FMO DATABASE

FMODB ID: J2M99

Calculation Name: 1VI7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VI7

Chain ID: A

ChEMBL ID:

UniProt ID: P27862

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	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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1959982.925509
FMO2-HF: Nuclear repulsion	1882648.524732
FMO2-HF: Total energy	-77334.400777
FMO2-MP2: Total energy	-77559.419013

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-6.312	-0.949	6.474	-3.526	-8.308	-0.017

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.023

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	5	GLU	-1	-0.909	-0.959	3.493	-1.179	0.538	0.018	-0.848	-0.887	-0.001
4	A	6	SER	0	0.002	-0.006	6.203	0.446	0.446	0.000	0.000	0.000	0.000
5	A	7	TRP	0	-0.027	-0.015	2.844	-1.606	-0.280	0.890	-0.572	-1.643	-0.006
6	A	8	LEU	0	-0.005	-0.004	8.017	0.061	0.061	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.014	0.019	9.322	0.034	0.034	0.000	0.000	0.000	0.000
8	A	10	PRO	0	-0.001	-0.020	11.848	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	11	ALA	0	0.007	0.002	15.473	0.015	0.015	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.026	-0.009	17.807	0.002	0.002	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.013	0.000	19.538	0.000	0.000	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.013	-0.002	21.212	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.006	-0.006	23.356	0.004	0.004	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.016	0.017	26.196	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	17	VAL	0	0.001	-0.006	28.597	0.002	0.002	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.865	-0.930	30.640	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.835	-0.901	33.420	0.002	0.002	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.009	0.014	32.668	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.847	0.906	37.155	0.008	0.008	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.985	0.979	40.696	0.001	0.001	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.017	0.009	36.292	0.002	0.002	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.824	0.899	34.786	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	25	PHE	0	0.024	0.005	30.389	0.002	0.002	0.000	0.000	0.000	0.000
24	A	26	ILE	0	0.015	0.003	28.996	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.024	0.000	23.878	0.003	0.003	0.000	0.000	0.000	0.000
26	A	28	MET	0	-0.029	-0.011	24.005	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.019	-0.007	18.686	0.003	0.003	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.013	0.006	18.132	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.015	-0.013	11.034	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.075	-0.073	13.168	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.866	-0.920	8.554	0.522	0.522	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.075	0.045	9.481	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.021	-0.035	10.358	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.954	-0.967	12.973	0.149	0.149	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.061	0.030	13.787	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.001	-0.001	13.797	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.903	0.943	15.727	-0.136	-0.136	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.021	0.009	18.468	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	41	PHE	0	0.034	0.020	18.641	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.014	-0.008	20.228	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.929	-0.955	22.967	0.055	0.055	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.044	0.018	24.765	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.020	0.002	24.537	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.768	0.857	24.608	-0.059	-0.059	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.014	-0.004	29.219	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.891	-0.933	29.343	0.036	0.036	0.000	0.000	0.000	0.000
47	A	49	HIS	0	-0.047	-0.016	29.994	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.029	0.026	32.887	0.000	0.000	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.923	-0.969	34.715	0.022	0.022	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.070	-0.022	32.842	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.826	0.895	33.882	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	54	HIS	0	-0.036	-0.004	30.101	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	55	HIS	1	0.895	0.938	27.358	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	56	CYS	0	-0.058	-0.015	25.407	0.005	0.005	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.018	0.006	19.169	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.003	-0.013	17.590	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	59	TRP	0	-0.027	0.000	12.035	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.046	0.018	8.988	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.006	-0.001	8.096	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.007	0.006	6.137	0.017	0.017	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.031	0.040	2.216	-0.348	-0.317	3.521	-1.174	-2.379	-0.001
62	A	64	PRO	0	-0.045	-0.015	3.085	-1.110	-0.756	0.117	0.417	-0.888	-0.007
63	A	65	ASP	-1	-0.813	-0.956	6.188	0.094	0.094	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.914	-0.949	2.346	-2.671	-2.105	1.503	-0.961	-1.108	-0.002
65	A	67	SER	0	-0.021	-0.002	2.475	-1.351	-0.301	0.427	-0.355	-1.121	0.000
66	A	68	GLN	0	0.042	0.016	4.331	-0.089	0.042	0.000	-0.024	-0.106	0.000
67	A	69	GLN	0	-0.038	-0.024	4.612	-0.253	-0.186	-0.001	-0.001	-0.064	0.000
68	A	70	LEU	0	-0.015	-0.012	8.990	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.003	0.001	12.110	0.003	0.003	0.000	0.000	0.000	0.000
70	A	72	PHE	0	-0.003	-0.022	15.720	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	73	SER	0	0.004	0.001	19.325	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.712	-0.854	22.915	0.011	0.011	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.789	-0.871	26.248	0.037	0.037	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.055	0.037	27.981	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.775	-0.842	29.586	0.005	0.005	0.000	0.000	0.000	0.000
76	A	78	PRO	0	-0.045	-0.037	30.495	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.034	0.017	28.030	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.031	-0.014	24.920	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.031	-0.016	25.849	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.009	-0.010	26.418	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.036	0.007	22.723	0.000	0.000	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.916	0.954	19.423	0.006	0.006	0.000	0.000	0.000	0.000
83	A	85	PRO	0	-0.024	-0.008	20.389	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	86	MET	0	0.005	0.011	20.610	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.016	0.011	14.130	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.004	-0.008	16.241	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	89	GLN	0	-0.052	-0.009	17.652	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.016	0.003	14.368	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	91	MET	0	0.047	0.034	10.546	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	GLY	0	-0.049	-0.009	13.223	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.090	-0.064	14.449	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.034	0.029	11.057	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.092	-0.034	10.781	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.028	0.008	7.675	0.026	0.026	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.767	-0.872	7.171	0.431	0.431	0.000	0.000	0.000	0.000
96	A	98	ILE	0	0.062	0.050	9.911	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.029	-0.019	13.247	0.016	0.016	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.001	0.008	16.203	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.001	-0.004	19.637	0.004	0.004	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.044	-0.022	22.968	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	103	VAL	0	-0.004	0.012	26.205	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.802	0.884	29.385	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	105	TYR	0	0.042	0.004	32.554	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.075	-0.048	36.102	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.078	0.032	38.250	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	GLY	0	-0.031	-0.015	41.015	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	ILE	0	-0.055	-0.020	42.312	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.054	0.036	39.627	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.012	-0.022	35.028	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.061	0.040	37.026	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	THR	0	0.036	0.011	31.447	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.064	0.024	31.923	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	GLY	0	-0.016	-0.013	32.085	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.009	0.000	31.185	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.031	0.023	26.838	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.873	0.932	27.784	0.030	0.030	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.032	0.023	29.397	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	120	TYR	0	-0.046	-0.055	25.843	0.002	0.002	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.015	0.011	23.956	0.002	0.002	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.009	-0.008	24.517	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.059	0.032	26.380	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	124	VAL	0	0.034	0.002	19.868	0.002	0.002	0.000	0.000	0.000	0.000
123	A	125	ASN	0	-0.011	0.005	22.191	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	126	GLN	0	-0.032	-0.030	23.686	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.001	0.010	22.456	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	LEU	0	0.024	0.007	17.354	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.816	0.911	20.954	0.038	0.038	0.000	0.000	0.000	0.000
128	A	130	GLN	0	-0.069	-0.046	23.244	0.000	0.000	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.009	0.013	15.979	0.007	0.007	0.000	0.000	0.000	0.000
130	A	132	THR	0	0.007	0.013	19.678	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.034	-0.014	14.976	0.007	0.007	0.000	0.000	0.000	0.000
132	A	134	GLN	0	0.017	0.007	14.189	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.882	0.933	9.596	0.309	0.309	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.804	0.900	7.589	-0.457	-0.457	0.000	0.000	0.000	0.000
135	A	137	THR	0	0.012	-0.007	8.111	-0.052	-0.052	0.000	0.000	0.000	0.000
136	A	138	PRO	0	-0.021	0.011	4.327	-0.122	-0.001	-0.001	-0.008	-0.112	0.000
137	A	139	LEU	0	-0.031	-0.018	7.163	-0.068	-0.068	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.019	-0.009	7.999	0.064	0.064	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.769	-0.862	8.539	0.484	0.484	0.000	0.000	0.000	0.000
140	A	142	TYR	0	-0.011	-0.017	10.844	0.004	0.004	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.010	-0.004	14.109	0.000	0.000	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.003	0.002	17.109	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	145	GLN	0	0.027	0.021	20.842	0.004	0.004	0.000	0.000	0.000	0.000
144	A	146	CYS	0	-0.026	-0.005	24.209	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.891	-0.953	27.115	0.068	0.068	0.000	0.000	0.000	0.000
146	A	148	TYR	0	0.016	-0.028	29.957	0.003	0.003	0.000	0.000	0.000	0.000
147	A	149	HIS	0	-0.051	-0.014	31.556	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	GLN	0	0.010	0.003	29.383	0.003	0.003	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.047	0.031	24.762	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	THR	0	0.056	0.023	26.587	0.004	0.004	0.000	0.000	0.000	0.000
151	A	153	GLY	0	-0.020	0.000	28.045	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	ILE	0	0.023	0.007	22.895	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.891	-0.959	22.981	0.118	0.118	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.022	-0.008	23.425	0.003	0.003	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.038	-0.027	24.475	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	LEU	0	0.004	0.007	17.274	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.013	0.015	20.059	0.005	0.005	0.000	0.000	0.000	0.000
158	A	160	GLN	0	-0.048	-0.027	21.753	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	161	CYS	0	-0.090	-0.012	19.537	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.844	-0.917	17.116	0.095	0.095	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.040	0.010	15.734	0.020	0.020	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.824	0.914	14.729	-0.236	-0.236	0.000	0.000	0.000	0.000
163	A	165	ILE	0	0.070	0.029	15.734	0.024	0.024	0.000	0.000	0.000	0.000
164	A	166	ILE	0	-0.065	-0.015	12.059	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	167	ASN	0	-0.027	-0.034	15.533	0.014	0.014	0.000	0.000	0.000	0.000
166	A	168	SER	0	0.012	0.007	18.380	0.006	0.006	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.837	-0.903	21.677	0.139	0.139	0.000	0.000	0.000	0.000
168	A	170	TYR	0	-0.045	-0.023	23.794	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	171	GLN	0	-0.008	-0.005	24.458	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.015	-0.006	29.312	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	173	PHE	0	-0.023	0.000	28.275	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.026	-0.017	24.732	0.002	0.002	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.010	0.014	20.487	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	LEU	0	0.000	-0.018	20.141	0.002	0.002	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.867	0.918	10.037	-0.459	-0.459	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.041	-0.036	15.459	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.053	0.031	10.993	0.033	0.033	0.000	0.000	0.000	0.000
178	A	180	LEU	0	0.035	0.016	12.665	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	181	PRO	0	0.018	0.015	12.386	0.029	0.029	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.052	0.029	11.079	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	183	ALA	0	-0.030	-0.019	13.151	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.827	0.915	16.429	-0.084	-0.084	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.034	0.038	15.661	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.006	0.012	17.739	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.812	-0.913	20.921	0.064	0.064	0.000	0.000	0.000	0.000
186	A	188	PHE	0	0.064	0.007	19.199	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	189	SER	0	-0.005	-0.020	20.371	0.002	0.002	0.000	0.000	0.000	0.000
188	A	190	ALA	0	-0.026	-0.004	22.916	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.834	0.900	24.130	-0.072	-0.072	0.000	0.000	0.000	0.000
190	A	192	LEU	0	0.022	0.011	22.569	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.000	0.021	26.218	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.887	-0.945	28.470	0.040	0.040	0.000	0.000	0.000	0.000
193	A	195	PHE	0	-0.099	-0.046	28.515	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.015	-0.015	28.981	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.868	0.937	31.472	-0.048	-0.048	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.001	0.005	29.885	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.075	-0.048	30.224	0.002	0.002	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.026	-0.007	25.769	0.003	0.003	0.000	0.000	0.000	0.000
199	A	201	GLN	0	-0.015	-0.017	22.863	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.023	-0.003	17.723	0.007	0.007	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.003	-0.001	17.903	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	204	ALA	0	0.014	-0.004	12.711	0.016	0.016	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.046	-0.013	7.996	-0.040	-0.040	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.935	-0.972	11.763	0.266	0.266	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.992	-1.004	11.781	0.269	0.269	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-1.000	-0.981	7.183	0.793	0.793	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)