FMO DATABASE

FMODB ID: N23GQ

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	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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1958035.302555
FMO2-HF: Nuclear repulsion	1880702.505658
FMO2-HF: Total energy	-77332.796897
FMO2-MP2: Total energy	-77557.954613

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.
-7.135	-1.72	6.701	-3.637	-8.478	-0.02

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 : -0.038 / q_NPA : -0.028

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	-0.902	-0.942	3.820	-0.654	1.102	-0.015	-0.869	-0.872	0.001
4	A	6	SER	0	-0.003	-0.008	6.338	0.341	0.341	0.000	0.000	0.000	0.000
5	A	7	TRP	0	-0.016	-0.019	2.765	-1.719	-0.438	0.559	-0.504	-1.336	-0.004
6	A	8	LEU	0	-0.009	-0.006	8.318	0.065	0.065	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.027	0.026	9.422	0.012	0.012	0.000	0.000	0.000	0.000
8	A	10	PRO	0	0.004	-0.019	12.064	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	11	ALA	0	0.011	0.009	15.531	0.018	0.018	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.035	-0.021	18.015	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.013	0.003	19.997	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.005	0.002	21.035	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	15	THR	0	0.005	0.015	23.515	0.002	0.002	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.003	0.010	26.254	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	17	VAL	0	0.015	-0.015	28.545	0.002	0.002	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.917	-0.958	31.084	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.858	-0.920	33.456	0.004	0.004	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.019	0.013	32.732	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.886	0.929	37.173	0.010	0.010	0.000	0.000	0.000	0.000
20	A	22	LYS	1	1.002	1.001	40.568	0.001	0.001	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.018	0.016	36.871	0.002	0.002	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.792	0.867	34.670	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	25	PHE	0	0.030	0.012	30.383	0.002	0.002	0.000	0.000	0.000	0.000
24	A	26	ILE	0	0.010	0.002	28.824	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.004	0.019	23.485	0.003	0.003	0.000	0.000	0.000	0.000
26	A	28	MET	0	-0.021	0.003	23.961	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.021	-0.006	18.821	0.002	0.002	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.030	-0.005	18.128	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.036	-0.006	11.200	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.028	-0.011	13.174	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.878	-0.922	8.817	0.575	0.575	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.086	0.034	9.833	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.011	-0.023	10.699	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.953	-0.968	13.339	0.151	0.151	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.075	0.048	13.987	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.016	0.004	14.492	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.876	0.931	16.323	-0.130	-0.130	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.044	0.019	18.661	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	41	PHE	0	0.001	0.001	18.468	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.023	-0.024	20.454	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.961	-0.977	23.035	0.056	0.056	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.025	0.016	24.842	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.024	0.007	24.627	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.809	0.892	24.959	-0.056	-0.056	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.009	0.007	29.114	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.898	-0.938	29.608	0.040	0.040	0.000	0.000	0.000	0.000
47	A	49	HIS	0	-0.066	-0.017	30.406	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.041	0.031	32.918	0.000	0.000	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.935	-0.978	35.040	0.022	0.022	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.071	-0.017	33.018	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.832	0.893	33.986	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	54	HIS	0	-0.025	-0.002	30.225	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	55	HIS	1	0.856	0.937	27.194	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	56	CYS	0	-0.050	-0.005	25.231	0.004	0.004	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.040	0.019	19.175	0.003	0.003	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.005	-0.024	17.859	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	59	TRP	0	0.000	0.020	12.083	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.085	0.042	8.826	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.056	-0.037	7.816	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.102	-0.045	6.483	0.101	0.101	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.023	0.210	2.197	0.219	-0.771	4.217	-0.813	-2.413	0.000
62	A	64	PRO	0	0.005	-0.125	2.631	-2.249	-0.901	0.773	-0.470	-1.651	-0.015
63	A	65	ASP	-1	-0.790	-0.950	5.963	0.055	0.055	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.897	-0.928	2.582	-2.924	-2.247	0.481	-0.446	-0.711	-0.002
65	A	67	SER	0	-0.028	-0.043	2.351	-1.162	-0.104	0.684	-0.477	-1.264	0.000
66	A	68	GLN	0	0.031	0.000	4.089	-0.226	-0.029	0.003	-0.055	-0.146	0.000
67	A	69	GLN	0	-0.026	-0.013	4.957	-0.161	-0.161	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.021	-0.008	9.097	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.004	0.013	12.044	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	72	PHE	0	-0.012	-0.027	15.571	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.010	-0.010	19.178	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.741	-0.894	22.811	0.003	0.003	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.798	-0.882	26.338	0.033	0.033	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.075	0.039	28.233	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.786	-0.835	29.309	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	PRO	0	-0.035	-0.029	30.089	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.039	0.010	28.020	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.031	-0.008	24.998	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.050	-0.030	26.056	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.022	0.000	26.326	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.017	0.015	22.585	0.004	0.004	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.942	0.969	19.084	0.030	0.030	0.000	0.000	0.000	0.000
83	A	85	PRO	0	-0.020	-0.007	20.149	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	86	MET	0	-0.013	-0.001	20.862	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.038	0.028	13.965	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.002	-0.008	16.325	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	89	GLN	0	-0.024	0.013	17.620	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.017	0.018	14.229	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	91	MET	0	0.006	-0.005	10.794	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	GLY	0	-0.028	-0.005	13.660	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.141	-0.086	14.674	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.050	0.041	11.301	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.075	-0.037	11.386	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.035	0.003	7.740	0.016	0.016	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.769	-0.876	7.326	0.472	0.472	0.000	0.000	0.000	0.000
96	A	98	ILE	0	0.027	0.016	9.838	-0.038	-0.038	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.009	-0.032	13.372	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.052	-0.024	16.149	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.007	-0.014	19.592	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.037	0.001	23.047	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.018	0.007	26.187	0.003	0.003	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.782	0.865	29.396	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	105	TYR	0	0.053	0.008	32.459	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.075	-0.045	36.023	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.125	0.057	38.303	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	GLY	0	-0.061	-0.026	41.048	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	ILE	0	-0.069	-0.035	41.891	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.033	0.026	39.557	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.039	-0.036	35.258	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.042	0.015	36.973	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	THR	0	0.037	0.029	32.017	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.043	0.012	32.179	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	GLY	0	-0.025	-0.027	32.154	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	LEU	0	0.024	0.018	31.128	0.001	0.001	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.057	0.044	26.830	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.872	0.920	27.874	0.032	0.032	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.031	0.023	29.716	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	TYR	0	-0.030	-0.047	25.750	0.004	0.004	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.028	0.014	23.764	0.002	0.002	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.011	-0.012	24.270	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.059	0.038	26.560	0.000	0.000	0.000	0.000	0.000	0.000
122	A	124	VAL	0	0.030	0.002	19.560	0.002	0.002	0.000	0.000	0.000	0.000
123	A	125	ASN	0	-0.035	-0.020	22.217	0.002	0.002	0.000	0.000	0.000	0.000
124	A	126	GLN	0	0.024	0.000	23.637	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.020	0.010	22.678	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	LEU	0	0.023	0.021	17.453	0.003	0.003	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.821	0.922	21.254	0.033	0.033	0.000	0.000	0.000	0.000
128	A	130	GLN	0	-0.067	-0.045	23.721	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.015	0.016	16.254	0.008	0.008	0.000	0.000	0.000	0.000
130	A	132	THR	0	0.012	0.018	20.244	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.040	-0.030	15.115	0.008	0.008	0.000	0.000	0.000	0.000
132	A	134	GLN	0	0.019	0.000	14.330	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.869	0.935	10.150	0.148	0.148	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.844	0.916	7.688	-0.516	-0.516	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.007	-0.017	8.397	0.009	0.009	0.000	0.000	0.000	0.000
136	A	138	PRO	0	-0.006	0.025	4.722	-0.157	-0.069	-0.001	-0.003	-0.085	0.000
137	A	139	LEU	0	-0.012	-0.012	7.522	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.019	0.003	7.918	0.118	0.118	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.809	-0.903	8.749	0.469	0.469	0.000	0.000	0.000	0.000
140	A	142	TYR	0	-0.022	-0.030	11.175	0.018	0.018	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.012	-0.015	14.266	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.012	-0.004	17.197	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	145	GLN	0	0.023	0.020	20.858	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	146	CYS	0	-0.027	-0.004	24.121	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.861	-0.932	27.037	0.073	0.073	0.000	0.000	0.000	0.000
146	A	148	TYR	0	0.015	-0.030	29.987	0.005	0.005	0.000	0.000	0.000	0.000
147	A	149	HIS	0	-0.075	-0.030	31.369	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	GLN	0	0.012	0.003	29.222	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.056	0.032	25.285	0.005	0.005	0.000	0.000	0.000	0.000
150	A	152	THR	0	0.044	0.025	27.186	0.004	0.004	0.000	0.000	0.000	0.000
151	A	153	GLY	0	-0.017	-0.004	28.033	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	ILE	0	0.034	0.002	23.050	0.002	0.002	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.943	-0.972	23.278	0.139	0.139	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.011	-0.007	23.621	0.006	0.006	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.019	-0.017	24.513	0.002	0.002	0.000	0.000	0.000	0.000
156	A	158	LEU	0	0.009	0.010	17.718	0.004	0.004	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.035	0.037	20.305	0.011	0.011	0.000	0.000	0.000	0.000
158	A	160	GLN	0	-0.091	-0.047	22.070	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	161	CYS	0	-0.109	-0.050	19.861	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.862	-0.921	17.340	0.169	0.169	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.039	0.002	16.291	0.031	0.031	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.860	0.922	14.964	-0.275	-0.275	0.000	0.000	0.000	0.000
163	A	165	ILE	0	0.076	0.034	15.949	0.028	0.028	0.000	0.000	0.000	0.000
164	A	166	ILE	0	-0.066	-0.029	12.491	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	167	ASN	0	-0.015	-0.011	15.890	0.015	0.015	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.020	-0.018	18.410	0.006	0.006	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.860	-0.913	21.869	0.130	0.130	0.000	0.000	0.000	0.000
168	A	170	TYR	0	-0.030	-0.016	23.947	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	GLN	0	0.015	0.009	24.199	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.038	-0.010	29.208	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	173	PHE	0	-0.020	-0.011	28.259	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.029	-0.014	24.654	0.003	0.003	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.010	0.003	20.465	0.001	0.001	0.000	0.000	0.000	0.000
174	A	176	LEU	0	0.027	0.015	20.249	0.005	0.005	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.915	0.960	10.277	-0.451	-0.451	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.057	-0.050	15.987	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.052	0.033	11.402	0.042	0.042	0.000	0.000	0.000	0.000
178	A	180	LEU	0	0.011	0.011	12.953	-0.045	-0.045	0.000	0.000	0.000	0.000
179	A	181	PRO	0	0.024	0.018	12.694	0.048	0.048	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.029	0.017	11.196	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	183	ALA	0	-0.047	-0.022	13.277	-0.040	-0.040	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.875	0.924	16.321	-0.154	-0.154	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.072	0.055	16.056	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.012	0.010	18.148	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.826	-0.913	21.204	0.106	0.106	0.000	0.000	0.000	0.000
186	A	188	PHE	0	0.055	0.012	19.718	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	189	SER	0	0.001	-0.006	20.870	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	190	ALA	0	-0.017	0.001	23.309	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.856	0.933	24.716	-0.114	-0.114	0.000	0.000	0.000	0.000
190	A	192	LEU	0	0.007	-0.003	22.823	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	193	ALA	0	-0.024	-0.002	26.374	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.883	-0.950	28.782	0.060	0.060	0.000	0.000	0.000	0.000
193	A	195	PHE	0	-0.097	-0.040	28.506	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.032	-0.026	29.165	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.898	0.951	31.697	-0.059	-0.059	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.003	-0.004	29.802	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.078	-0.027	29.917	0.001	0.001	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.001	0.006	25.767	0.002	0.002	0.000	0.000	0.000	0.000
199	A	201	GLN	0	-0.023	-0.022	22.961	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.028	-0.005	18.040	0.005	0.005	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.001	-0.004	17.987	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	204	ALA	0	0.000	0.000	13.014	0.026	0.026	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.039	-0.016	8.202	-0.046	-0.046	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.943	-0.972	11.590	0.226	0.226	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.989	-0.989	11.547	0.178	0.178	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.997	-0.988	7.520	0.449	0.449	0.000	0.000	0.000	0.000

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