FMO DATABASE

FMODB ID: K2R63

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	OptH
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	-3979738.740614
FMO2-HF: Nuclear repulsion	3864248.019635
FMO2-HF: Total energy	-115490.720979
FMO2-MP2: Total energy	-115836.562844

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.
-22.409	-16.52	5.998	-4.077	-7.811	0.028

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 : 0.071 / q_NPA : 0.013

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	-0.021	-0.013	2.328	-11.746	-7.607	3.948	-3.088	-4.999	0.028
4	C	5	LEU	0	0.027	0.006	2.199	-5.459	-3.995	2.047	-0.935	-2.577	0.000
5	C	6	ARG	1	0.971	1.002	3.953	-2.001	-1.715	0.003	-0.054	-0.235	0.000
6	C	7	ARG	1	0.931	0.959	6.260	-3.598	-3.598	0.000	0.000	0.000	0.000
7	C	8	LEU	0	-0.020	-0.005	7.047	-0.434	-0.434	0.000	0.000	0.000	0.000
8	C	9	ASP	-1	-0.772	-0.879	8.770	0.182	0.182	0.000	0.000	0.000	0.000
9	C	10	LEU	0	0.032	-0.003	6.905	-0.098	-0.098	0.000	0.000	0.000	0.000
10	C	11	ASN	0	0.005	0.011	10.818	-0.174	-0.174	0.000	0.000	0.000	0.000
11	C	12	LEU	0	-0.054	-0.026	12.951	-0.067	-0.067	0.000	0.000	0.000	0.000
12	C	13	LEU	0	0.011	-0.006	8.976	-0.068	-0.068	0.000	0.000	0.000	0.000
13	C	14	LEU	0	0.061	0.036	13.454	-0.086	-0.086	0.000	0.000	0.000	0.000
14	C	15	VAL	0	-0.029	-0.008	16.938	-0.019	-0.019	0.000	0.000	0.000	0.000
15	C	16	PHE	0	0.005	0.001	13.743	-0.014	-0.014	0.000	0.000	0.000	0.000
16	C	17	ASP	-1	-0.838	-0.920	16.183	-0.492	-0.492	0.000	0.000	0.000	0.000
17	C	18	ALA	0	0.044	0.023	17.645	-0.001	-0.001	0.000	0.000	0.000	0.000
18	C	19	LEU	0	-0.059	-0.034	19.802	0.013	0.013	0.000	0.000	0.000	0.000
19	C	20	TYR	0	-0.047	-0.086	17.497	0.016	0.016	0.000	0.000	0.000	0.000
20	C	21	ARG	1	0.757	0.853	19.723	0.325	0.325	0.000	0.000	0.000	0.000
21	C	22	HIS	1	0.765	0.845	22.539	0.225	0.225	0.000	0.000	0.000	0.000
22	C	23	ARG	0	0.007	0.043	20.606	0.059	0.059	0.000	0.000	0.000	0.000
23	C	24	ASN	0	0.016	0.005	24.774	0.031	0.031	0.000	0.000	0.000	0.000
24	C	25	VAL	0	0.040	0.005	24.508	-0.003	-0.003	0.000	0.000	0.000	0.000
25	C	26	GLY	0	0.030	0.027	26.499	0.009	0.009	0.000	0.000	0.000	0.000
26	C	27	THR	0	0.022	0.001	29.053	-0.002	-0.002	0.000	0.000	0.000	0.000
27	C	28	ALA	0	0.012	0.021	23.676	-0.003	-0.003	0.000	0.000	0.000	0.000
28	C	29	ALA	0	-0.001	-0.004	25.185	0.004	0.004	0.000	0.000	0.000	0.000
29	C	30	SER	0	-0.021	-0.017	26.444	0.006	0.006	0.000	0.000	0.000	0.000
30	C	31	GLU	-1	-0.791	-0.828	23.772	-0.229	-0.229	0.000	0.000	0.000	0.000
31	C	32	LEU	0	-0.022	-0.008	20.639	0.001	0.001	0.000	0.000	0.000	0.000
32	C	33	ALA	0	-0.004	0.016	24.608	0.016	0.016	0.000	0.000	0.000	0.000
33	C	34	ILE	0	-0.010	0.007	22.590	0.020	0.020	0.000	0.000	0.000	0.000
34	C	35	SER	0	0.021	0.000	26.835	-0.011	-0.011	0.000	0.000	0.000	0.000
35	C	36	ALA	0	0.056	0.014	27.047	0.000	0.000	0.000	0.000	0.000	0.000
36	C	37	SER	0	-0.003	0.007	27.234	0.002	0.002	0.000	0.000	0.000	0.000
37	C	38	ALA	0	0.057	0.031	24.514	0.011	0.011	0.000	0.000	0.000	0.000
38	C	39	PHE	0	0.019	0.012	22.220	0.017	0.017	0.000	0.000	0.000	0.000
39	C	40	SER	0	-0.021	-0.019	22.485	0.003	0.003	0.000	0.000	0.000	0.000
40	C	41	HIS	0	0.041	0.006	21.712	0.031	0.031	0.000	0.000	0.000	0.000
41	C	42	ALA	0	-0.019	-0.013	18.842	0.033	0.033	0.000	0.000	0.000	0.000
42	C	43	LEU	0	0.018	0.012	17.704	0.021	0.021	0.000	0.000	0.000	0.000
43	C	44	GLY	0	-0.012	0.000	17.785	-0.002	-0.002	0.000	0.000	0.000	0.000
44	C	45	ARG	1	0.943	0.956	15.973	-0.277	-0.277	0.000	0.000	0.000	0.000
45	C	46	LEU	0	-0.045	-0.002	12.685	0.097	0.097	0.000	0.000	0.000	0.000
46	C	47	ARG	1	0.826	0.884	12.967	0.109	0.109	0.000	0.000	0.000	0.000
47	C	48	GLN	0	-0.007	0.001	13.870	0.016	0.016	0.000	0.000	0.000	0.000
48	C	49	GLY	0	-0.028	-0.015	11.243	0.092	0.092	0.000	0.000	0.000	0.000
49	C	50	LEU	0	-0.085	-0.061	7.534	0.334	0.334	0.000	0.000	0.000	0.000
50	C	51	ASP	-1	-0.978	-0.969	9.828	-0.148	-0.148	0.000	0.000	0.000	0.000
51	C	52	ASP	-1	-0.765	-0.877	12.013	-0.683	-0.683	0.000	0.000	0.000	0.000
52	C	53	GLU	-1	-0.868	-0.941	13.825	-0.182	-0.182	0.000	0.000	0.000	0.000
53	C	54	LEU	0	-0.068	0.010	12.209	0.031	0.031	0.000	0.000	0.000	0.000
54	C	55	PHE	0	0.003	-0.018	16.164	-0.050	-0.050	0.000	0.000	0.000	0.000
55	C	56	LEU	0	0.004	0.014	19.903	0.055	0.055	0.000	0.000	0.000	0.000
56	C	57	ARG	1	0.954	0.957	22.987	0.103	0.103	0.000	0.000	0.000	0.000
57	C	58	GLN	0	0.005	0.006	25.713	0.014	0.014	0.000	0.000	0.000	0.000
58	C	59	GLY	0	0.028	0.019	28.783	-0.006	-0.006	0.000	0.000	0.000	0.000
59	C	60	ASN	0	-0.026	-0.036	31.413	0.014	0.014	0.000	0.000	0.000	0.000
60	C	61	ARG	1	0.877	0.921	24.191	0.293	0.293	0.000	0.000	0.000	0.000
61	C	62	MET	0	-0.093	-0.020	23.211	0.018	0.018	0.000	0.000	0.000	0.000
62	C	63	GLN	0	0.055	0.007	22.666	0.008	0.008	0.000	0.000	0.000	0.000
63	C	64	PRO	0	0.004	0.010	17.833	0.029	0.029	0.000	0.000	0.000	0.000
64	C	65	THR	0	-0.012	-0.016	15.364	-0.028	-0.028	0.000	0.000	0.000	0.000
65	C	66	GLN	0	0.067	0.011	15.190	-0.063	-0.063	0.000	0.000	0.000	0.000
66	C	67	ARG	1	0.960	0.985	7.998	0.875	0.875	0.000	0.000	0.000	0.000
67	C	68	ALA	0	-0.014	0.002	11.552	-0.177	-0.177	0.000	0.000	0.000	0.000
68	C	69	GLU	-1	-0.827	-0.868	13.709	-0.753	-0.753	0.000	0.000	0.000	0.000
69	C	70	HIS	0	-0.011	-0.008	6.815	0.336	0.336	0.000	0.000	0.000	0.000
70	C	71	LEU	0	-0.043	-0.009	7.432	-0.262	-0.262	0.000	0.000	0.000	0.000
71	C	72	ALA	0	0.036	0.023	10.449	0.025	0.025	0.000	0.000	0.000	0.000
72	C	73	ALA	0	0.017	0.008	13.807	0.064	0.064	0.000	0.000	0.000	0.000
73	C	74	ALA	0	-0.001	0.013	8.675	0.062	0.062	0.000	0.000	0.000	0.000
74	C	75	VAL	0	0.007	0.000	10.776	0.097	0.097	0.000	0.000	0.000	0.000
75	C	76	ALA	0	0.042	0.025	11.980	0.116	0.116	0.000	0.000	0.000	0.000
76	C	77	ALA	0	-0.081	-0.050	12.552	0.091	0.091	0.000	0.000	0.000	0.000
77	C	78	ALA	0	-0.010	-0.007	10.272	0.080	0.080	0.000	0.000	0.000	0.000
78	C	79	LEU	0	-0.010	-0.016	12.401	0.117	0.117	0.000	0.000	0.000	0.000
79	C	80	ARG	1	0.929	0.990	15.517	0.668	0.668	0.000	0.000	0.000	0.000
80	C	81	ALA	0	0.036	0.020	14.214	0.051	0.051	0.000	0.000	0.000	0.000
81	C	82	LEU	0	-0.031	-0.019	12.565	0.068	0.068	0.000	0.000	0.000	0.000
82	C	83	GLY	0	0.007	0.006	16.207	0.058	0.058	0.000	0.000	0.000	0.000
83	C	84	GLU	-1	-0.904	-0.968	19.627	-0.352	-0.352	0.000	0.000	0.000	0.000
84	C	85	GLY	0	0.033	0.010	18.782	0.033	0.033	0.000	0.000	0.000	0.000
85	C	86	LEU	0	-0.061	-0.045	18.271	0.041	0.041	0.000	0.000	0.000	0.000
86	C	87	GLU	-1	-0.948	-0.965	21.513	-0.206	-0.206	0.000	0.000	0.000	0.000
87	C	88	GLU	-1	-0.993	-0.995	23.272	-0.203	-0.203	0.000	0.000	0.000	0.000
88	C	89	TRP	0	-0.065	-0.003	21.663	0.020	0.020	0.000	0.000	0.000	0.000
89	C	90	ARG	1	0.906	0.937	25.055	0.063	0.063	0.000	0.000	0.000	0.000
90	C	91	PRO	0	0.034	0.026	28.538	-0.009	-0.009	0.000	0.000	0.000	0.000
91	C	92	PHE	0	0.009	0.014	30.986	0.000	0.000	0.000	0.000	0.000	0.000
92	C	93	VAL	0	0.021	0.005	32.595	0.008	0.008	0.000	0.000	0.000	0.000
93	C	94	PRO	0	0.005	0.000	34.537	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	95	GLY	0	0.005	0.002	36.600	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	96	GLN	0	-0.033	-0.022	33.280	0.004	0.004	0.000	0.000	0.000	0.000
96	C	97	SER	0	-0.041	-0.005	31.401	-0.006	-0.006	0.000	0.000	0.000	0.000
97	C	98	GLN	0	0.030	0.008	29.097	0.009	0.009	0.000	0.000	0.000	0.000
98	C	99	ARG	1	0.801	0.904	26.828	0.201	0.201	0.000	0.000	0.000	0.000
99	C	100	THR	0	0.016	0.002	28.357	0.012	0.012	0.000	0.000	0.000	0.000
100	C	101	PHE	0	0.000	0.010	29.031	-0.013	-0.013	0.000	0.000	0.000	0.000
101	C	102	VAL	0	-0.011	-0.013	27.406	0.009	0.009	0.000	0.000	0.000	0.000
102	C	103	PHE	0	0.030	0.014	30.654	-0.004	-0.004	0.000	0.000	0.000	0.000
103	C	104	ALA	0	0.032	0.016	32.245	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	105	ALA	0	-0.018	-0.022	33.811	0.010	0.010	0.000	0.000	0.000	0.000
105	C	106	THR	0	0.050	0.042	37.481	-0.004	-0.004	0.000	0.000	0.000	0.000
106	C	107	ASP	-1	-0.723	-0.892	40.354	-0.123	-0.123	0.000	0.000	0.000	0.000
107	C	108	TYR	0	-0.010	-0.031	42.932	0.006	0.006	0.000	0.000	0.000	0.000
108	C	109	THR	0	0.028	-0.003	40.987	0.002	0.002	0.000	0.000	0.000	0.000
109	C	110	ALA	0	0.016	0.021	40.485	0.003	0.003	0.000	0.000	0.000	0.000
110	C	111	PHE	0	-0.025	-0.033	41.957	0.005	0.005	0.000	0.000	0.000	0.000
111	C	112	ALA	0	-0.026	-0.003	45.592	0.005	0.005	0.000	0.000	0.000	0.000
112	C	113	LEU	0	0.018	0.007	39.784	0.004	0.004	0.000	0.000	0.000	0.000
113	C	114	LEU	0	-0.008	-0.018	38.907	0.004	0.004	0.000	0.000	0.000	0.000
114	C	115	PRO	0	-0.002	0.016	43.006	0.004	0.004	0.000	0.000	0.000	0.000
115	C	116	PRO	0	0.044	0.021	46.278	0.004	0.004	0.000	0.000	0.000	0.000
116	C	117	LEU	0	-0.002	0.003	39.365	0.002	0.002	0.000	0.000	0.000	0.000
117	C	118	MET	0	-0.013	-0.024	38.948	0.000	0.000	0.000	0.000	0.000	0.000
118	C	119	ASN	0	-0.035	-0.003	43.180	0.005	0.005	0.000	0.000	0.000	0.000
119	C	120	ARG	1	0.909	0.988	43.953	0.086	0.086	0.000	0.000	0.000	0.000
120	C	121	LEU	0	-0.026	-0.030	38.280	0.003	0.003	0.000	0.000	0.000	0.000
121	C	122	GLN	0	-0.041	-0.011	41.090	0.003	0.003	0.000	0.000	0.000	0.000
122	C	123	HIS	0	-0.015	-0.008	42.550	0.005	0.005	0.000	0.000	0.000	0.000
123	C	124	SER	0	-0.039	-0.022	42.108	0.002	0.002	0.000	0.000	0.000	0.000
124	C	125	ALA	0	-0.048	-0.034	37.270	0.000	0.000	0.000	0.000	0.000	0.000
125	C	126	PRO	0	0.058	0.039	38.078	-0.005	-0.005	0.000	0.000	0.000	0.000
126	C	127	GLY	0	0.001	0.017	34.656	0.000	0.000	0.000	0.000	0.000	0.000
127	C	128	VAL	0	-0.027	-0.007	33.403	-0.010	-0.010	0.000	0.000	0.000	0.000
128	C	129	ARG	1	0.869	0.935	30.720	0.150	0.150	0.000	0.000	0.000	0.000
129	C	130	LEU	0	0.030	0.010	33.254	-0.008	-0.008	0.000	0.000	0.000	0.000
130	C	131	ARG	1	0.907	0.950	28.301	0.243	0.243	0.000	0.000	0.000	0.000
131	C	132	LEU	0	0.016	0.020	32.611	-0.008	-0.008	0.000	0.000	0.000	0.000
132	C	133	VAL	0	-0.055	-0.030	29.761	-0.002	-0.002	0.000	0.000	0.000	0.000
133	C	134	ASN	0	0.043	0.022	33.167	0.010	0.010	0.000	0.000	0.000	0.000
134	C	135	ALA	0	-0.015	-0.012	32.129	-0.017	-0.017	0.000	0.000	0.000	0.000
135	C	136	GLU	-1	-0.932	-0.979	31.137	-0.271	-0.271	0.000	0.000	0.000	0.000
136	C	137	ARG	1	1.007	1.004	30.525	0.280	0.280	0.000	0.000	0.000	0.000
137	C	138	LYS	1	0.801	0.900	34.766	0.157	0.157	0.000	0.000	0.000	0.000
138	C	139	LEU	0	-0.004	-0.018	34.007	-0.003	-0.003	0.000	0.000	0.000	0.000
139	C	140	SER	0	-0.051	0.000	28.805	-0.009	-0.009	0.000	0.000	0.000	0.000
140	C	141	VAL	0	0.113	0.035	29.253	-0.004	-0.004	0.000	0.000	0.000	0.000
141	C	142	GLU	-1	-0.849	-0.925	24.758	-0.348	-0.348	0.000	0.000	0.000	0.000
142	C	143	ALA	0	-0.029	0.007	24.994	-0.024	-0.024	0.000	0.000	0.000	0.000
143	C	144	LEU	0	-0.009	-0.004	26.098	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	145	ALA	0	-0.006	0.008	25.401	0.004	0.004	0.000	0.000	0.000	0.000
145	C	146	SER	0	-0.167	-0.119	21.148	-0.018	-0.018	0.000	0.000	0.000	0.000
146	C	147	GLY	0	0.127	0.065	21.752	-0.024	-0.024	0.000	0.000	0.000	0.000
147	C	148	ARG	1	0.839	0.923	18.874	0.559	0.559	0.000	0.000	0.000	0.000
148	C	149	ILE	0	-0.054	-0.017	24.188	0.015	0.015	0.000	0.000	0.000	0.000
149	C	150	ASP	-1	-0.791	-0.878	27.979	-0.236	-0.236	0.000	0.000	0.000	0.000
150	C	151	PHE	0	0.022	-0.007	29.758	0.007	0.007	0.000	0.000	0.000	0.000
151	C	152	ALA	0	0.015	0.013	32.956	-0.010	-0.010	0.000	0.000	0.000	0.000
152	C	153	LEU	0	-0.041	-0.007	35.000	0.010	0.010	0.000	0.000	0.000	0.000
153	C	154	GLY	0	0.036	0.012	38.656	-0.006	-0.006	0.000	0.000	0.000	0.000
154	C	155	TYR	0	-0.012	0.028	41.424	0.005	0.005	0.000	0.000	0.000	0.000
155	C	156	ASP	-1	-0.835	-0.917	43.543	-0.126	-0.126	0.000	0.000	0.000	0.000
156	C	157	GLU	-1	-0.827	-0.895	41.163	-0.131	-0.131	0.000	0.000	0.000	0.000
157	C	158	GLU	-1	-0.942	-0.954	38.772	-0.192	-0.192	0.000	0.000	0.000	0.000
158	C	159	HIS	0	-0.057	-0.047	39.100	0.005	0.005	0.000	0.000	0.000	0.000
159	C	160	GLU	-1	-0.957	-0.968	43.320	-0.112	-0.112	0.000	0.000	0.000	0.000
160	C	161	ARG	1	0.953	0.970	41.517	0.145	0.145	0.000	0.000	0.000	0.000
161	C	162	LEU	0	-0.058	-0.014	38.388	-0.008	-0.008	0.000	0.000	0.000	0.000
162	C	163	PRO	0	0.014	0.015	34.652	0.000	0.000	0.000	0.000	0.000	0.000
163	C	164	GLU	-1	-0.900	-0.952	33.412	-0.204	-0.204	0.000	0.000	0.000	0.000
164	C	165	GLY	0	-0.027	-0.028	31.753	-0.016	-0.016	0.000	0.000	0.000	0.000
165	C	166	ILE	0	-0.002	0.008	32.488	-0.005	-0.005	0.000	0.000	0.000	0.000
166	C	167	GLN	0	0.010	0.007	34.783	0.011	0.011	0.000	0.000	0.000	0.000
167	C	168	ALA	0	0.004	-0.017	37.286	-0.007	-0.007	0.000	0.000	0.000	0.000
168	C	169	HIS	0	-0.010	0.009	38.711	0.012	0.012	0.000	0.000	0.000	0.000
169	C	170	ASP	-1	-0.799	-0.906	42.053	-0.117	-0.117	0.000	0.000	0.000	0.000
170	C	171	TRP	0	-0.046	-0.040	41.712	0.005	0.005	0.000	0.000	0.000	0.000
171	C	172	PHE	0	0.013	0.003	46.028	0.003	0.003	0.000	0.000	0.000	0.000
172	C	173	ALA	0	0.038	0.041	48.709	-0.004	-0.004	0.000	0.000	0.000	0.000
173	C	174	ASP	-1	-0.824	-0.892	51.353	-0.081	-0.081	0.000	0.000	0.000	0.000
174	C	175	ARG	1	0.960	0.980	53.573	0.070	0.070	0.000	0.000	0.000	0.000
175	C	176	TYR	0	0.026	-0.024	49.171	-0.001	-0.001	0.000	0.000	0.000	0.000
176	C	177	VAL	0	-0.072	-0.031	55.619	0.004	0.004	0.000	0.000	0.000	0.000
177	C	178	VAL	0	0.009	-0.003	57.500	-0.004	-0.004	0.000	0.000	0.000	0.000
178	C	179	VAL	0	-0.023	-0.004	57.046	0.003	0.003	0.000	0.000	0.000	0.000
179	C	180	ALA	0	0.041	0.023	59.905	-0.002	-0.002	0.000	0.000	0.000	0.000
180	C	181	ARG	1	0.899	0.957	62.147	0.065	0.065	0.000	0.000	0.000	0.000
181	C	182	ARG	1	0.802	0.854	63.268	0.061	0.061	0.000	0.000	0.000	0.000
182	C	183	ASP	-1	-0.942	-0.953	66.277	-0.053	-0.053	0.000	0.000	0.000	0.000
183	C	184	HIS	0	-0.048	-0.018	64.259	0.002	0.002	0.000	0.000	0.000	0.000
184	C	185	PRO	0	-0.009	-0.014	67.471	0.001	0.001	0.000	0.000	0.000	0.000
185	C	186	ARG	1	0.765	0.852	66.264	0.066	0.066	0.000	0.000	0.000	0.000
186	C	187	LEU	0	-0.017	0.005	65.467	-0.001	-0.001	0.000	0.000	0.000	0.000
187	C	188	ALA	0	0.034	0.020	70.171	0.001	0.001	0.000	0.000	0.000	0.000
188	C	189	GLY	0	-0.030	-0.025	70.684	0.002	0.002	0.000	0.000	0.000	0.000
189	C	190	ALA	0	-0.022	-0.012	67.124	-0.001	-0.001	0.000	0.000	0.000	0.000
190	C	191	PRO	0	0.017	0.028	64.413	0.001	0.001	0.000	0.000	0.000	0.000
191	C	192	THR	0	0.047	0.030	67.381	-0.001	-0.001	0.000	0.000	0.000	0.000
192	C	193	LEU	0	0.053	-0.002	63.446	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	194	GLU	-1	-0.971	-0.982	65.803	-0.062	-0.062	0.000	0.000	0.000	0.000
194	C	195	GLY	0	0.069	0.029	67.507	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	196	TYR	0	-0.048	-0.059	57.732	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	197	LEU	0	-0.055	-0.051	61.048	-0.003	-0.003	0.000	0.000	0.000	0.000
197	C	198	ALA	0	0.018	0.040	63.856	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	199	GLU	-1	-0.785	-0.857	62.876	-0.068	-0.068	0.000	0.000	0.000	0.000
199	C	200	ARG	1	0.911	0.963	57.603	0.084	0.084	0.000	0.000	0.000	0.000
200	C	201	HIS	0	-0.015	-0.015	56.414	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	202	ALA	0	-0.010	0.005	53.386	-0.003	-0.003	0.000	0.000	0.000	0.000
202	C	203	VAL	0	-0.068	-0.048	49.807	0.001	0.001	0.000	0.000	0.000	0.000
203	C	204	VAL	0	0.022	-0.003	46.167	-0.002	-0.002	0.000	0.000	0.000	0.000
204	C	205	THR	0	-0.017	-0.005	44.374	0.004	0.004	0.000	0.000	0.000	0.000
205	C	206	PRO	0	-0.069	-0.038	41.473	-0.004	-0.004	0.000	0.000	0.000	0.000
206	C	207	TRP	0	-0.053	-0.015	36.772	0.000	0.000	0.000	0.000	0.000	0.000
207	C	208	ASN	0	-0.069	-0.030	37.892	0.000	0.000	0.000	0.000	0.000	0.000
208	C	209	GLU	-1	-0.818	-0.921	41.319	-0.161	-0.161	0.000	0.000	0.000	0.000
209	C	210	ASP	-1	-0.831	-0.911	42.983	-0.154	-0.154	0.000	0.000	0.000	0.000
210	C	211	SER	0	-0.068	-0.024	45.765	0.007	0.007	0.000	0.000	0.000	0.000
211	C	212	GLY	0	0.070	0.015	47.091	-0.006	-0.006	0.000	0.000	0.000	0.000
212	C	213	VAL	0	-0.012	-0.020	47.828	0.001	0.001	0.000	0.000	0.000	0.000
213	C	214	ILE	0	-0.014	-0.008	49.334	0.003	0.003	0.000	0.000	0.000	0.000
214	C	215	ASP	-1	-0.742	-0.849	51.346	-0.107	-0.107	0.000	0.000	0.000	0.000
215	C	216	ARG	1	0.892	0.939	45.542	0.139	0.139	0.000	0.000	0.000	0.000
216	C	217	LEU	0	-0.030	-0.007	51.650	0.001	0.001	0.000	0.000	0.000	0.000
217	C	218	LEU	0	0.008	-0.002	54.074	0.003	0.003	0.000	0.000	0.000	0.000
218	C	219	ALA	0	0.029	0.022	53.779	0.003	0.003	0.000	0.000	0.000	0.000
219	C	220	ARG	1	0.921	0.976	50.530	0.109	0.109	0.000	0.000	0.000	0.000
220	C	221	SER	0	-0.031	-0.009	56.479	0.003	0.003	0.000	0.000	0.000	0.000
221	C	222	GLY	0	-0.026	-0.014	58.785	0.003	0.003	0.000	0.000	0.000	0.000
222	C	223	LEU	0	-0.039	-0.004	59.395	0.002	0.002	0.000	0.000	0.000	0.000
223	C	224	ARG	1	0.975	0.971	56.500	0.089	0.089	0.000	0.000	0.000	0.000
224	C	225	ARG	1	0.868	0.924	52.855	0.103	0.103	0.000	0.000	0.000	0.000
225	C	226	GLU	-1	-0.907	-0.961	57.300	-0.087	-0.087	0.000	0.000	0.000	0.000
226	C	227	VAL	0	-0.013	-0.006	52.052	0.001	0.001	0.000	0.000	0.000	0.000
227	C	228	ALA	0	-0.033	-0.009	55.406	0.000	0.000	0.000	0.000	0.000	0.000
228	C	229	VAL	0	-0.014	-0.010	50.519	-0.002	-0.002	0.000	0.000	0.000	0.000
229	C	230	GLN	0	0.001	0.002	47.597	0.000	0.000	0.000	0.000	0.000	0.000
230	C	231	LEU	0	-0.025	-0.014	46.012	-0.002	-0.002	0.000	0.000	0.000	0.000
231	C	232	PRO	0	0.022	0.023	41.858	0.003	0.003	0.000	0.000	0.000	0.000
232	C	233	THR	0	-0.064	-0.023	44.008	0.001	0.001	0.000	0.000	0.000	0.000
233	C	234	VAL	0	0.058	-0.006	45.651	0.004	0.004	0.000	0.000	0.000	0.000
234	C	235	LEU	0	-0.009	-0.015	46.744	0.005	0.005	0.000	0.000	0.000	0.000
235	C	236	ALA	0	0.021	0.020	47.983	0.005	0.005	0.000	0.000	0.000	0.000
236	C	237	ALA	0	0.018	0.010	49.836	0.004	0.004	0.000	0.000	0.000	0.000
237	C	238	LEU	0	-0.018	-0.011	51.679	0.004	0.004	0.000	0.000	0.000	0.000
238	C	239	PHE	0	0.013	-0.005	52.524	0.004	0.004	0.000	0.000	0.000	0.000
239	C	240	LEU	0	-0.012	0.012	52.685	0.002	0.002	0.000	0.000	0.000	0.000
240	C	241	ALA	0	-0.029	-0.019	55.270	0.003	0.003	0.000	0.000	0.000	0.000
241	C	242	GLY	0	0.049	0.018	57.856	0.003	0.003	0.000	0.000	0.000	0.000
242	C	243	SER	0	-0.060	-0.018	58.234	0.003	0.003	0.000	0.000	0.000	0.000
243	C	244	THR	0	-0.072	-0.038	58.166	0.000	0.000	0.000	0.000	0.000	0.000
244	C	245	ASP	-1	-0.832	-0.917	61.088	-0.065	-0.065	0.000	0.000	0.000	0.000
245	C	246	PHE	0	-0.034	-0.014	56.628	0.000	0.000	0.000	0.000	0.000	0.000
246	C	247	LEU	0	0.037	0.027	59.765	0.001	0.001	0.000	0.000	0.000	0.000
247	C	248	LEU	0	0.004	0.011	52.322	-0.004	-0.004	0.000	0.000	0.000	0.000
248	C	249	THR	0	-0.047	-0.006	55.228	0.003	0.003	0.000	0.000	0.000	0.000
249	C	250	ALA	0	0.046	0.018	52.759	-0.005	-0.005	0.000	0.000	0.000	0.000
250	C	251	PRO	0	0.032	0.025	49.458	0.004	0.004	0.000	0.000	0.000	0.000
251	C	252	ARG	1	0.935	0.964	52.720	0.073	0.073	0.000	0.000	0.000	0.000
252	C	253	HIS	0	-0.019	-0.004	50.096	0.006	0.006	0.000	0.000	0.000	0.000
253	C	254	ALA	0	0.028	0.007	50.533	0.001	0.001	0.000	0.000	0.000	0.000
254	C	255	ALA	0	0.031	0.016	52.570	0.002	0.002	0.000	0.000	0.000	0.000
255	C	256	ARG	1	0.928	0.941	55.941	0.069	0.069	0.000	0.000	0.000	0.000
256	C	257	ALA	0	-0.036	0.005	53.497	0.003	0.003	0.000	0.000	0.000	0.000
257	C	258	LEU	0	0.005	-0.001	52.156	0.001	0.001	0.000	0.000	0.000	0.000
258	C	259	ALA	0	-0.011	0.008	56.238	0.001	0.001	0.000	0.000	0.000	0.000
259	C	260	GLU	-1	-0.824	-0.893	59.814	-0.058	-0.058	0.000	0.000	0.000	0.000
260	C	261	ALA	0	-0.043	-0.012	56.851	0.001	0.001	0.000	0.000	0.000	0.000
261	C	262	ALA	0	0.002	-0.003	56.688	0.000	0.000	0.000	0.000	0.000	0.000
262	C	263	GLY	0	0.018	0.022	58.793	0.000	0.000	0.000	0.000	0.000	0.000
263	C	264	LEU	0	-0.060	-0.031	57.260	0.000	0.000	0.000	0.000	0.000	0.000
264	C	265	ALA	0	0.008	0.012	62.002	0.002	0.002	0.000	0.000	0.000	0.000
265	C	266	LEU	0	-0.035	-0.040	59.009	-0.003	-0.003	0.000	0.000	0.000	0.000
266	C	267	TYR	0	0.015	0.012	62.309	0.004	0.004	0.000	0.000	0.000	0.000
267	C	268	PRO	0	-0.016	-0.003	62.079	-0.003	-0.003	0.000	0.000	0.000	0.000
268	C	269	ALA	0	0.033	0.017	60.104	0.000	0.000	0.000	0.000	0.000	0.000
269	C	270	PRO	0	-0.051	-0.014	62.272	0.001	0.001	0.000	0.000	0.000	0.000
270	C	271	PHE	0	0.010	-0.017	57.479	0.000	0.000	0.000	0.000	0.000	0.000
271	C	272	ASP	-1	-0.921	-0.947	59.398	-0.078	-0.078	0.000	0.000	0.000	0.000
272	C	273	ILE	0	-0.045	-0.033	54.696	-0.004	-0.004	0.000	0.000	0.000	0.000
273	C	274	PRO	0	0.032	0.021	53.712	0.002	0.002	0.000	0.000	0.000	0.000
274	C	275	PRO	0	-0.025	-0.007	54.281	-0.002	-0.002	0.000	0.000	0.000	0.000
275	C	276	TYR	0	0.008	0.032	48.520	-0.003	-0.003	0.000	0.000	0.000	0.000
276	C	277	VAL	0	0.024	-0.017	46.702	0.004	0.004	0.000	0.000	0.000	0.000
277	C	278	LEU	0	-0.095	-0.038	44.599	-0.006	-0.006	0.000	0.000	0.000	0.000
278	C	279	ARG	1	0.829	0.859	41.280	0.130	0.130	0.000	0.000	0.000	0.000
279	C	280	LEU	0	-0.053	-0.009	37.044	-0.006	-0.006	0.000	0.000	0.000	0.000
280	C	281	TYR	0	0.028	-0.001	35.725	0.006	0.006	0.000	0.000	0.000	0.000
281	C	282	SER	0	0.039	0.001	32.931	-0.005	-0.005	0.000	0.000	0.000	0.000
282	C	283	HIS	0	0.101	0.044	28.486	0.006	0.006	0.000	0.000	0.000	0.000
283	C	284	VAL	0	-0.005	0.008	31.245	0.003	0.003	0.000	0.000	0.000	0.000
284	C	285	GLN	0	-0.026	-0.012	26.376	0.006	0.006	0.000	0.000	0.000	0.000
285	C	286	HIS	0	0.013	0.003	24.908	0.022	0.022	0.000	0.000	0.000	0.000
286	C	287	VAL	0	-0.035	-0.022	29.524	0.013	0.013	0.000	0.000	0.000	0.000
287	C	288	GLY	0	-0.007	0.021	30.499	0.014	0.014	0.000	0.000	0.000	0.000
288	C	289	ARG	1	0.929	0.959	23.176	0.260	0.260	0.000	0.000	0.000	0.000
289	C	290	ASP	-1	-0.828	-0.920	30.575	-0.099	-0.099	0.000	0.000	0.000	0.000
290	C	291	ALA	0	-0.001	-0.005	30.084	0.005	0.005	0.000	0.000	0.000	0.000
291	C	292	HIS	0	-0.010	-0.020	28.962	0.015	0.015	0.000	0.000	0.000	0.000
292	C	293	ALA	0	0.068	0.039	33.136	0.004	0.004	0.000	0.000	0.000	0.000
293	C	294	TRP	0	0.005	0.007	35.398	0.007	0.007	0.000	0.000	0.000	0.000
294	C	295	MET	0	-0.017	-0.006	35.586	0.008	0.008	0.000	0.000	0.000	0.000
295	C	296	ILE	0	0.015	0.008	36.166	0.006	0.006	0.000	0.000	0.000	0.000
296	C	297	GLY	0	-0.024	-0.017	39.111	0.006	0.006	0.000	0.000	0.000	0.000
297	C	298	GLN	0	-0.043	-0.010	40.014	0.009	0.009	0.000	0.000	0.000	0.000
298	C	299	LEU	0	0.008	-0.020	40.243	0.005	0.005	0.000	0.000	0.000	0.000
299	C	300	LYS	1	0.985	1.012	43.335	0.094	0.094	0.000	0.000	0.000	0.000
300	C	301	GLY	0	-0.053	-0.016	46.397	0.002	0.002	0.000	0.000	0.000	0.000
301	C	302	LEU	0	-0.068	-0.057	44.430	0.003	0.003	0.000	0.000	0.000	0.000
302	C	303	ASP	-1	-0.877	-0.931	48.373	-0.069	-0.069	0.000	0.000	0.000	0.000
303	C	304	ILE	0	-0.057	-0.019	46.869	-0.002	-0.002	0.000	0.000	0.000	0.000
304	C	305	SER	0	-0.024	-0.009	50.797	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:HIS)