FMO DATABASE

FMODB ID: 52KKZ

Calculation Name: 3V8B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V8B

Chain ID: A

ChEMBL ID:

UniProt ID: Q92U42

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	257
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3075549.984915
FMO2-HF: Nuclear repulsion	2982164.077228
FMO2-HF: Total energy	-93385.907687
FMO2-MP2: Total energy	-93664.49634

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:PRO)

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

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.
-2.795	-0.137	0.004	-0.992	-1.668	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / 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	6	PRO	0	-0.022	0.004	3.741	-0.428	1.588	-0.004	-0.851	-1.161	0.002
4	A	7	VAL	0	0.017	0.007	5.182	0.139	0.183	-0.001	-0.004	-0.038	0.000
5	A	8	ALA	0	0.031	0.019	8.217	0.073	0.073	0.000	0.000	0.000	0.000
6	A	9	LEU	0	-0.019	-0.001	11.599	0.042	0.042	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.002	0.018	14.984	0.009	0.009	0.000	0.000	0.000	0.000
8	A	11	THR	0	0.032	0.018	17.855	0.017	0.017	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.052	0.015	21.324	0.000	0.000	0.000	0.000	0.000	0.000
10	A	13	ALA	0	-0.046	-0.018	20.376	0.002	0.002	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.031	0.022	22.405	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	15	SER	0	0.047	0.005	25.701	0.003	0.003	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.030	0.025	25.940	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.058	0.012	23.329	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.050	0.039	21.787	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	19	ARG	1	0.865	0.931	20.847	0.163	0.163	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.044	0.019	21.257	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	21	THR	0	-0.021	-0.037	17.452	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.007	-0.003	16.727	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.023	0.017	16.304	-0.059	-0.059	0.000	0.000	0.000	0.000
21	A	24	ALA	0	-0.016	-0.004	16.959	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.039	-0.046	12.960	-0.041	-0.041	0.000	0.000	0.000	0.000
23	A	26	ALA	0	-0.002	-0.003	12.328	-0.118	-0.118	0.000	0.000	0.000	0.000
24	A	27	ALA	0	-0.010	0.006	12.843	-0.063	-0.063	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.865	-0.894	10.187	-0.505	-0.505	0.000	0.000	0.000	0.000
26	A	29	GLY	0	-0.035	-0.016	8.946	-0.220	-0.220	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.083	-0.035	7.870	-0.484	-0.484	0.000	0.000	0.000	0.000
28	A	31	THR	0	0.019	0.009	8.179	0.156	0.156	0.000	0.000	0.000	0.000
29	A	32	VAL	0	-0.025	-0.021	9.872	0.013	0.013	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.027	0.011	13.136	0.057	0.057	0.000	0.000	0.000	0.000
31	A	34	ALA	0	-0.003	0.004	15.376	0.005	0.005	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.030	0.011	18.589	0.021	0.021	0.000	0.000	0.000	0.000
33	A	36	GLY	0	0.004	-0.016	21.182	0.000	0.000	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.877	0.930	24.952	0.107	0.107	0.000	0.000	0.000	0.000
35	A	38	THR	0	-0.051	-0.048	28.427	0.008	0.008	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.850	0.925	26.140	0.107	0.107	0.000	0.000	0.000	0.000
37	A	40	THR	0	0.061	0.018	26.276	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.905	-0.909	27.148	-0.141	-0.141	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.042	-0.036	22.132	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.897	-0.963	22.284	-0.151	-0.151	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.923	-0.952	23.382	-0.152	-0.152	0.000	0.000	0.000	0.000
42	A	45	VAL	0	-0.018	-0.008	20.276	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.056	-0.036	18.835	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.927	-0.979	19.388	-0.197	-0.197	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.876	-0.903	21.737	-0.201	-0.201	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.030	-0.001	15.213	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	50	VAL	0	-0.032	-0.034	16.581	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	51	GLY	0	-0.039	-0.017	18.162	0.022	0.022	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.051	0.037	18.389	0.022	0.022	0.000	0.000	0.000	0.000
50	A	53	GLY	0	-0.095	-0.052	15.508	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	54	GLY	0	0.007	0.012	13.117	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	55	GLN	0	-0.036	-0.023	10.204	0.037	0.037	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.035	0.022	12.783	-0.066	-0.066	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.042	-0.025	15.077	0.033	0.033	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.028	0.036	17.308	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.039	-0.025	16.944	0.012	0.012	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.779	-0.887	21.351	-0.117	-0.117	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.016	-0.030	24.152	0.004	0.004	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.818	-0.865	26.076	-0.106	-0.106	0.000	0.000	0.000	0.000
60	A	63	VAL	0	0.045	-0.006	24.601	0.002	0.002	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.038	-0.027	26.984	0.003	0.003	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.801	-0.906	29.136	-0.085	-0.085	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.853	-0.915	27.392	-0.093	-0.093	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.022	-0.008	26.483	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	68	GLN	0	0.021	-0.007	26.171	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	69	MET	0	0.006	0.035	21.931	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.834	0.896	21.933	0.085	0.085	0.000	0.000	0.000	0.000
68	A	71	ASN	0	-0.021	-0.018	21.362	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.063	0.049	20.844	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.000	-0.007	16.697	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.883	0.929	16.630	0.104	0.104	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.876	-0.940	17.028	-0.152	-0.152	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.015	0.012	12.757	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.028	-0.017	12.229	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.079	-0.030	12.704	0.011	0.011	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.867	0.947	13.326	0.266	0.266	0.000	0.000	0.000	0.000
77	A	80	PHE	0	0.006	-0.022	8.694	0.001	0.001	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.003	0.016	8.368	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	82	HIS	0	-0.076	-0.042	4.544	0.018	0.205	-0.001	-0.014	-0.171	0.000
80	A	83	LEU	0	-0.021	-0.020	9.036	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.783	-0.867	5.714	-1.228	-1.228	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.001	-0.008	8.942	0.066	0.066	0.000	0.000	0.000	0.000
83	A	86	VAL	0	0.013	0.005	11.630	0.024	0.024	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.013	0.006	15.331	0.019	0.019	0.000	0.000	0.000	0.000
85	A	88	ALA	0	-0.016	-0.008	18.134	0.011	0.011	0.000	0.000	0.000	0.000
86	A	89	ASN	0	-0.027	-0.048	21.335	0.018	0.018	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.032	0.011	23.695	0.011	0.011	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.004	-0.001	26.043	0.003	0.003	0.000	0.000	0.000	0.000
89	A	92	ILE	0	-0.034	-0.019	29.593	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	93	ASN	0	0.051	0.007	33.098	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.019	0.019	36.110	0.003	0.003	0.000	0.000	0.000	0.000
92	A	95	VAL	0	-0.022	-0.004	38.422	0.000	0.000	0.000	0.000	0.000	0.000
93	A	96	TRP	0	-0.076	-0.028	37.629	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.058	0.013	43.657	0.001	0.001	0.000	0.000	0.000	0.000
95	A	98	PRO	0	0.042	0.031	47.062	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.024	-0.012	46.093	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.896	-0.954	48.747	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.835	-0.924	50.400	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.044	-0.005	43.136	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	103	LYS	1	0.853	0.915	47.073	0.047	0.047	0.000	0.000	0.000	0.000
101	A	104	PRO	0	0.026	0.006	45.321	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	105	PHE	0	0.062	0.026	43.262	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.721	-0.823	41.843	-0.058	-0.058	0.000	0.000	0.000	0.000
104	A	107	TRP	0	-0.013	-0.014	40.583	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.888	-0.965	39.494	-0.062	-0.062	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.939	-0.960	37.071	-0.080	-0.080	0.000	0.000	0.000	0.000
107	A	110	THR	0	0.014	0.004	35.716	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	111	ILE	0	0.017	0.012	34.400	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.038	0.001	33.366	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.012	-0.005	30.405	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	114	ASN	0	-0.003	-0.006	29.771	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	115	LEU	0	0.001	0.006	29.489	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.862	0.933	29.498	0.082	0.082	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.070	0.040	27.661	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.013	0.003	24.931	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	119	PHE	0	-0.005	-0.010	24.621	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.022	-0.001	24.932	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	121	THR	0	0.021	-0.012	20.406	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.018	0.001	20.119	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	123	HIS	0	-0.023	-0.010	20.547	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	124	LEU	0	-0.025	-0.012	20.673	0.006	0.006	0.000	0.000	0.000	0.000
122	A	125	THR	0	-0.001	-0.017	16.151	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	126	VAL	0	0.030	0.014	15.902	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	127	PRO	0	-0.043	-0.013	16.260	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	128	TYR	0	0.022	0.010	12.873	0.020	0.020	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.049	0.035	11.629	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.796	0.901	11.821	0.115	0.115	0.000	0.000	0.000	0.000
128	A	131	GLN	0	-0.063	-0.013	12.219	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	132	ARG	1	0.789	0.882	3.596	0.456	0.867	0.010	-0.123	-0.298	-0.001
130	A	133	GLY	0	-0.041	-0.019	8.042	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.006	-0.001	10.533	0.038	0.038	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.001	0.004	9.767	-0.067	-0.067	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.064	-0.022	10.757	0.071	0.071	0.000	0.000	0.000	0.000
134	A	137	ILE	0	0.014	0.001	13.080	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.010	-0.018	16.343	0.019	0.019	0.000	0.000	0.000	0.000
136	A	139	VAL	0	-0.022	0.004	19.097	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	140	VAL	0	0.018	0.020	22.394	0.007	0.007	0.000	0.000	0.000	0.000
138	A	141	SER	0	-0.018	-0.027	24.693	0.010	0.010	0.000	0.000	0.000	0.000
139	A	142	SER	0	0.041	0.002	28.119	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	143	ILE	0	0.058	0.034	30.920	0.002	0.002	0.000	0.000	0.000	0.000
141	A	144	ASN	0	-0.016	0.029	33.595	0.011	0.011	0.000	0.000	0.000	0.000
142	A	145	GLY	0	0.000	0.012	34.262	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.057	-0.034	31.098	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.853	0.914	33.156	0.087	0.087	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.021	-0.024	36.832	0.003	0.003	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.015	-0.023	38.072	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	150	THR	0	0.000	-0.005	41.406	0.001	0.001	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.040	-0.022	39.195	0.002	0.002	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.032	0.023	42.262	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.096	0.052	44.557	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.001	0.001	39.751	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	155	THR	0	-0.031	-0.016	39.920	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.061	0.034	39.489	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	157	TYR	0	0.014	0.017	32.713	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	158	THR	0	0.053	0.014	35.381	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	159	ALA	0	-0.022	-0.002	35.834	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	160	THR	0	-0.069	-0.046	32.754	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.889	0.956	28.773	0.122	0.122	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.037	0.015	31.028	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.009	0.008	32.187	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	GLN	0	0.008	0.007	27.043	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	VAL	0	0.026	0.003	27.042	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	166	ALA	0	-0.013	0.011	28.203	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	ILE	0	-0.009	-0.017	25.167	0.001	0.001	0.000	0.000	0.000	0.000
165	A	168	VAL	0	0.007	0.012	22.740	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	169	GLN	0	-0.018	-0.010	23.816	0.002	0.002	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.030	-0.015	25.868	0.004	0.004	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.001	-0.012	22.060	0.003	0.003	0.000	0.000	0.000	0.000
169	A	172	ALA	0	-0.007	0.020	21.081	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.036	-0.010	21.666	0.004	0.004	0.000	0.000	0.000	0.000
171	A	174	GLU	-1	-0.915	-0.958	22.626	-0.094	-0.094	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.020	-0.023	18.398	0.005	0.005	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.084	0.053	18.032	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.920	0.961	18.078	0.054	0.054	0.000	0.000	0.000	0.000
175	A	178	HIS	0	-0.068	-0.040	16.272	0.018	0.018	0.000	0.000	0.000	0.000
176	A	179	HIS	0	0.013	0.009	12.998	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.004	0.001	13.034	-0.042	-0.042	0.000	0.000	0.000	0.000
178	A	181	ARG	1	0.799	0.911	12.377	0.332	0.332	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.023	0.004	16.366	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	183	ASN	0	-0.008	-0.008	18.073	0.044	0.044	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.021	0.021	20.972	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	185	VAL	0	0.012	0.007	21.797	0.006	0.006	0.000	0.000	0.000	0.000
183	A	186	CYS	0	-0.047	-0.020	24.547	0.001	0.001	0.000	0.000	0.000	0.000
184	A	187	PRO	0	0.041	0.024	27.015	0.007	0.007	0.000	0.000	0.000	0.000
185	A	188	GLY	0	-0.002	-0.027	29.483	0.006	0.006	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.041	-0.024	32.563	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	190	ILE	0	-0.023	-0.017	28.820	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.786	-0.833	30.181	-0.130	-0.130	0.000	0.000	0.000	0.000
189	A	192	THR	0	-0.039	-0.015	33.643	0.005	0.005	0.000	0.000	0.000	0.000
190	A	193	ASN	0	-0.047	-0.042	36.422	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	194	ILE	0	-0.062	-0.052	36.781	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	195	SER	0	-0.002	-0.011	38.755	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.843	-0.889	39.493	-0.071	-0.071	0.000	0.000	0.000	0.000
194	A	197	ASN	0	-0.017	-0.030	39.338	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	198	THR	0	0.010	0.007	41.062	0.003	0.003	0.000	0.000	0.000	0.000
196	A	199	LYS	1	0.860	0.939	39.281	0.077	0.077	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.037	0.000	43.430	0.001	0.001	0.000	0.000	0.000	0.000
198	A	201	ARG	1	0.754	0.837	44.937	0.054	0.054	0.000	0.000	0.000	0.000
199	A	202	HIS	0	0.013	-0.004	48.430	0.000	0.000	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.849	-0.942	46.660	-0.055	-0.055	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.969	-0.990	49.581	-0.040	-0.040	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.938	-0.958	52.877	-0.037	-0.037	0.000	0.000	0.000	0.000
203	A	206	THR	0	-0.084	-0.046	48.149	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	207	ALA	0	-0.046	-0.007	48.410	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	208	ILE	0	0.002	0.008	48.998	0.002	0.002	0.000	0.000	0.000	0.000
206	A	209	PRO	0	-0.006	-0.012	49.939	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	210	VAL	0	-0.033	-0.028	47.238	0.001	0.001	0.000	0.000	0.000	0.000
208	A	211	GLU	-1	-0.889	-0.937	50.070	-0.045	-0.045	0.000	0.000	0.000	0.000
209	A	212	TRP	0	-0.006	-0.012	45.327	0.000	0.000	0.000	0.000	0.000	0.000
210	A	213	PRO	0	0.009	0.003	48.126	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	214	LYS	1	0.911	0.946	46.795	0.043	0.043	0.000	0.000	0.000	0.000
212	A	215	GLY	0	0.058	0.051	44.121	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	216	GLN	0	0.040	0.015	39.773	0.001	0.001	0.000	0.000	0.000	0.000
214	A	217	VAL	0	-0.019	-0.015	35.992	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	218	PRO	0	0.022	0.004	38.685	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	219	ILE	0	-0.044	0.003	33.551	0.002	0.002	0.000	0.000	0.000	0.000
217	A	220	THR	0	-0.003	-0.020	34.458	0.000	0.000	0.000	0.000	0.000	0.000
218	A	221	ASP	-1	-0.945	-0.959	37.401	-0.059	-0.059	0.000	0.000	0.000	0.000
219	A	222	GLY	0	-0.078	-0.050	40.380	0.002	0.002	0.000	0.000	0.000	0.000
220	A	223	GLN	0	0.005	0.012	37.436	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	224	PRO	0	0.010	0.028	34.933	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	225	GLY	0	0.012	0.006	31.482	0.000	0.000	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.849	0.893	28.246	0.119	0.119	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.003	-0.030	25.997	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	228	GLU	-1	-0.901	-0.966	23.675	-0.187	-0.187	0.000	0.000	0.000	0.000
226	A	229	ASP	-1	-0.847	-0.906	23.310	-0.149	-0.149	0.000	0.000	0.000	0.000
227	A	230	VAL	0	-0.015	-0.021	23.531	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	231	ALA	0	-0.008	0.009	20.308	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	232	GLU	-1	-0.810	-0.885	19.107	-0.313	-0.313	0.000	0.000	0.000	0.000
230	A	233	LEU	0	-0.041	-0.005	19.293	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	234	ILE	0	-0.002	-0.018	17.154	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	235	ARG	1	0.774	0.832	14.174	0.357	0.357	0.000	0.000	0.000	0.000
233	A	236	PHE	0	-0.050	-0.026	14.522	-0.049	-0.049	0.000	0.000	0.000	0.000
234	A	237	LEU	0	0.004	0.001	15.413	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	238	VAL	0	-0.002	0.011	12.296	0.012	0.012	0.000	0.000	0.000	0.000
236	A	239	SER	0	-0.028	-0.006	10.558	-0.080	-0.080	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.792	-0.905	9.041	-0.147	-0.147	0.000	0.000	0.000	0.000
238	A	241	ARG	1	0.825	0.904	11.129	0.484	0.484	0.000	0.000	0.000	0.000
239	A	242	ALA	0	0.003	0.006	14.060	0.045	0.045	0.000	0.000	0.000	0.000
240	A	243	ARG	1	0.875	0.942	13.203	0.118	0.118	0.000	0.000	0.000	0.000
241	A	244	HIS	0	-0.012	-0.012	14.520	0.009	0.009	0.000	0.000	0.000	0.000
242	A	245	VAL	0	-0.008	0.010	17.690	0.014	0.014	0.000	0.000	0.000	0.000
243	A	246	THR	0	0.035	0.002	17.921	-0.034	-0.034	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.035	0.017	20.053	0.017	0.017	0.000	0.000	0.000	0.000
245	A	248	SER	0	-0.043	-0.023	22.644	0.016	0.016	0.000	0.000	0.000	0.000
246	A	249	PRO	0	-0.004	0.000	23.853	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	250	VAL	0	0.012	0.011	23.198	0.003	0.003	0.000	0.000	0.000	0.000
248	A	251	TRP	0	-0.037	-0.027	26.295	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	252	ILE	0	0.023	0.019	25.709	0.002	0.002	0.000	0.000	0.000	0.000
250	A	253	ASP	-1	-0.748	-0.885	28.920	-0.091	-0.091	0.000	0.000	0.000	0.000
251	A	254	GLY	0	0.058	0.025	32.100	0.006	0.006	0.000	0.000	0.000	0.000
252	A	255	GLY	0	0.008	0.002	34.034	0.006	0.006	0.000	0.000	0.000	0.000
253	A	256	GLN	0	0.021	0.005	36.158	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.026	0.020	35.830	0.004	0.004	0.000	0.000	0.000	0.000
255	A	258	LEU	0	-0.061	-0.032	36.557	0.003	0.003	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.068	-0.014	39.083	0.004	0.004	0.000	0.000	0.000	0.000
257	A	260	ARG	1	0.913	0.967	39.824	0.065	0.065	0.000	0.000	0.000	0.000

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