FMO DATABASE

FMODB ID: 5N9KZ

Calculation Name: 2ESN-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ESN

Chain ID: C

ChEMBL ID:

UniProt ID: Q9I641

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	304
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3982530.398977
FMO2-HF: Nuclear repulsion	3867035.999901
FMO2-HF: Total energy	-115494.399076
FMO2-MP2: Total energy	-115839.777658

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(C:2:HIS)

Summations of interaction energy for fragment #1(C:2:HIS)

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.
-26.293	-25.025	14.592	-5.815	-10.046	0.051

Interaction energy analysis for fragmet #1(C:2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.134 / q_NPA : 0.067

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	C	4	LEU	0	-0.022	-0.009	1.988	-13.985	-15.305	13.121	-5.159	-6.642	0.045
4	C	5	LEU	0	0.034	0.016	2.417	-7.363	-5.127	1.471	-0.595	-3.112	0.006
5	C	6	ARG	1	0.906	0.965	4.093	-2.232	-1.880	0.000	-0.061	-0.292	0.000
6	C	7	ARG	1	0.928	0.962	5.468	-2.588	-2.588	0.000	0.000	0.000	0.000
7	C	8	LEU	0	0.021	0.015	7.468	-0.448	-0.448	0.000	0.000	0.000	0.000
8	C	9	ASP	-1	-0.762	-0.860	9.162	0.306	0.306	0.000	0.000	0.000	0.000
9	C	10	LEU	0	0.043	0.007	6.748	-0.091	-0.091	0.000	0.000	0.000	0.000
10	C	11	ASN	0	-0.001	-0.001	10.825	-0.137	-0.137	0.000	0.000	0.000	0.000
11	C	12	LEU	0	-0.042	-0.021	13.384	-0.073	-0.073	0.000	0.000	0.000	0.000
12	C	13	LEU	0	0.015	0.004	8.917	-0.082	-0.082	0.000	0.000	0.000	0.000
13	C	14	LEU	0	0.046	0.029	13.500	-0.080	-0.080	0.000	0.000	0.000	0.000
14	C	15	VAL	0	-0.017	-0.010	17.016	-0.033	-0.033	0.000	0.000	0.000	0.000
15	C	16	PHE	0	0.004	0.000	13.942	-0.032	-0.032	0.000	0.000	0.000	0.000
16	C	17	ASP	-1	-0.811	-0.889	16.572	-0.220	-0.220	0.000	0.000	0.000	0.000
17	C	18	ALA	0	0.028	0.021	18.018	-0.014	-0.014	0.000	0.000	0.000	0.000
18	C	19	LEU	0	-0.054	-0.032	19.655	0.001	0.001	0.000	0.000	0.000	0.000
19	C	20	TYR	0	-0.076	-0.074	17.526	0.013	0.013	0.000	0.000	0.000	0.000
20	C	21	ARG	1	0.766	0.837	19.964	0.134	0.134	0.000	0.000	0.000	0.000
21	C	22	HIS	1	0.777	0.875	22.660	0.114	0.114	0.000	0.000	0.000	0.000
22	C	23	ARG	0	0.090	0.098	20.952	0.035	0.035	0.000	0.000	0.000	0.000
23	C	24	ASN	0	0.019	0.003	24.801	0.018	0.018	0.000	0.000	0.000	0.000
24	C	25	VAL	0	0.055	0.019	23.950	0.004	0.004	0.000	0.000	0.000	0.000
25	C	26	GLY	0	0.001	0.018	26.105	0.013	0.013	0.000	0.000	0.000	0.000
26	C	27	THR	0	0.013	-0.012	29.069	0.006	0.006	0.000	0.000	0.000	0.000
27	C	28	ALA	0	0.002	0.019	23.737	0.003	0.003	0.000	0.000	0.000	0.000
28	C	29	ALA	0	-0.003	-0.012	25.115	0.011	0.011	0.000	0.000	0.000	0.000
29	C	30	SER	0	-0.037	-0.009	26.346	0.009	0.009	0.000	0.000	0.000	0.000
30	C	31	GLU	-1	-0.802	-0.873	24.271	-0.083	-0.083	0.000	0.000	0.000	0.000
31	C	32	LEU	0	-0.040	-0.016	20.691	0.006	0.006	0.000	0.000	0.000	0.000
32	C	33	ALA	0	-0.002	0.011	24.512	0.015	0.015	0.000	0.000	0.000	0.000
33	C	34	ILE	0	-0.005	0.007	22.946	0.011	0.011	0.000	0.000	0.000	0.000
34	C	35	SER	0	0.038	0.010	27.195	-0.011	-0.011	0.000	0.000	0.000	0.000
35	C	36	ALA	0	0.056	0.005	27.316	0.002	0.002	0.000	0.000	0.000	0.000
36	C	37	SER	0	-0.020	0.001	26.988	-0.003	-0.003	0.000	0.000	0.000	0.000
37	C	38	ALA	0	0.054	0.025	25.009	0.004	0.004	0.000	0.000	0.000	0.000
38	C	39	PHE	0	0.052	0.023	22.279	0.014	0.014	0.000	0.000	0.000	0.000
39	C	40	SER	0	-0.018	-0.007	22.081	-0.008	-0.008	0.000	0.000	0.000	0.000
40	C	41	HIS	0	0.013	0.002	22.089	0.016	0.016	0.000	0.000	0.000	0.000
41	C	42	ALA	0	0.005	0.001	19.234	0.019	0.019	0.000	0.000	0.000	0.000
42	C	43	LEU	0	0.017	0.003	17.713	0.017	0.017	0.000	0.000	0.000	0.000
43	C	44	GLY	0	-0.005	0.001	17.559	-0.021	-0.021	0.000	0.000	0.000	0.000
44	C	45	ARG	1	0.885	0.918	16.022	-0.285	-0.285	0.000	0.000	0.000	0.000
45	C	46	LEU	0	-0.049	-0.014	12.476	0.065	0.065	0.000	0.000	0.000	0.000
46	C	47	ARG	1	0.858	0.912	12.636	0.124	0.124	0.000	0.000	0.000	0.000
47	C	48	GLN	0	-0.005	-0.008	13.234	-0.019	-0.019	0.000	0.000	0.000	0.000
48	C	49	GLY	0	-0.042	-0.012	10.707	0.056	0.056	0.000	0.000	0.000	0.000
49	C	50	LEU	0	-0.081	-0.058	7.454	0.222	0.222	0.000	0.000	0.000	0.000
50	C	51	ASP	-1	-0.874	-0.907	9.537	-0.698	-0.698	0.000	0.000	0.000	0.000
51	C	52	ASP	-1	-0.730	-0.832	11.776	-0.733	-0.733	0.000	0.000	0.000	0.000
52	C	53	GLU	-1	-0.837	-0.929	14.042	-0.258	-0.258	0.000	0.000	0.000	0.000
53	C	54	LEU	0	-0.074	-0.002	12.100	0.059	0.059	0.000	0.000	0.000	0.000
54	C	55	PHE	0	-0.008	-0.029	16.233	-0.028	-0.028	0.000	0.000	0.000	0.000
55	C	56	LEU	0	0.017	0.019	19.958	0.042	0.042	0.000	0.000	0.000	0.000
56	C	57	ARG	1	0.862	0.912	23.123	0.108	0.108	0.000	0.000	0.000	0.000
57	C	58	GLN	0	0.011	0.006	26.408	0.005	0.005	0.000	0.000	0.000	0.000
58	C	59	GLY	0	0.046	0.032	28.894	0.001	0.001	0.000	0.000	0.000	0.000
59	C	60	ASN	0	0.027	0.004	31.358	0.006	0.006	0.000	0.000	0.000	0.000
60	C	61	ARG	1	0.820	0.880	24.345	0.238	0.238	0.000	0.000	0.000	0.000
61	C	62	MET	0	-0.067	-0.017	23.351	0.014	0.014	0.000	0.000	0.000	0.000
62	C	63	GLN	0	0.054	0.032	22.162	0.021	0.021	0.000	0.000	0.000	0.000
63	C	64	PRO	0	0.027	0.009	17.832	0.008	0.008	0.000	0.000	0.000	0.000
64	C	65	THR	0	-0.019	-0.020	15.445	-0.014	-0.014	0.000	0.000	0.000	0.000
65	C	66	GLN	0	0.051	0.005	15.193	-0.004	-0.004	0.000	0.000	0.000	0.000
66	C	67	ARG	1	0.794	0.879	9.254	0.855	0.855	0.000	0.000	0.000	0.000
67	C	68	ALA	0	-0.004	0.002	11.384	-0.153	-0.153	0.000	0.000	0.000	0.000
68	C	69	GLU	-1	-0.832	-0.900	13.733	-0.523	-0.523	0.000	0.000	0.000	0.000
69	C	70	HIS	0	-0.029	-0.010	7.204	0.347	0.347	0.000	0.000	0.000	0.000
70	C	71	LEU	0	-0.037	-0.009	7.940	-0.111	-0.111	0.000	0.000	0.000	0.000
71	C	72	ALA	0	0.025	0.010	10.605	0.105	0.105	0.000	0.000	0.000	0.000
72	C	73	ALA	0	0.012	0.011	13.688	0.093	0.093	0.000	0.000	0.000	0.000
73	C	74	ALA	0	0.003	0.005	8.794	0.075	0.075	0.000	0.000	0.000	0.000
74	C	75	VAL	0	-0.006	-0.007	10.874	0.169	0.169	0.000	0.000	0.000	0.000
75	C	76	ALA	0	0.050	0.021	12.256	0.110	0.110	0.000	0.000	0.000	0.000
76	C	77	ALA	0	-0.057	-0.014	12.731	0.069	0.069	0.000	0.000	0.000	0.000
77	C	78	ALA	0	0.013	0.002	10.561	0.081	0.081	0.000	0.000	0.000	0.000
78	C	79	LEU	0	-0.001	-0.014	12.681	0.084	0.084	0.000	0.000	0.000	0.000
79	C	80	ARG	1	0.866	0.948	15.156	0.238	0.238	0.000	0.000	0.000	0.000
80	C	81	ALA	0	0.009	0.010	14.437	0.024	0.024	0.000	0.000	0.000	0.000
81	C	82	LEU	0	-0.031	-0.021	11.621	0.039	0.039	0.000	0.000	0.000	0.000
82	C	83	GLY	0	0.007	0.004	15.908	0.016	0.016	0.000	0.000	0.000	0.000
83	C	84	GLU	-1	-0.823	-0.911	19.353	-0.045	-0.045	0.000	0.000	0.000	0.000
84	C	85	GLY	0	0.045	0.027	19.216	0.008	0.008	0.000	0.000	0.000	0.000
85	C	86	LEU	0	-0.064	-0.038	17.870	0.014	0.014	0.000	0.000	0.000	0.000
86	C	87	GLU	-1	-0.893	-0.926	21.331	-0.010	-0.010	0.000	0.000	0.000	0.000
87	C	88	GLU	-1	-0.842	-0.897	23.354	0.029	0.029	0.000	0.000	0.000	0.000
88	C	89	TRP	0	-0.061	-0.009	21.396	0.009	0.009	0.000	0.000	0.000	0.000
89	C	90	ARG	1	0.897	0.929	24.591	-0.074	-0.074	0.000	0.000	0.000	0.000
90	C	91	PRO	0	0.024	0.020	28.246	-0.004	-0.004	0.000	0.000	0.000	0.000
91	C	92	PHE	0	0.012	0.012	30.585	0.002	0.002	0.000	0.000	0.000	0.000
92	C	93	VAL	0	0.020	-0.001	32.398	0.000	0.000	0.000	0.000	0.000	0.000
93	C	94	PRO	0	0.008	-0.002	34.488	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	95	GLY	0	0.033	0.016	36.263	-0.002	-0.002	0.000	0.000	0.000	0.000
95	C	96	GLN	0	-0.082	-0.047	33.478	0.005	0.005	0.000	0.000	0.000	0.000
96	C	97	SER	0	-0.032	0.009	31.166	0.002	0.002	0.000	0.000	0.000	0.000
97	C	98	GLN	0	0.028	0.001	28.864	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	99	ARG	1	0.745	0.843	26.555	0.021	0.021	0.000	0.000	0.000	0.000
99	C	100	THR	0	-0.023	-0.013	28.139	-0.003	-0.003	0.000	0.000	0.000	0.000
100	C	101	PHE	0	0.042	0.022	28.699	-0.004	-0.004	0.000	0.000	0.000	0.000
101	C	102	VAL	0	-0.039	-0.024	27.508	-0.004	-0.004	0.000	0.000	0.000	0.000
102	C	103	PHE	0	0.018	-0.003	30.742	0.002	0.002	0.000	0.000	0.000	0.000
103	C	104	ALA	0	0.034	0.017	32.268	-0.004	-0.004	0.000	0.000	0.000	0.000
104	C	105	ALA	0	-0.032	-0.025	33.866	0.008	0.008	0.000	0.000	0.000	0.000
105	C	106	THR	0	0.062	0.035	37.477	-0.004	-0.004	0.000	0.000	0.000	0.000
106	C	107	ASP	-1	-0.690	-0.826	40.619	-0.057	-0.057	0.000	0.000	0.000	0.000
107	C	108	TYR	0	0.024	0.001	43.217	0.004	0.004	0.000	0.000	0.000	0.000
108	C	109	THR	0	-0.016	-0.013	41.097	0.002	0.002	0.000	0.000	0.000	0.000
109	C	110	ALA	0	0.006	-0.004	40.736	0.003	0.003	0.000	0.000	0.000	0.000
110	C	111	PHE	0	-0.020	-0.022	42.224	0.003	0.003	0.000	0.000	0.000	0.000
111	C	112	ALA	0	-0.004	-0.004	45.806	0.003	0.003	0.000	0.000	0.000	0.000
112	C	113	LEU	0	0.015	0.015	39.962	0.003	0.003	0.000	0.000	0.000	0.000
113	C	114	LEU	0	-0.017	-0.015	39.143	0.003	0.003	0.000	0.000	0.000	0.000
114	C	115	PRO	0	-0.004	0.005	43.196	0.003	0.003	0.000	0.000	0.000	0.000
115	C	116	PRO	0	0.039	0.026	46.506	0.002	0.002	0.000	0.000	0.000	0.000
116	C	117	LEU	0	0.022	0.012	39.644	0.003	0.003	0.000	0.000	0.000	0.000
117	C	118	MET	0	-0.010	-0.017	38.573	0.003	0.003	0.000	0.000	0.000	0.000
118	C	119	ASN	0	-0.044	-0.005	42.898	0.003	0.003	0.000	0.000	0.000	0.000
119	C	120	ARG	1	0.874	0.923	43.601	0.013	0.013	0.000	0.000	0.000	0.000
120	C	121	LEU	0	0.012	-0.010	38.264	0.003	0.003	0.000	0.000	0.000	0.000
121	C	122	GLN	0	-0.024	-0.009	40.848	0.002	0.002	0.000	0.000	0.000	0.000
122	C	123	HIS	0	-0.024	-0.003	42.445	0.003	0.003	0.000	0.000	0.000	0.000
123	C	124	SER	0	-0.010	-0.017	41.449	0.002	0.002	0.000	0.000	0.000	0.000
124	C	125	ALA	0	-0.073	-0.041	37.115	0.003	0.003	0.000	0.000	0.000	0.000
125	C	126	PRO	0	0.032	0.020	37.596	-0.002	-0.002	0.000	0.000	0.000	0.000
126	C	127	GLY	0	-0.010	0.018	34.556	-0.002	-0.002	0.000	0.000	0.000	0.000
127	C	128	VAL	0	-0.046	-0.018	33.233	-0.003	-0.003	0.000	0.000	0.000	0.000
128	C	129	ARG	1	0.888	0.941	29.473	0.038	0.038	0.000	0.000	0.000	0.000
129	C	130	LEU	0	0.023	0.004	33.086	0.000	0.000	0.000	0.000	0.000	0.000
130	C	131	ARG	1	0.922	0.961	28.840	0.110	0.110	0.000	0.000	0.000	0.000
131	C	132	LEU	0	0.031	0.023	32.621	-0.004	-0.004	0.000	0.000	0.000	0.000
132	C	133	VAL	0	-0.067	-0.034	30.272	-0.005	-0.005	0.000	0.000	0.000	0.000
133	C	134	ASN	0	0.036	0.024	33.573	0.008	0.008	0.000	0.000	0.000	0.000
134	C	135	ALA	0	-0.007	-0.011	32.592	-0.009	-0.009	0.000	0.000	0.000	0.000
135	C	136	GLU	-1	-0.837	-0.913	31.344	-0.151	-0.151	0.000	0.000	0.000	0.000
136	C	137	ARG	1	0.803	0.870	29.987	0.143	0.143	0.000	0.000	0.000	0.000
137	C	138	LYS	1	0.813	0.928	35.007	0.066	0.066	0.000	0.000	0.000	0.000
138	C	139	LEU	0	0.021	-0.004	33.716	0.003	0.003	0.000	0.000	0.000	0.000
139	C	140	SER	0	-0.029	-0.017	29.138	-0.008	-0.008	0.000	0.000	0.000	0.000
140	C	141	VAL	0	0.085	0.026	29.451	0.003	0.003	0.000	0.000	0.000	0.000
141	C	142	GLU	-1	-0.766	-0.846	25.366	-0.142	-0.142	0.000	0.000	0.000	0.000
142	C	143	ALA	0	-0.038	-0.004	25.134	-0.006	-0.006	0.000	0.000	0.000	0.000
143	C	144	LEU	0	0.002	0.007	26.088	0.003	0.003	0.000	0.000	0.000	0.000
144	C	145	ALA	0	0.015	0.019	25.712	0.010	0.010	0.000	0.000	0.000	0.000
145	C	146	SER	0	-0.083	-0.056	21.182	-0.001	-0.001	0.000	0.000	0.000	0.000
146	C	147	GLY	0	0.109	0.048	21.776	-0.014	-0.014	0.000	0.000	0.000	0.000
147	C	148	ARG	1	0.813	0.906	19.706	0.254	0.254	0.000	0.000	0.000	0.000
148	C	149	ILE	0	-0.026	-0.021	24.265	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	150	ASP	-1	-0.763	-0.827	28.025	-0.047	-0.047	0.000	0.000	0.000	0.000
150	C	151	PHE	0	0.016	-0.009	30.016	0.005	0.005	0.000	0.000	0.000	0.000
151	C	152	ALA	0	0.013	0.013	33.079	-0.008	-0.008	0.000	0.000	0.000	0.000
152	C	153	LEU	0	-0.031	-0.006	35.338	0.007	0.007	0.000	0.000	0.000	0.000
153	C	154	GLY	0	0.022	0.004	39.010	-0.005	-0.005	0.000	0.000	0.000	0.000
154	C	155	TYR	0	0.012	0.005	41.949	0.004	0.004	0.000	0.000	0.000	0.000
155	C	156	ASP	-1	-0.854	-0.946	43.565	-0.054	-0.054	0.000	0.000	0.000	0.000
156	C	157	GLU	-1	-0.852	-0.901	41.607	-0.041	-0.041	0.000	0.000	0.000	0.000
157	C	158	GLU	-1	-0.912	-0.957	38.893	-0.085	-0.085	0.000	0.000	0.000	0.000
158	C	159	HIS	0	-0.041	-0.033	38.797	0.003	0.003	0.000	0.000	0.000	0.000
159	C	160	GLU	-1	-0.862	-0.903	43.045	-0.046	-0.046	0.000	0.000	0.000	0.000
160	C	161	ARG	1	0.947	0.973	40.827	0.055	0.055	0.000	0.000	0.000	0.000
161	C	162	LEU	0	-0.029	-0.006	38.361	-0.004	-0.004	0.000	0.000	0.000	0.000
162	C	163	PRO	0	-0.018	-0.004	35.075	0.001	0.001	0.000	0.000	0.000	0.000
163	C	164	GLU	-1	-0.887	-0.947	33.718	-0.065	-0.065	0.000	0.000	0.000	0.000
164	C	165	GLY	0	-0.041	-0.017	32.215	-0.005	-0.005	0.000	0.000	0.000	0.000
165	C	166	ILE	0	-0.013	-0.002	32.619	-0.001	-0.001	0.000	0.000	0.000	0.000
166	C	167	GLN	0	0.017	0.020	34.924	0.006	0.006	0.000	0.000	0.000	0.000
167	C	168	ALA	0	0.014	-0.011	37.475	-0.005	-0.005	0.000	0.000	0.000	0.000
168	C	169	HIS	0	0.018	0.006	39.056	0.005	0.005	0.000	0.000	0.000	0.000
169	C	170	ASP	-1	-0.802	-0.880	42.176	-0.035	-0.035	0.000	0.000	0.000	0.000
170	C	171	TRP	0	-0.052	-0.033	42.020	0.003	0.003	0.000	0.000	0.000	0.000
171	C	172	PHE	0	0.024	0.016	46.294	0.001	0.001	0.000	0.000	0.000	0.000
172	C	173	ALA	0	0.026	0.018	49.020	-0.002	-0.002	0.000	0.000	0.000	0.000
173	C	174	ASP	-1	-0.779	-0.834	51.787	-0.031	-0.031	0.000	0.000	0.000	0.000
174	C	175	ARG	1	0.984	0.988	54.093	0.026	0.026	0.000	0.000	0.000	0.000
175	C	176	TYR	0	0.049	0.021	49.556	-0.001	-0.001	0.000	0.000	0.000	0.000
176	C	177	VAL	0	-0.063	-0.023	55.952	0.002	0.002	0.000	0.000	0.000	0.000
177	C	178	VAL	0	0.005	0.003	57.904	-0.002	-0.002	0.000	0.000	0.000	0.000
178	C	179	VAL	0	-0.042	-0.020	57.351	0.002	0.002	0.000	0.000	0.000	0.000
179	C	180	ALA	0	0.054	0.026	60.261	-0.002	-0.002	0.000	0.000	0.000	0.000
180	C	181	ARG	1	0.866	0.944	62.165	0.036	0.036	0.000	0.000	0.000	0.000
181	C	182	ARG	1	0.739	0.812	63.537	0.029	0.029	0.000	0.000	0.000	0.000
182	C	183	ASP	-1	-0.922	-0.952	66.786	-0.028	-0.028	0.000	0.000	0.000	0.000
183	C	184	HIS	0	-0.023	-0.015	64.679	0.001	0.001	0.000	0.000	0.000	0.000
184	C	185	PRO	0	-0.019	-0.013	68.211	0.001	0.001	0.000	0.000	0.000	0.000
185	C	186	ARG	1	0.712	0.810	66.216	0.037	0.037	0.000	0.000	0.000	0.000
186	C	187	LEU	0	-0.033	-0.005	65.644	0.000	0.000	0.000	0.000	0.000	0.000
187	C	188	ALA	0	0.022	0.007	70.385	0.001	0.001	0.000	0.000	0.000	0.000
188	C	189	GLY	0	-0.015	-0.008	70.794	0.001	0.001	0.000	0.000	0.000	0.000
189	C	190	ALA	0	-0.014	-0.009	67.102	-0.001	-0.001	0.000	0.000	0.000	0.000
190	C	191	PRO	0	-0.002	0.019	64.887	0.001	0.001	0.000	0.000	0.000	0.000
191	C	192	THR	0	0.017	-0.026	67.637	0.000	0.000	0.000	0.000	0.000	0.000
192	C	193	LEU	0	0.016	-0.003	63.753	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	194	GLU	-1	-0.811	-0.892	65.985	-0.032	-0.032	0.000	0.000	0.000	0.000
194	C	195	GLY	0	0.014	0.012	67.504	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	196	TYR	0	-0.021	-0.037	58.225	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	197	LEU	0	-0.042	-0.030	61.661	-0.002	-0.002	0.000	0.000	0.000	0.000
197	C	198	ALA	0	-0.029	0.005	63.816	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	199	GLU	-1	-0.775	-0.844	63.108	-0.038	-0.038	0.000	0.000	0.000	0.000
199	C	200	ARG	1	0.801	0.888	57.627	0.051	0.051	0.000	0.000	0.000	0.000
200	C	201	HIS	0	-0.011	-0.006	56.724	0.000	0.000	0.000	0.000	0.000	0.000
201	C	202	ALA	0	0.006	0.013	53.380	-0.003	-0.003	0.000	0.000	0.000	0.000
202	C	203	VAL	0	-0.038	-0.032	49.493	0.002	0.002	0.000	0.000	0.000	0.000
203	C	204	VAL	0	-0.004	-0.004	46.282	-0.002	-0.002	0.000	0.000	0.000	0.000
204	C	205	THR	0	0.000	-0.007	44.590	0.002	0.002	0.000	0.000	0.000	0.000
205	C	206	PRO	0	-0.062	-0.027	41.749	-0.004	-0.004	0.000	0.000	0.000	0.000
206	C	207	TRP	0	-0.018	-0.010	37.200	0.001	0.001	0.000	0.000	0.000	0.000
207	C	208	ASN	0	-0.079	-0.040	38.491	-0.004	-0.004	0.000	0.000	0.000	0.000
208	C	209	GLU	-1	-0.775	-0.881	41.783	-0.082	-0.082	0.000	0.000	0.000	0.000
209	C	210	ASP	-1	-0.879	-0.939	43.397	-0.089	-0.089	0.000	0.000	0.000	0.000
210	C	211	SER	0	-0.041	-0.019	46.294	0.004	0.004	0.000	0.000	0.000	0.000
211	C	212	GLY	0	0.108	0.046	47.261	-0.003	-0.003	0.000	0.000	0.000	0.000
212	C	213	VAL	0	-0.050	-0.030	48.125	0.001	0.001	0.000	0.000	0.000	0.000
213	C	214	ILE	0	0.030	0.007	49.596	0.002	0.002	0.000	0.000	0.000	0.000
214	C	215	ASP	-1	-0.779	-0.857	51.674	-0.055	-0.055	0.000	0.000	0.000	0.000
215	C	216	ARG	1	0.867	0.918	45.382	0.070	0.070	0.000	0.000	0.000	0.000
216	C	217	LEU	0	-0.026	-0.002	51.566	0.001	0.001	0.000	0.000	0.000	0.000
217	C	218	LEU	0	-0.001	-0.005	54.206	0.002	0.002	0.000	0.000	0.000	0.000
218	C	219	ALA	0	0.026	0.018	53.698	0.001	0.001	0.000	0.000	0.000	0.000
219	C	220	ARG	1	0.781	0.873	50.007	0.049	0.049	0.000	0.000	0.000	0.000
220	C	221	SER	0	-0.034	-0.012	56.430	0.002	0.002	0.000	0.000	0.000	0.000
221	C	222	GLY	0	-0.022	-0.005	58.740	0.001	0.001	0.000	0.000	0.000	0.000
222	C	223	LEU	0	-0.049	-0.017	59.441	0.000	0.000	0.000	0.000	0.000	0.000
223	C	224	ARG	1	0.891	0.924	56.692	0.051	0.051	0.000	0.000	0.000	0.000
224	C	225	ARG	1	0.820	0.886	53.578	0.052	0.052	0.000	0.000	0.000	0.000
225	C	226	GLU	-1	-0.743	-0.851	58.055	-0.055	-0.055	0.000	0.000	0.000	0.000
226	C	227	VAL	0	-0.007	-0.002	52.799	0.001	0.001	0.000	0.000	0.000	0.000
227	C	228	ALA	0	-0.055	-0.022	56.179	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	229	VAL	0	-0.018	-0.018	50.639	-0.002	-0.002	0.000	0.000	0.000	0.000
229	C	230	GLN	0	-0.008	0.004	47.950	0.002	0.002	0.000	0.000	0.000	0.000
230	C	231	LEU	0	0.002	-0.004	46.229	-0.003	-0.003	0.000	0.000	0.000	0.000
231	C	232	PRO	0	0.006	0.010	41.795	0.004	0.004	0.000	0.000	0.000	0.000
232	C	233	THR	0	-0.078	-0.056	43.735	0.001	0.001	0.000	0.000	0.000	0.000
233	C	234	VAL	0	0.050	-0.002	45.982	0.002	0.002	0.000	0.000	0.000	0.000
234	C	235	LEU	0	-0.023	-0.011	46.754	0.002	0.002	0.000	0.000	0.000	0.000
235	C	236	ALA	0	0.032	0.010	48.450	0.002	0.002	0.000	0.000	0.000	0.000
236	C	237	ALA	0	0.016	0.014	50.221	0.001	0.001	0.000	0.000	0.000	0.000
237	C	238	LEU	0	-0.022	-0.003	52.092	0.002	0.002	0.000	0.000	0.000	0.000
238	C	239	PHE	0	0.045	0.012	52.400	0.002	0.002	0.000	0.000	0.000	0.000
239	C	240	LEU	0	-0.023	0.006	53.140	0.001	0.001	0.000	0.000	0.000	0.000
240	C	241	ALA	0	-0.011	0.001	55.709	0.001	0.001	0.000	0.000	0.000	0.000
241	C	242	GLY	0	0.043	0.013	58.056	0.002	0.002	0.000	0.000	0.000	0.000
242	C	243	SER	0	-0.078	-0.042	57.964	0.002	0.002	0.000	0.000	0.000	0.000
243	C	244	THR	0	-0.066	-0.051	58.511	-0.001	-0.001	0.000	0.000	0.000	0.000
244	C	245	ASP	-1	-0.767	-0.880	61.280	-0.035	-0.035	0.000	0.000	0.000	0.000
245	C	246	PHE	0	-0.048	-0.012	57.370	0.000	0.000	0.000	0.000	0.000	0.000
246	C	247	LEU	0	0.043	0.037	60.215	0.001	0.001	0.000	0.000	0.000	0.000
247	C	248	LEU	0	-0.006	-0.003	52.957	-0.003	-0.003	0.000	0.000	0.000	0.000
248	C	249	THR	0	0.002	0.008	55.415	0.002	0.002	0.000	0.000	0.000	0.000
249	C	250	ALA	0	0.010	-0.001	52.953	-0.003	-0.003	0.000	0.000	0.000	0.000
250	C	251	PRO	0	0.010	0.005	49.715	0.002	0.002	0.000	0.000	0.000	0.000
251	C	252	ARG	1	0.883	0.933	52.949	0.028	0.028	0.000	0.000	0.000	0.000
252	C	253	HIS	0	-0.042	-0.023	49.827	0.002	0.002	0.000	0.000	0.000	0.000
253	C	254	ALA	0	0.037	0.010	50.762	0.001	0.001	0.000	0.000	0.000	0.000
254	C	255	ALA	0	0.023	0.002	52.832	0.000	0.000	0.000	0.000	0.000	0.000
255	C	256	ARG	1	0.930	0.960	56.024	0.026	0.026	0.000	0.000	0.000	0.000
256	C	257	ALA	0	-0.021	0.006	53.833	0.001	0.001	0.000	0.000	0.000	0.000
257	C	258	LEU	0	0.001	-0.003	52.283	0.000	0.000	0.000	0.000	0.000	0.000
258	C	259	ALA	0	-0.009	0.009	56.340	0.000	0.000	0.000	0.000	0.000	0.000
259	C	260	GLU	-1	-0.805	-0.870	59.995	-0.027	-0.027	0.000	0.000	0.000	0.000
260	C	261	ALA	0	-0.035	-0.016	56.883	0.000	0.000	0.000	0.000	0.000	0.000
261	C	262	ALA	0	0.002	0.003	57.008	-0.001	-0.001	0.000	0.000	0.000	0.000
262	C	263	GLY	0	0.028	0.026	59.129	0.000	0.000	0.000	0.000	0.000	0.000
263	C	264	LEU	0	-0.025	-0.004	57.490	0.000	0.000	0.000	0.000	0.000	0.000
264	C	265	ALA	0	-0.017	0.007	62.165	0.002	0.002	0.000	0.000	0.000	0.000
265	C	266	LEU	0	-0.030	-0.026	59.471	-0.001	-0.001	0.000	0.000	0.000	0.000
266	C	267	TYR	0	0.037	0.017	62.473	0.002	0.002	0.000	0.000	0.000	0.000
267	C	268	PRO	0	-0.015	-0.011	62.291	-0.001	-0.001	0.000	0.000	0.000	0.000
268	C	269	ALA	0	0.039	0.017	60.464	0.000	0.000	0.000	0.000	0.000	0.000
269	C	270	PRO	0	-0.049	-0.006	62.621	0.001	0.001	0.000	0.000	0.000	0.000
270	C	271	PHE	0	-0.012	-0.027	57.824	0.000	0.000	0.000	0.000	0.000	0.000
271	C	272	ASP	-1	-0.885	-0.944	59.471	-0.032	-0.032	0.000	0.000	0.000	0.000
272	C	273	ILE	0	-0.032	-0.025	55.271	-0.002	-0.002	0.000	0.000	0.000	0.000
273	C	274	PRO	0	0.010	0.022	54.333	0.001	0.001	0.000	0.000	0.000	0.000
274	C	275	PRO	0	-0.052	-0.021	54.724	-0.001	-0.001	0.000	0.000	0.000	0.000
275	C	276	TYR	0	-0.024	-0.022	48.762	-0.001	-0.001	0.000	0.000	0.000	0.000
276	C	277	VAL	0	0.014	-0.008	47.276	0.002	0.002	0.000	0.000	0.000	0.000
277	C	278	LEU	0	-0.066	-0.021	44.980	-0.003	-0.003	0.000	0.000	0.000	0.000
278	C	279	ARG	1	0.827	0.846	42.229	0.042	0.042	0.000	0.000	0.000	0.000
279	C	280	LEU	0	-0.045	-0.009	36.887	-0.004	-0.004	0.000	0.000	0.000	0.000
280	C	281	TYR	0	0.013	0.004	36.033	0.005	0.005	0.000	0.000	0.000	0.000
281	C	282	SER	0	0.052	0.009	33.070	-0.003	-0.003	0.000	0.000	0.000	0.000
282	C	283	HIS	0	0.087	0.041	29.006	0.006	0.006	0.000	0.000	0.000	0.000
283	C	284	VAL	0	-0.019	-0.022	31.286	0.006	0.006	0.000	0.000	0.000	0.000
284	C	285	GLN	0	-0.016	-0.007	26.569	0.012	0.012	0.000	0.000	0.000	0.000
285	C	286	HIS	0	-0.021	-0.018	25.160	0.018	0.018	0.000	0.000	0.000	0.000
286	C	287	VAL	0	-0.012	-0.004	29.577	0.003	0.003	0.000	0.000	0.000	0.000
287	C	288	GLY	0	-0.027	0.001	30.524	0.004	0.004	0.000	0.000	0.000	0.000
288	C	289	ARG	1	0.742	0.838	22.981	0.012	0.012	0.000	0.000	0.000	0.000
289	C	290	ASP	-1	-0.800	-0.899	30.126	0.017	0.017	0.000	0.000	0.000	0.000
290	C	291	ALA	0	0.013	0.000	29.902	-0.004	-0.004	0.000	0.000	0.000	0.000
291	C	292	HIS	0	-0.026	-0.021	29.258	-0.002	-0.002	0.000	0.000	0.000	0.000
292	C	293	ALA	0	0.021	0.016	33.108	-0.003	-0.003	0.000	0.000	0.000	0.000
293	C	294	TRP	0	0.013	0.003	35.099	-0.001	-0.001	0.000	0.000	0.000	0.000
294	C	295	MET	0	-0.011	-0.001	35.238	-0.001	-0.001	0.000	0.000	0.000	0.000
295	C	296	ILE	0	-0.003	-0.008	35.972	-0.002	-0.002	0.000	0.000	0.000	0.000
296	C	297	GLY	0	0.010	0.003	38.984	0.000	0.000	0.000	0.000	0.000	0.000
297	C	298	GLN	0	-0.013	0.000	39.722	-0.001	-0.001	0.000	0.000	0.000	0.000
298	C	299	LEU	0	-0.008	-0.007	40.096	-0.001	-0.001	0.000	0.000	0.000	0.000
299	C	300	LYS	1	0.876	0.964	42.637	0.017	0.017	0.000	0.000	0.000	0.000
300	C	301	GLY	0	-0.010	0.013	46.063	0.000	0.000	0.000	0.000	0.000	0.000
301	C	302	LEU	0	-0.062	-0.038	44.561	0.000	0.000	0.000	0.000	0.000	0.000
302	C	303	ASP	-1	-0.854	-0.911	48.351	-0.019	-0.019	0.000	0.000	0.000	0.000
303	C	304	ILE	0	-0.036	-0.032	47.933	-0.001	-0.001	0.000	0.000	0.000	0.000
304	C	305	SER	0	-0.056	-0.014	51.305	-0.001	-0.001	0.000	0.000	0.000	0.000

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