	74	GLU	-1	-0.775	-0.876	14.998	0.135	0.135	0.000	0.000	0.000	0.000
75	G	75	ILE	0	0.003	0.002	10.484	-0.030	-0.030	0.000	0.000	0.000	0.000
76	G	76	PHE	0	-0.011	-0.003	14.200	-0.044	-0.044	0.000	0.000	0.000	0.000
77	G	77	ASN	0	-0.031	-0.050	15.571	-0.037	-0.037	0.000	0.000	0.000	0.000
78	G	78	MET	0	0.000	0.009	17.635	-0.012	-0.012	0.000	0.000	0.000	0.000
79	G	79	MET	0	-0.075	-0.008	13.812	-0.021	-0.021	0.000	0.000	0.000	0.000
80	G	80	PHE	0	0.052	0.007	18.823	-0.009	-0.009	0.000	0.000	0.000	0.000
81	G	81	LEU	0	0.000	0.012	21.771	0.004	0.004	0.000	0.000	0.000	0.000
82	G	82	LYS	1	0.933	0.966	18.227	-0.012	-0.012	0.000	0.000	0.000	0.000
83	G	83	LEU	0	-0.004	0.015	22.587	0.000	0.000	0.000	0.000	0.000	0.000
84	G	84	SER	0	0.026	0.006	24.434	-0.001	-0.001	0.000	0.000	0.000	0.000
85	G	85	VAL	0	-0.026	-0.002	26.857	0.002	0.002	0.000	0.000	0.000	0.000
86	G	86	VAL	0	-0.026	-0.007	25.427	0.000	0.000	0.000	0.000	0.000	0.000
87	G	87	PHE	0	0.007	-0.017	27.129	-0.002	-0.002	0.000	0.000	0.000	0.000
88	G	88	ASP	-1	-0.843	-0.903	30.483	-0.025	-0.025	0.000	0.000	0.000	0.000
89	G	89	THR	0	-0.027	-0.011	32.045	0.004	0.004	0.000	0.000	0.000	0.000
90	G	90	GLN	0	0.038	0.027	31.553	-0.001	-0.001	0.000	0.000	0.000	0.000
91	G	91	ARG	1	0.846	0.892	32.054	0.044	0.044	0.000	0.000	0.000	0.000
92	G	92	LYS	1	0.893	0.959	35.962	0.024	0.024	0.000	0.000	0.000	0.000
93	G	93	GLU	-1	-0.840	-0.891	36.203	-0.036	-0.036	0.000	0.000	0.000	0.000
94	G	94	ALA	0	0.030	0.029	36.732	-0.005	-0.005	0.000	0.000	0.000	0.000
95	G	95	ASN	0	0.028	0.023	37.770	-0.008	-0.008	0.000	0.000	0.000	0.000
96	G	96	ASN	0	-0.016	0.002	37.796	-0.002	-0.002	0.000	0.000	0.000	0.000
97	G	97	VAL	0	0.060	0.007	36.499	-0.003	-0.003	0.000	0.000	0.000	0.000
98	G	98	GLU	-1	-0.757	-0.869	34.939	-0.071	-0.071	0.000	0.000	0.000	0.000
99	G	99	GLN	0	-0.030	-0.018	33.541	-0.005	-0.005	0.000	0.000	0.000	0.000
100	G	100	ILE	0	-0.016	-0.006	31.887	-0.004	-0.004	0.000	0.000	0.000	0.000
101	G	101	LYS	1	0.822	0.897	30.481	0.064	0.064	0.000	0.000	0.000	0.000
102	G	102	ARG	1	0.856	0.910	25.819	0.054	0.054	0.000	0.000	0.000	0.000
103	G	103	ASN	0	0.046	0.002	27.954	0.002	0.002	0.000	0.000	0.000	0.000
104	G	104	ILE	0	-0.029	-0.004	25.392	-0.010	-0.010	0.000	0.000	0.000	0.000
105	G	105	ALA	0	0.007	0.003	24.312	-0.013	-0.013	0.000	0.000	0.000	0.000
106	G	106	ILE	0	-0.024	-0.002	23.432	-0.004	-0.004	0.000	0.000	0.000	0.000
107	G	107	LEU	0	0.007	0.006	21.927	0.000	0.000	0.000	0.000	0.000	0.000
108	G	108	ASP	-1	-0.800	-0.882	19.466	-0.233	-0.233	0.000	0.000	0.000	0.000
109	G	109	GLU	-1	-0.846	-0.900	18.301	-0.081	-0.081	0.000	0.000	0.000	0.000
110	G	110	ILE	0	-0.043	-0.018	18.334	0.015	0.015	0.000	0.000	0.000	0.000
111	G	111	MET	0	-0.014	0.021	15.436	-0.003	-0.003	0.000	0.000	0.000	0.000
112	G	112	ALA	0	0.014	0.011	13.990	-0.026	-0.026	0.000	0.000	0.000	0.000
113	G	113	LYS	1	0.760	0.855	13.912	-0.115	-0.115	0.000	0.000	0.000	0.000
114	G	114	ALA	0	0.025	0.005	13.091	0.068	0.068	0.000	0.000	0.000	0.000
115	G	115	ASP	-1	-0.743	-0.856	9.659	-0.536	-0.536	0.000	0.000	0.000	0.000
116	G	116	ASN	0	-0.049	-0.031	9.232	0.057	0.057	0.000	0.000	0.000	0.000
117	G	117	ASP	-1	-0.796	-0.892	10.746	0.327	0.327	0.000	0.000	0.000	0.000
118	G	118	LEU	0	-0.014	-0.001	5.975	0.215	0.215	0.000	0.000	0.000	0.000
119	G	119	SER	0	0.016	-0.015	6.098	0.382	0.382	0.000	0.000	0.000	0.000
120	G	120	TYR	0	0.015	-0.006	7.175	0.474	0.474	0.000	0.000	0.000	0.000
121	G	121	PHE	0	0.034	0.004	9.554	0.158	0.158	0.000	0.000	0.000	0.000
122	G	122	ILE	0	0.000	0.018	2.857	0.155	-0.303	3.096	-0.452	-2.186	0.005
123	G	123	SER	0	-0.074	-0.039	5.867	0.569	0.569	0.000	0.000	0.000	0.000
124	G	124	GLN	0	-0.038	-0.018	6.834	-0.636	-0.636	0.000	0.000	0.000	0.000
125	G	125	ASN	0	0.001	0.014	7.766	-0.351	-0.351	0.000	0.000	0.000	0.000
126	G	126	LYS	1	0.970	0.967	5.113	-0.523	-0.523	0.000	0.000	0.000	0.000
127	G	127	ASN	0	0.043	0.031	6.522	0.222	0.222	0.000	0.000	0.000	0.000
128	G	128	PHE	0	0.012	0.001	2.529	-1.118	-0.225	0.323	-0.251	-0.964	0.000
129	G	129	GLN	0	0.076	0.033	1.876	-4.375	-4.177	7.934	-3.254	-4.878	0.010
130	G	130	GLU	-1	-0.902	-0.940	3.601	-0.789	-1.500	0.019	1.308	-0.617	-0.003
131	G	131	LEU	0	-0.053	-0.026	5.789	-0.652	-0.652	0.000	0.000	0.000	0.000
132	G	132	TRP	0	-0.001	-0.006	2.573	-5.575	-3.807	4.484	-1.356	-4.896	-0.013
133	G	133	ASP	-1	-0.807	-0.919	2.697	-15.314	-9.775	0.922	-3.067	-3.393	-0.035
134	G	134	LYS	1	0.749	0.844	5.179	0.094	0.118	-0.001	-0.002	-0.021	0.000
135	G	135	ALA	0	0.012	0.009	7.875	0.022	0.022	0.000	0.000	0.000	0.000
136	G	136	VAL	0	0.033	0.032	5.464	0.160	0.160	0.000	0.000	0.000	0.000
137	G	137	LYS	1	0.865	0.933	8.489	0.511	0.511	0.000	0.000	0.000	0.000
138	G	138	LEU	0	-0.047	-0.042	10.598	0.102	0.102	0.000	0.000	0.000	0.000
139	G	139	THR	0	0.011	-0.009	11.335	0.109	0.109	0.000	0.000	0.000	0.000
140	G	140	LYS	1	0.837	0.916	9.988	1.149	1.149	0.000	0.000	0.000	0.000
141	G	141	GLU	-1	-0.849	-0.917	13.985	-0.190	-0.190	0.000	0.000	0.000	0.000
142	G	142	MET	0	-0.031	-0.008	15.328	0.078	0.078	0.000	0.000	0.000	0.000
143	G	143	LYS	1	0.929	0.984	16.506	0.492	0.492	0.000	0.000	0.000	0.000
144	G	144	ILE	0	0.000	0.022	18.439	0.037	0.037	0.000	0.000	0.000	0.000
145	G	145	LYS	1	0.872	0.947	19.092	0.255	0.255	0.000	0.000	0.000	0.000
146	G	146	LEU	0	0.022	-0.018	19.611	0.016	0.016	0.000	0.000	0.000	0.000
147	G	147	LYS	1	0.934	0.986	23.340	0.199	0.199	0.000	0.000	0.000	0.000
148	G	148	GLY	0	0.036	0.022	25.240	-0.001	-0.001	0.000	0.000	0.000	0.000
149	G	149	GLN	0	-0.053	-0.011	25.020	0.030	0.030	0.000	0.000	0.000	0.000
150	G	150	LYS	1	0.982	0.986	27.216	0.115	0.115	0.000	0.000	0.000	0.000
151	G	151	LEU	0	0.004	-0.007	22.693	0.000	0.000	0.000	0.000	0.000	0.000
152	G	152	ASP	-1	-0.788	-0.868	26.724	-0.160	-0.160	0.000	0.000	0.000	0.000
153	G	153	LEU	0	0.000	-0.018	23.331	-0.003	-0.003	0.000	0.000	0.000	0.000
154	G	154	ARG	1	0.793	0.875	26.652	0.165	0.165	0.000	0.000	0.000	0.000
155	G	155	ASP	-1	-0.923	-0.957	28.545	-0.108	-0.108	0.000	0.000	0.000	0.000
156	G	156	GLY	0	0.070	0.032	28.031	-0.006	-0.006	0.000	0.000	0.000	0.000
157	G	157	GLU	-1	-0.945	-0.973	23.911	-0.128	-0.128	0.000	0.000	0.000	0.000
158	G	158	VAL	0	0.051	0.028	24.523	-0.003	-0.003	0.000	0.000	0.000	0.000
159	G	159	ALA	0	0.006	0.000	19.694	-0.005	-0.005	0.000	0.000	0.000	0.000
160	G	160	ILE	0	0.037	-0.004	18.735	-0.006	-0.006	0.000	0.000	0.000	0.000
161	G	161	ASN	0	0.011	0.012	21.089	0.018	0.018	0.000	0.000	0.000	0.000
162	G	162	LYS	1	0.865	0.899	22.175	0.172	0.172	0.000	0.000	0.000	0.000
163	G	163	VAL	0	-0.018	-0.003	17.179	-0.008	-0.008	0.000	0.000	0.000	0.000
164	G	164	ARG	1	0.889	0.931	19.960	0.077	0.077	0.000	0.000	0.000	0.000
165	G	165	GLU	-1	-0.845	-0.876	22.400	-0.135	-0.135	0.000	0.000	0.000	0.000
166	G	166	LEU	0	-0.031	-0.006	20.533	0.007	0.007	0.000	0.000	0.000	0.000
167	G	167	PHE	0	-0.004	-0.022	17.287	0.001	0.001	0.000	0.000	0.000	0.000
168	G	168	GLY	0	0.016	0.017	20.328	0.022	0.022	0.000	0.000	0.000	0.000
169	G	169	SER	0	-0.079	-0.038	22.216	0.016	0.016	0.000	0.000	0.000	0.000
170	G	170	ASP	-1	-0.816	-0.915	16.221	0.016	0.016	0.000	0.000	0.000	0.000
171	G	171	LYS	1	0.981	0.981	18.024	-0.056	-0.056	0.000	0.000	0.000	0.000
172	G	172	ASN	0	0.087	0.061	13.535	-0.003	-0.003	0.000	0.000	0.000	0.000
173	G	173	VAL	0	0.019	0.021	15.677	0.002	0.002	0.000	0.000	0.000	0.000
174	G	174	LYS	1	0.914	0.957	16.850	-0.029	-0.029	0.000	0.000	0.000	0.000
175	G	175	GLU	-1	-0.913	-0.948	17.553	0.144	0.144	0.000	0.000	0.000	0.000
176	G	176	LEU	0	-0.015	0.005	12.024	0.018	0.018	0.000	0.000	0.000	0.000
177	G	177	TRP	0	0.032	0.024	14.778	-0.041	-0.041	0.000	0.000	0.000	0.000
178	G	178	TRP	0	0.081	0.024	6.853	-0.128	-0.128	0.000	0.000	0.000	0.000
179	G	179	PHE	0	0.043	0.029	10.446	-0.126	-0.126	0.000	0.000	0.000	0.000
180	G	180	ARG	1	0.837	0.901	11.808	-0.084	-0.084	0.000	0.000	0.000	0.000
181	G	181	SER	0	-0.017	-0.019	12.680	-0.042	-0.042	0.000	0.000	0.000	0.000
182	G	182	LEU	0	0.012	0.008	7.712	-0.016	-0.016	0.000	0.000	0.000	0.000
183	G	183	LEU	0	0.030	0.019	11.169	-0.068	-0.068	0.000	0.000	0.000	0.000
184	G	184	VAL	0	-0.017	-0.001	13.777	-0.014	-0.014	0.000	0.000	0.000	0.000
185	G	185	LYS	1	0.834	0.918	11.618	0.612	0.612	0.000	0.000	0.000	0.000
186	G	186	GLY	0	0.043	0.024	13.598	-0.027	-0.027	0.000	0.000	0.000	0.000
187	G	187	VAL	0	-0.002	0.005	14.114	0.017	0.017	0.000	0.000	0.000	0.000
188	G	188	TYR	0	-0.036	-0.020	17.438	0.030	0.030	0.000	0.000	0.000	0.000
189	G	189	LEU	0	-0.007	0.002	12.473	0.017	0.017	0.000	0.000	0.000	0.000
190	G	190	ILE	0	-0.017	-0.017	15.035	0.015	0.015	0.000	0.000	0.000	0.000
191	G	191	LYS	1	0.764	0.867	18.122	0.274	0.274	0.000	0.000	0.000	0.000
192	G	192	ARG	1	0.996	0.987	18.595	0.402	0.402	0.000	0.000	0.000	0.000
193	G	193	TYR	0	0.013	0.033	18.202	0.006	0.006	0.000	0.000	0.000	0.000
194	G	194	TYR	0	-0.087	-0.083	20.200	0.022	0.022	0.000	0.000	0.000	0.000
195	G	195	GLU	-1	-0.854	-0.892	22.950	-0.228	-0.228	0.000	0.000	0.000	0.000
196	G	196	GLY	0	-0.028	0.003	24.484	0.015	0.015	0.000	0.000	0.000	0.000
197	G	197	ASP	-1	-0.822	-0.924	21.205	-0.384	-0.384	0.000	0.000	0.000	0.000
198	G	198	ILE	0	-0.074	-0.053	19.288	-0.050	-0.050	0.000	0.000	0.000	0.000
199	G	199	GLU	-1	-0.843	-0.906	18.488	-0.453	-0.453	0.000	0.000	0.000	0.000
200	G	200	LEU	0	-0.057	-0.036	15.665	-0.077	-0.077	0.000	0.000	0.000	0.000
201	G	201	LYS	1	0.842	0.912	14.137	0.529	0.529	0.000	0.000	0.000	0.000
202	G	202	THR	0	-0.033	-0.014	12.802	-0.159	-0.159	0.000	0.000	0.000	0.000
203	G	203	THR	0	-0.014	0.003	13.400	0.100	0.100	0.000	0.000	0.000	0.000
204	G	204	SER	0	-0.055	-0.053	9.330	0.081	0.081	0.000	0.000	0.000	0.000
205	G	205	ASP	-1	-0.733	-0.823	5.146	-2.311	-2.311	0.000	0.000	0.000	0.000
206	G	206	PHE	0	-0.062	-0.031	6.091	-0.520	-0.520	0.000	0.000	0.000	0.000
207	G	207	ALA	0	0.001	-0.004	7.231	0.051	0.051	0.000	0.000	0.000	0.000
208	G	208	LYS	1	0.904	0.958	8.719	1.576	1.576	0.000	0.000	0.000	0.000
209	G	209	ALA	0	-0.001	0.014	5.676	0.105	0.105	0.000	0.000	0.000	0.000
210	G	210	VAL	0	0.001	-0.007	7.763	0.339	0.339	0.000	0.000	0.000	0.000
211	G	211	PHE	0	-0.063	-0.024	10.515	0.231	0.231	0.000	0.000	0.000	0.000
212	G	212	GLU	-1	-0.810	-0.894	9.058	-1.239	-1.239	0.000	0.000	0.000	0.000
213	G	213	ASP	-1	-0.937	-0.947	11.231	-0.571	-0.571	0.000	0.000	0.000	0.000

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