FMO DATABASE

FMODB ID: KGRV3

Calculation Name: 3M65-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M65

Chain ID: A

ChEMBL ID:

UniProt ID: P37945

Base Structure: X-ray

Registration Date: 2023-09-20

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2131522.730084
FMO2-HF: Nuclear repulsion	2048504.488499
FMO2-HF: Total energy	-83018.241585
FMO2-MP2: Total energy	-83260.052547

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:4:GLU)

Summations of interaction energy for fragment #1(A:4:GLU)

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.
-57.951	-55.242	26.883	-14.125	-15.469	0.161

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.823 / q_NPA : -0.918

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	6	LYS	1	0.858	0.933	1.742	-105.982	-110.418	17.311	-6.939	-5.937	0.073
4	A	7	ARG	1	0.943	0.963	5.581	-27.860	-27.860	0.000	0.000	0.000	0.000
5	A	8	SER	0	-0.039	-0.019	9.139	-0.082	-0.082	0.000	0.000	0.000	0.000
6	A	9	ILE	0	-0.023	0.003	8.511	0.250	0.250	0.000	0.000	0.000	0.000
7	A	10	PRO	0	0.019	0.023	11.975	-1.022	-1.022	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.012	0.006	15.080	1.197	1.197	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.020	-0.018	16.759	-1.098	-1.098	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.031	0.015	19.029	0.461	0.461	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.029	-0.004	19.216	-0.614	-0.614	0.000	0.000	0.000	0.000
12	A	15	ARG	1	0.826	0.897	22.656	-11.158	-11.158	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.011	0.008	26.032	-0.171	-0.171	0.000	0.000	0.000	0.000
14	A	17	LEU	0	0.040	0.021	21.956	-0.126	-0.126	0.000	0.000	0.000	0.000
15	A	18	LEU	0	0.010	0.010	18.160	0.419	0.419	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.002	0.011	16.374	-0.280	-0.280	0.000	0.000	0.000	0.000
17	A	20	TYR	0	0.020	-0.006	15.748	1.193	1.193	0.000	0.000	0.000	0.000
18	A	21	PRO	0	0.001	-0.010	11.527	-0.336	-0.336	0.000	0.000	0.000	0.000
19	A	22	THR	0	-0.067	-0.046	13.480	-1.689	-1.689	0.000	0.000	0.000	0.000
20	A	23	MET	0	0.030	0.053	15.433	-1.089	-1.089	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.019	-0.021	17.512	0.940	0.940	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.017	0.020	19.839	-0.795	-0.795	0.000	0.000	0.000	0.000
23	A	26	HIS	0	-0.012	-0.017	21.791	0.313	0.313	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.010	0.008	20.715	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.871	-0.945	24.676	11.134	11.134	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.036	-0.026	22.971	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.033	0.002	26.442	-0.249	-0.249	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.878	0.952	24.438	-12.704	-12.704	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.838	-0.911	26.963	10.864	10.864	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.943	0.966	24.094	-11.702	-11.702	0.000	0.000	0.000	0.000
31	A	34	SER	0	-0.066	-0.032	22.607	0.545	0.545	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.016	-0.020	22.413	0.670	0.670	0.000	0.000	0.000	0.000
33	A	36	GLN	0	0.041	0.023	23.501	0.506	0.506	0.000	0.000	0.000	0.000
34	A	37	ALA	0	0.011	0.020	18.765	0.525	0.525	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.021	-0.019	18.733	0.936	0.936	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.844	-0.938	19.496	12.791	12.791	0.000	0.000	0.000	0.000
37	A	40	GLN	0	0.042	0.018	17.760	-0.171	-0.171	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.032	0.022	15.276	0.682	0.682	0.000	0.000	0.000	0.000
39	A	42	MET	0	-0.081	-0.057	16.256	1.102	1.102	0.000	0.000	0.000	0.000
40	A	43	MET	0	-0.064	-0.005	18.749	-0.667	-0.667	0.000	0.000	0.000	0.000
41	A	44	HIS	0	-0.049	-0.034	14.421	0.066	0.066	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.857	-0.925	9.610	29.154	29.154	0.000	0.000	0.000	0.000
43	A	46	HIS	1	0.782	0.876	12.528	-17.917	-17.917	0.000	0.000	0.000	0.000
44	A	47	MET	0	-0.045	0.001	7.926	-1.124	-1.124	0.000	0.000	0.000	0.000
45	A	48	ILE	0	0.041	0.019	11.834	-1.300	-1.300	0.000	0.000	0.000	0.000
46	A	49	PHE	0	-0.016	-0.011	10.593	2.289	2.289	0.000	0.000	0.000	0.000
47	A	50	LEU	0	0.026	0.018	13.304	-1.701	-1.701	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.029	0.014	15.391	0.962	0.962	0.000	0.000	0.000	0.000
49	A	52	THR	0	-0.047	-0.027	17.252	-0.429	-0.429	0.000	0.000	0.000	0.000
50	A	53	GLN	0	0.018	0.001	20.632	0.356	0.356	0.000	0.000	0.000	0.000
51	A	54	GLN	0	-0.073	-0.046	21.621	0.206	0.206	0.000	0.000	0.000	0.000
52	A	55	ASP	-1	-0.845	-0.929	24.844	10.890	10.890	0.000	0.000	0.000	0.000
53	A	56	ILE	0	-0.052	-0.041	28.218	0.103	0.103	0.000	0.000	0.000	0.000
54	A	57	SER	0	-0.025	-0.022	29.371	0.040	0.040	0.000	0.000	0.000	0.000
55	A	58	ILE	0	0.035	0.046	28.364	-0.348	-0.348	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.823	-0.918	29.261	10.439	10.439	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.985	-1.000	27.382	11.061	11.061	0.000	0.000	0.000	0.000
58	A	61	PRO	0	-0.063	-0.024	23.804	-0.140	-0.140	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.065	0.041	23.863	0.338	0.338	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.938	-0.998	16.468	16.644	16.644	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.941	-0.967	20.381	12.545	12.545	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.855	-0.924	22.753	11.286	11.286	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.094	-0.031	18.222	0.039	0.039	0.000	0.000	0.000	0.000
64	A	67	PHE	0	0.011	0.013	17.523	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	68	THR	0	0.064	0.022	13.721	0.658	0.658	0.000	0.000	0.000	0.000
66	A	69	VAL	0	-0.027	-0.008	11.702	1.699	1.699	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.019	0.009	12.159	-1.605	-1.605	0.000	0.000	0.000	0.000
68	A	71	THR	0	-0.042	-0.033	11.527	2.364	2.364	0.000	0.000	0.000	0.000
69	A	72	TYR	0	0.013	0.017	5.303	2.596	2.596	0.000	0.000	0.000	0.000
70	A	73	THR	0	0.010	-0.025	9.806	-0.091	-0.091	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.919	0.965	11.252	-25.417	-25.417	0.000	0.000	0.000	0.000
72	A	75	ILE	0	-0.007	0.006	13.156	-1.455	-1.455	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.754	0.851	15.755	-19.359	-19.359	0.000	0.000	0.000	0.000
74	A	77	GLN	0	-0.019	-0.012	18.483	-0.515	-0.515	0.000	0.000	0.000	0.000
75	A	78	MET	0	0.019	0.021	21.533	0.335	0.335	0.000	0.000	0.000	0.000
76	A	79	LEU	0	-0.026	0.002	23.407	-0.314	-0.314	0.000	0.000	0.000	0.000
77	A	80	LYS	1	0.885	0.951	27.148	-11.225	-11.225	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.003	-0.004	29.128	-0.335	-0.335	0.000	0.000	0.000	0.000
79	A	82	PRO	0	-0.010	-0.021	32.138	-0.045	-0.045	0.000	0.000	0.000	0.000
80	A	83	ASN	0	0.006	-0.007	33.887	0.085	0.085	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.041	0.039	32.397	-0.074	-0.074	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.026	0.000	29.728	0.291	0.291	0.000	0.000	0.000	0.000
83	A	86	ILE	0	-0.038	-0.024	24.171	-0.057	-0.057	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.949	0.995	26.519	-11.316	-11.316	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.028	-0.022	20.231	0.111	0.111	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.005	0.006	20.760	-0.229	-0.229	0.000	0.000	0.000	0.000
87	A	90	VAL	0	-0.004	-0.012	16.851	0.725	0.725	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.767	-0.880	14.079	20.629	20.629	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.040	0.034	13.490	1.718	1.718	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.065	-0.021	8.668	0.141	0.141	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.933	0.967	2.061	-112.906	-109.684	5.123	-4.352	-3.993	0.060
92	A	95	ARG	1	0.895	0.939	8.295	-25.051	-25.051	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.016	-0.011	7.002	4.864	4.864	0.000	0.000	0.000	0.000
94	A	97	HIS	0	-0.007	-0.007	6.646	-4.044	-4.044	0.000	0.000	0.000	0.000
95	A	98	ILE	0	0.021	0.010	8.685	2.092	2.092	0.000	0.000	0.000	0.000
96	A	99	VAL	0	-0.061	-0.029	7.991	-0.718	-0.718	0.000	0.000	0.000	0.000
97	A	100	LYS	1	0.785	0.853	10.693	-20.579	-20.579	0.000	0.000	0.000	0.000
98	A	101	TYR	0	0.047	0.029	13.501	1.325	1.325	0.000	0.000	0.000	0.000
99	A	102	ASN	0	-0.074	-0.026	13.838	-1.189	-1.189	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.813	-0.898	18.008	13.436	13.436	0.000	0.000	0.000	0.000
101	A	104	HIS	0	-0.052	-0.024	18.562	0.413	0.413	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.945	-0.979	22.677	10.483	10.483	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.828	-0.912	24.420	11.933	11.933	0.000	0.000	0.000	0.000
104	A	107	TYR	0	-0.055	-0.040	17.506	0.455	0.455	0.000	0.000	0.000	0.000
105	A	108	THR	0	0.026	0.023	18.134	-0.218	-0.218	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.016	-0.005	15.101	1.177	1.177	0.000	0.000	0.000	0.000
107	A	110	VAL	0	0.007	0.004	11.895	-0.537	-0.537	0.000	0.000	0.000	0.000
108	A	111	ASP	-1	-0.830	-0.894	9.646	24.789	24.789	0.000	0.000	0.000	0.000
109	A	112	ILE	0	0.040	0.019	6.595	-0.615	-0.615	0.000	0.000	0.000	0.000
110	A	113	GLN	0	-0.009	-0.012	3.548	1.565	1.984	0.002	-0.123	-0.298	0.000
111	A	114	LEU	0	-0.072	-0.044	2.254	-3.708	-0.823	4.443	-2.454	-4.875	0.030
112	A	115	ILE	0	-0.014	-0.007	3.642	-3.223	-2.604	0.004	-0.257	-0.366	-0.002
113	A	116	HIS	0	-0.129	-0.066	6.333	3.123	3.123	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.822	-0.897	7.970	26.024	26.024	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.871	-0.961	10.777	25.835	25.835	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-1.004	-0.972	12.984	17.647	17.647	0.000	0.000	0.000	0.000
117	A	120	SER	0	0.018	0.015	16.061	-1.023	-1.023	0.000	0.000	0.000	0.000
118	A	121	LYS	1	0.746	0.867	17.072	-12.923	-12.923	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.864	-0.940	19.522	13.774	13.774	0.000	0.000	0.000	0.000
120	A	123	THR	0	-0.043	-0.046	22.634	-0.136	-0.136	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.922	-0.963	24.829	11.304	11.304	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.740	-0.853	20.469	14.815	14.815	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.887	-0.936	23.521	11.878	11.878	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.072	-0.034	25.985	-0.377	-0.377	0.000	0.000	0.000	0.000
125	A	128	LEU	0	0.066	0.031	24.120	-0.352	-0.352	0.000	0.000	0.000	0.000
126	A	129	MET	0	0.004	0.008	23.080	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.898	0.952	26.219	-10.367	-10.367	0.000	0.000	0.000	0.000
128	A	131	THR	0	-0.015	-0.013	29.618	-0.393	-0.393	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.007	0.005	24.469	-0.252	-0.252	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.008	-0.016	27.591	-0.222	-0.222	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.839	-0.890	30.214	8.601	8.601	0.000	0.000	0.000	0.000
132	A	135	HIS	0	-0.035	-0.034	31.805	-0.208	-0.208	0.000	0.000	0.000	0.000
133	A	136	PHE	0	0.019	0.013	29.581	-0.194	-0.194	0.000	0.000	0.000	0.000
134	A	137	ASP	-1	-0.814	-0.897	32.109	8.464	8.464	0.000	0.000	0.000	0.000
135	A	138	GLN	0	-0.091	-0.062	34.961	-0.443	-0.443	0.000	0.000	0.000	0.000
136	A	139	TYR	0	0.015	0.011	33.125	-0.188	-0.188	0.000	0.000	0.000	0.000
137	A	140	ILE	0	0.014	0.010	32.410	-0.231	-0.231	0.000	0.000	0.000	0.000
138	A	141	LYS	1	0.790	0.874	36.586	-8.467	-8.467	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.001	-0.003	39.547	-0.263	-0.263	0.000	0.000	0.000	0.000
140	A	143	SER	0	0.028	0.018	37.833	-0.190	-0.190	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.939	0.985	40.461	-7.792	-7.792	0.000	0.000	0.000	0.000
142	A	145	LYS	1	0.783	0.874	42.184	-6.923	-6.923	0.000	0.000	0.000	0.000
143	A	146	ILE	0	0.044	0.024	42.604	-0.174	-0.174	0.000	0.000	0.000	0.000
144	A	147	SER	0	-0.012	-0.011	43.178	-0.170	-0.170	0.000	0.000	0.000	0.000
145	A	148	ALA	0	-0.009	0.000	45.321	-0.136	-0.136	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.809	-0.895	47.910	6.455	6.455	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.031	-0.014	47.721	-0.129	-0.129	0.000	0.000	0.000	0.000
148	A	151	TYR	0	-0.009	-0.010	48.884	-0.091	-0.091	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.016	0.002	50.682	-0.117	-0.117	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.003	0.008	53.204	-0.121	-0.121	0.000	0.000	0.000	0.000
151	A	154	VAL	0	-0.013	-0.025	51.593	-0.104	-0.104	0.000	0.000	0.000	0.000
152	A	155	THR	0	-0.070	-0.048	54.210	-0.062	-0.062	0.000	0.000	0.000	0.000
153	A	156	ASP	-1	-0.943	-0.948	56.403	5.397	5.397	0.000	0.000	0.000	0.000
154	A	157	ILE	0	-0.120	-0.052	56.076	-0.079	-0.079	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.898	-0.948	59.859	5.089	5.089	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.879	-0.935	62.023	5.207	5.207	0.000	0.000	0.000	0.000
157	A	160	PRO	0	0.029	0.003	59.693	0.101	0.101	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.010	0.002	58.248	0.105	0.105	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.917	0.949	57.623	-5.336	-5.336	0.000	0.000	0.000	0.000
160	A	163	MET	0	0.007	0.004	54.933	0.132	0.132	0.000	0.000	0.000	0.000
161	A	164	ALA	0	-0.006	-0.005	53.773	0.142	0.142	0.000	0.000	0.000	0.000
162	A	165	ASP	-1	-0.787	-0.872	52.580	5.964	5.964	0.000	0.000	0.000	0.000
163	A	166	ILE	0	-0.024	-0.008	51.960	0.142	0.142	0.000	0.000	0.000	0.000
164	A	167	VAL	0	0.039	0.032	49.098	0.148	0.148	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.025	0.013	48.158	0.191	0.191	0.000	0.000	0.000	0.000
166	A	169	SER	0	-0.125	-0.082	47.157	0.161	0.161	0.000	0.000	0.000	0.000
167	A	170	HIS	0	0.004	-0.010	46.148	0.200	0.200	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.005	0.027	43.647	0.194	0.194	0.000	0.000	0.000	0.000
169	A	172	PRO	0	0.001	0.005	38.571	-0.094	-0.094	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.003	0.009	39.851	0.126	0.126	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.917	0.941	37.931	-8.231	-8.231	0.000	0.000	0.000	0.000
172	A	175	LEU	0	0.074	0.018	41.130	-0.168	-0.168	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.886	0.932	40.983	-7.846	-7.846	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.767	-0.864	42.372	7.589	7.589	0.000	0.000	0.000	0.000
175	A	178	LYS	1	0.867	0.947	44.150	-7.407	-7.407	0.000	0.000	0.000	0.000
176	A	179	GLN	0	-0.073	-0.050	47.542	-0.102	-0.102	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.815	-0.889	48.657	6.333	6.333	0.000	0.000	0.000	0.000
178	A	181	ILE	0	-0.026	-0.005	49.391	-0.161	-0.161	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.025	-0.010	51.935	-0.151	-0.151	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.917	-0.940	52.853	6.044	6.044	0.000	0.000	0.000	0.000
181	A	184	THR	0	-0.054	-0.016	53.843	-0.064	-0.064	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.011	-0.002	56.374	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.861	-0.932	59.899	5.266	5.266	0.000	0.000	0.000	0.000
184	A	187	VAL	0	0.040	0.006	58.981	0.093	0.093	0.000	0.000	0.000	0.000
185	A	188	LYS	1	0.949	0.975	58.496	-5.219	-5.219	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.876	-0.923	56.637	5.732	5.732	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.745	0.855	54.264	-5.590	-5.590	0.000	0.000	0.000	0.000
188	A	191	LEU	0	-0.008	-0.017	53.570	0.123	0.123	0.000	0.000	0.000	0.000
189	A	192	ASN	0	-0.078	-0.052	53.161	0.137	0.137	0.000	0.000	0.000	0.000
190	A	193	LYS	1	0.881	0.932	50.476	-6.156	-6.156	0.000	0.000	0.000	0.000
191	A	194	VAL	0	-0.010	-0.002	49.004	0.180	0.180	0.000	0.000	0.000	0.000
192	A	195	ILE	0	-0.001	-0.005	48.316	0.152	0.152	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.880	-0.938	47.467	6.791	6.791	0.000	0.000	0.000	0.000
194	A	197	PHE	0	-0.047	-0.029	44.015	0.224	0.224	0.000	0.000	0.000	0.000
195	A	198	ILE	0	-0.005	0.003	43.558	0.208	0.208	0.000	0.000	0.000	0.000
196	A	199	ASN	0	-0.026	-0.011	43.266	0.243	0.243	0.000	0.000	0.000	0.000
197	A	200	ASN	0	-0.008	-0.006	40.729	0.296	0.296	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.915	-0.962	38.872	8.559	8.559	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.743	0.862	38.572	-7.431	-7.431	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.824	-0.924	38.452	8.090	8.090	0.000	0.000	0.000	0.000
201	A	204	VAL	0	-0.023	-0.013	33.932	0.260	0.260	0.000	0.000	0.000	0.000
202	A	205	LEU	0	0.013	0.007	33.809	0.297	0.297	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.883	-0.918	33.630	9.114	9.114	0.000	0.000	0.000	0.000
204	A	207	ILE	0	-0.039	-0.014	31.284	0.231	0.231	0.000	0.000	0.000	0.000
205	A	208	GLU	-1	-1.009	-0.974	29.312	10.994	10.994	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.733	0.843	29.287	-9.191	-9.191	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)