FMO DATABASE

FMODB ID: 4LN4N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3983129.511901
FMO2-HF: Nuclear repulsion	3867636.634784
FMO2-HF: Total energy	-115492.877117
FMO2-MP2: Total energy	-115838.474037

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.
-26.414	-25.034	14.927	-5.795	-10.512	0.048

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 : 0.113 / q_NPA : 0.052

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	-0.023	-0.016	2.004	-14.187	-14.809	13.164	-5.301	-7.241	0.044
4	C	5	LEU	0	0.022	0.002	2.303	-6.796	-5.082	1.761	-0.444	-3.030	0.004
5	C	6	ARG	1	0.942	0.991	3.964	-2.208	-1.920	0.002	-0.050	-0.241	0.000
6	C	7	ARG	1	0.950	0.964	5.965	-3.109	-3.109	0.000	0.000	0.000	0.000
7	C	8	LEU	0	-0.009	0.005	7.129	-0.535	-0.535	0.000	0.000	0.000	0.000
8	C	9	ASP	-1	-0.733	-0.844	8.846	0.355	0.355	0.000	0.000	0.000	0.000
9	C	10	LEU	0	0.029	-0.004	6.774	-0.080	-0.080	0.000	0.000	0.000	0.000
10	C	11	ASN	0	-0.002	0.002	10.803	-0.148	-0.148	0.000	0.000	0.000	0.000
11	C	12	LEU	0	-0.061	-0.031	13.037	-0.081	-0.081	0.000	0.000	0.000	0.000
12	C	13	LEU	0	0.005	-0.003	9.022	-0.079	-0.079	0.000	0.000	0.000	0.000
13	C	14	LEU	0	0.063	0.034	13.457	-0.088	-0.088	0.000	0.000	0.000	0.000
14	C	15	VAL	0	-0.022	-0.007	16.960	-0.038	-0.038	0.000	0.000	0.000	0.000
15	C	16	PHE	0	0.006	0.004	13.893	-0.032	-0.032	0.000	0.000	0.000	0.000
16	C	17	ASP	-1	-0.824	-0.903	16.109	-0.197	-0.197	0.000	0.000	0.000	0.000
17	C	18	ALA	0	0.043	0.022	17.551	-0.019	-0.019	0.000	0.000	0.000	0.000
18	C	19	LEU	0	-0.062	-0.034	19.552	-0.005	-0.005	0.000	0.000	0.000	0.000
19	C	20	TYR	0	-0.057	-0.058	17.288	0.008	0.008	0.000	0.000	0.000	0.000
20	C	21	ARG	1	0.754	0.845	19.625	0.094	0.094	0.000	0.000	0.000	0.000
21	C	22	HIS	1	0.775	0.855	22.503	0.075	0.075	0.000	0.000	0.000	0.000
22	C	23	ARG	0	0.058	0.078	20.648	0.027	0.027	0.000	0.000	0.000	0.000
23	C	24	ASN	0	0.032	0.013	24.629	0.017	0.017	0.000	0.000	0.000	0.000
24	C	25	VAL	0	0.041	0.008	24.286	0.003	0.003	0.000	0.000	0.000	0.000
25	C	26	GLY	0	0.026	0.026	26.381	0.011	0.011	0.000	0.000	0.000	0.000
26	C	27	THR	0	0.010	-0.006	28.913	0.003	0.003	0.000	0.000	0.000	0.000
27	C	28	ALA	0	-0.004	0.016	23.600	0.003	0.003	0.000	0.000	0.000	0.000
28	C	29	ALA	0	0.012	-0.005	25.193	0.011	0.011	0.000	0.000	0.000	0.000
29	C	30	SER	0	-0.034	-0.016	26.465	0.006	0.006	0.000	0.000	0.000	0.000
30	C	31	GLU	-1	-0.805	-0.864	23.836	-0.054	-0.054	0.000	0.000	0.000	0.000
31	C	32	LEU	0	-0.036	-0.013	20.853	0.006	0.006	0.000	0.000	0.000	0.000
32	C	33	ALA	0	-0.001	0.014	24.594	0.013	0.013	0.000	0.000	0.000	0.000
33	C	34	ILE	0	-0.007	0.010	22.585	0.013	0.013	0.000	0.000	0.000	0.000
34	C	35	SER	0	0.030	0.009	26.843	-0.011	-0.011	0.000	0.000	0.000	0.000
35	C	36	ALA	0	0.053	0.009	27.086	0.004	0.004	0.000	0.000	0.000	0.000
36	C	37	SER	0	0.006	0.015	27.045	0.002	0.002	0.000	0.000	0.000	0.000
37	C	38	ALA	0	0.048	0.027	24.637	0.008	0.008	0.000	0.000	0.000	0.000
38	C	39	PHE	0	0.030	0.010	22.285	0.016	0.016	0.000	0.000	0.000	0.000
39	C	40	SER	0	0.026	0.001	22.270	-0.004	-0.004	0.000	0.000	0.000	0.000
40	C	41	HIS	0	-0.026	-0.018	21.895	0.024	0.024	0.000	0.000	0.000	0.000
41	C	42	ALA	0	-0.006	-0.006	18.930	0.025	0.025	0.000	0.000	0.000	0.000
42	C	43	LEU	0	0.025	0.011	17.592	0.025	0.025	0.000	0.000	0.000	0.000
43	C	44	GLY	0	-0.007	0.002	17.519	-0.011	-0.011	0.000	0.000	0.000	0.000
44	C	45	ARG	1	0.896	0.920	15.770	-0.358	-0.358	0.000	0.000	0.000	0.000
45	C	46	LEU	0	-0.039	-0.001	12.308	0.077	0.077	0.000	0.000	0.000	0.000
46	C	47	ARG	1	0.850	0.904	12.689	0.060	0.060	0.000	0.000	0.000	0.000
47	C	48	GLN	0	-0.019	-0.003	13.598	-0.008	-0.008	0.000	0.000	0.000	0.000
48	C	49	GLY	0	-0.028	-0.016	10.778	0.052	0.052	0.000	0.000	0.000	0.000
49	C	50	LEU	0	-0.087	-0.058	7.519	0.259	0.259	0.000	0.000	0.000	0.000
50	C	51	ASP	-1	-0.935	-0.952	9.579	-0.437	-0.437	0.000	0.000	0.000	0.000
51	C	52	ASP	-1	-0.735	-0.856	11.827	-0.686	-0.686	0.000	0.000	0.000	0.000
52	C	53	GLU	-1	-0.853	-0.936	13.739	-0.180	-0.180	0.000	0.000	0.000	0.000
53	C	54	LEU	0	-0.061	0.008	12.053	0.055	0.055	0.000	0.000	0.000	0.000
54	C	55	PHE	0	0.000	-0.025	16.164	-0.031	-0.031	0.000	0.000	0.000	0.000
55	C	56	LEU	0	0.004	0.019	19.858	0.041	0.041	0.000	0.000	0.000	0.000
56	C	57	ARG	1	0.903	0.931	22.984	0.063	0.063	0.000	0.000	0.000	0.000
57	C	58	GLN	0	0.004	0.003	26.099	0.005	0.005	0.000	0.000	0.000	0.000
58	C	59	GLY	0	0.042	0.030	28.656	-0.002	-0.002	0.000	0.000	0.000	0.000
59	C	60	ASN	0	0.000	-0.023	31.289	0.010	0.010	0.000	0.000	0.000	0.000
60	C	61	ARG	1	0.831	0.897	24.172	0.193	0.193	0.000	0.000	0.000	0.000
61	C	62	MET	0	-0.088	-0.022	23.094	0.008	0.008	0.000	0.000	0.000	0.000
62	C	63	GLN	0	0.076	0.034	22.400	0.017	0.017	0.000	0.000	0.000	0.000
63	C	64	PRO	0	0.012	0.002	17.634	0.014	0.014	0.000	0.000	0.000	0.000
64	C	65	THR	0	-0.025	-0.022	15.383	-0.021	-0.021	0.000	0.000	0.000	0.000
65	C	66	GLN	0	0.078	0.018	15.030	-0.009	-0.009	0.000	0.000	0.000	0.000
66	C	67	ARG	1	0.872	0.939	8.533	0.820	0.820	0.000	0.000	0.000	0.000
67	C	68	ALA	0	-0.027	-0.008	11.419	-0.128	-0.128	0.000	0.000	0.000	0.000
68	C	69	GLU	-1	-0.833	-0.896	13.640	-0.473	-0.473	0.000	0.000	0.000	0.000
69	C	70	HIS	0	-0.030	-0.015	6.990	0.342	0.342	0.000	0.000	0.000	0.000
70	C	71	LEU	0	-0.044	-0.013	7.594	-0.166	-0.166	0.000	0.000	0.000	0.000
71	C	72	ALA	0	0.032	0.021	10.458	0.102	0.102	0.000	0.000	0.000	0.000
72	C	73	ALA	0	0.020	0.012	13.869	0.082	0.082	0.000	0.000	0.000	0.000
73	C	74	ALA	0	0.006	0.013	8.655	0.088	0.088	0.000	0.000	0.000	0.000
74	C	75	VAL	0	0.010	0.000	10.578	0.162	0.162	0.000	0.000	0.000	0.000
75	C	76	ALA	0	0.045	0.026	11.919	0.102	0.102	0.000	0.000	0.000	0.000
76	C	77	ALA	0	-0.081	-0.051	12.585	0.064	0.064	0.000	0.000	0.000	0.000
77	C	78	ALA	0	-0.010	-0.007	10.349	0.070	0.070	0.000	0.000	0.000	0.000
78	C	79	LEU	0	-0.012	-0.017	12.442	0.071	0.071	0.000	0.000	0.000	0.000
79	C	80	ARG	1	0.930	0.988	15.536	0.224	0.224	0.000	0.000	0.000	0.000
80	C	81	ALA	0	0.043	0.026	14.250	0.020	0.020	0.000	0.000	0.000	0.000
81	C	82	LEU	0	-0.031	-0.019	12.122	0.028	0.028	0.000	0.000	0.000	0.000
82	C	83	GLY	0	0.013	0.008	16.271	0.013	0.013	0.000	0.000	0.000	0.000
83	C	84	GLU	-1	-0.868	-0.932	19.662	-0.058	-0.058	0.000	0.000	0.000	0.000
84	C	85	GLY	0	0.022	0.006	18.836	0.007	0.007	0.000	0.000	0.000	0.000
85	C	86	LEU	0	-0.056	-0.043	18.078	0.008	0.008	0.000	0.000	0.000	0.000
86	C	87	GLU	-1	-0.887	-0.918	21.438	-0.013	-0.013	0.000	0.000	0.000	0.000
87	C	88	GLU	-1	-0.851	-0.907	23.443	0.005	0.005	0.000	0.000	0.000	0.000
88	C	89	TRP	0	-0.061	0.000	21.893	0.005	0.005	0.000	0.000	0.000	0.000
89	C	90	ARG	1	0.907	0.933	24.933	-0.058	-0.058	0.000	0.000	0.000	0.000
90	C	91	PRO	0	0.027	0.021	28.419	-0.003	-0.003	0.000	0.000	0.000	0.000
91	C	92	PHE	0	0.019	0.006	30.746	0.002	0.002	0.000	0.000	0.000	0.000
92	C	93	VAL	0	0.019	0.007	32.499	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	94	PRO	0	-0.005	-0.005	34.428	0.001	0.001	0.000	0.000	0.000	0.000
94	C	95	GLY	0	0.029	0.017	36.491	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	96	GLN	0	-0.071	-0.049	33.330	0.005	0.005	0.000	0.000	0.000	0.000
96	C	97	SER	0	-0.038	-0.001	31.301	0.002	0.002	0.000	0.000	0.000	0.000
97	C	98	GLN	0	0.013	0.005	29.090	0.000	0.000	0.000	0.000	0.000	0.000
98	C	99	ARG	1	0.749	0.852	26.702	0.025	0.025	0.000	0.000	0.000	0.000
99	C	100	THR	0	0.000	-0.006	28.377	-0.002	-0.002	0.000	0.000	0.000	0.000
100	C	101	PHE	0	0.023	0.015	29.042	-0.002	-0.002	0.000	0.000	0.000	0.000
101	C	102	VAL	0	-0.012	-0.010	27.407	-0.002	-0.002	0.000	0.000	0.000	0.000
102	C	103	PHE	0	0.026	0.002	30.659	0.000	0.000	0.000	0.000	0.000	0.000
103	C	104	ALA	0	0.035	0.023	32.223	-0.003	-0.003	0.000	0.000	0.000	0.000
104	C	105	ALA	0	-0.029	-0.022	33.817	0.007	0.007	0.000	0.000	0.000	0.000
105	C	106	THR	0	0.048	0.029	37.479	-0.003	-0.003	0.000	0.000	0.000	0.000
106	C	107	ASP	-1	-0.705	-0.865	40.339	-0.050	-0.050	0.000	0.000	0.000	0.000
107	C	108	TYR	0	0.030	0.013	42.904	0.004	0.004	0.000	0.000	0.000	0.000
108	C	109	THR	0	0.027	0.009	40.844	0.001	0.001	0.000	0.000	0.000	0.000
109	C	110	ALA	0	-0.011	0.003	40.422	0.003	0.003	0.000	0.000	0.000	0.000
110	C	111	PHE	0	-0.018	-0.024	41.945	0.003	0.003	0.000	0.000	0.000	0.000
111	C	112	ALA	0	-0.023	-0.005	45.582	0.003	0.003	0.000	0.000	0.000	0.000
112	C	113	LEU	0	0.019	0.010	39.946	0.003	0.003	0.000	0.000	0.000	0.000
113	C	114	LEU	0	-0.009	-0.019	38.903	0.003	0.003	0.000	0.000	0.000	0.000
114	C	115	PRO	0	0.008	0.020	43.000	0.003	0.003	0.000	0.000	0.000	0.000
115	C	116	PRO	0	0.050	0.026	46.266	0.002	0.002	0.000	0.000	0.000	0.000
116	C	117	LEU	0	-0.010	-0.004	39.542	0.002	0.002	0.000	0.000	0.000	0.000
117	C	118	MET	0	-0.012	-0.025	38.722	0.002	0.002	0.000	0.000	0.000	0.000
118	C	119	ASN	0	-0.035	0.001	43.101	0.003	0.003	0.000	0.000	0.000	0.000
119	C	120	ARG	1	0.901	0.936	44.050	0.013	0.013	0.000	0.000	0.000	0.000
120	C	121	LEU	0	0.003	-0.010	38.342	0.002	0.002	0.000	0.000	0.000	0.000
121	C	122	GLN	0	-0.038	-0.009	41.005	0.001	0.001	0.000	0.000	0.000	0.000
122	C	123	HIS	0	-0.014	-0.012	42.475	0.004	0.004	0.000	0.000	0.000	0.000
123	C	124	SER	0	-0.021	-0.010	42.434	0.002	0.002	0.000	0.000	0.000	0.000
124	C	125	ALA	0	-0.071	-0.048	37.225	0.002	0.002	0.000	0.000	0.000	0.000
125	C	126	PRO	0	0.052	0.035	37.994	-0.002	-0.002	0.000	0.000	0.000	0.000
126	C	127	GLY	0	0.002	0.017	34.583	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	128	VAL	0	-0.025	-0.007	33.319	-0.002	-0.002	0.000	0.000	0.000	0.000
128	C	129	ARG	1	0.865	0.928	30.017	0.025	0.025	0.000	0.000	0.000	0.000
129	C	130	LEU	0	0.032	0.012	33.175	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	131	ARG	1	0.920	0.957	28.369	0.091	0.091	0.000	0.000	0.000	0.000
131	C	132	LEU	0	0.013	0.018	32.598	-0.002	-0.002	0.000	0.000	0.000	0.000
132	C	133	VAL	0	-0.059	-0.034	29.804	-0.003	-0.003	0.000	0.000	0.000	0.000
133	C	134	ASN	0	0.035	0.019	33.135	0.007	0.007	0.000	0.000	0.000	0.000
134	C	135	ALA	0	-0.011	-0.009	32.113	-0.009	-0.009	0.000	0.000	0.000	0.000
135	C	136	GLU	-1	-0.866	-0.937	30.936	-0.133	-0.133	0.000	0.000	0.000	0.000
136	C	137	ARG	1	0.849	0.919	29.668	0.130	0.130	0.000	0.000	0.000	0.000
137	C	138	LYS	1	0.811	0.911	34.781	0.062	0.062	0.000	0.000	0.000	0.000
138	C	139	LEU	0	0.005	-0.014	33.688	0.002	0.002	0.000	0.000	0.000	0.000
139	C	140	SER	0	-0.052	-0.019	29.057	-0.006	-0.006	0.000	0.000	0.000	0.000
140	C	141	VAL	0	0.114	0.033	29.328	0.002	0.002	0.000	0.000	0.000	0.000
141	C	142	GLU	-1	-0.773	-0.864	24.986	-0.133	-0.133	0.000	0.000	0.000	0.000
142	C	143	ALA	0	-0.023	0.010	25.064	-0.004	-0.004	0.000	0.000	0.000	0.000
143	C	144	LEU	0	0.003	0.002	26.152	0.004	0.004	0.000	0.000	0.000	0.000
144	C	145	ALA	0	-0.003	0.010	25.453	0.007	0.007	0.000	0.000	0.000	0.000
145	C	146	SER	0	-0.137	-0.102	21.090	-0.004	-0.004	0.000	0.000	0.000	0.000
146	C	147	GLY	0	0.116	0.057	21.821	-0.003	-0.003	0.000	0.000	0.000	0.000
147	C	148	ARG	1	0.821	0.911	19.443	0.229	0.229	0.000	0.000	0.000	0.000
148	C	149	ILE	0	-0.038	-0.013	24.214	0.003	0.003	0.000	0.000	0.000	0.000
149	C	150	ASP	-1	-0.786	-0.849	28.008	-0.047	-0.047	0.000	0.000	0.000	0.000
150	C	151	PHE	0	0.019	-0.004	29.807	0.004	0.004	0.000	0.000	0.000	0.000
151	C	152	ALA	0	0.009	0.006	32.989	-0.007	-0.007	0.000	0.000	0.000	0.000
152	C	153	LEU	0	-0.040	-0.002	35.039	0.006	0.006	0.000	0.000	0.000	0.000
153	C	154	GLY	0	0.032	0.006	38.688	-0.005	-0.005	0.000	0.000	0.000	0.000
154	C	155	TYR	0	-0.026	-0.004	41.457	0.004	0.004	0.000	0.000	0.000	0.000
155	C	156	ASP	-1	-0.816	-0.918	43.591	-0.048	-0.048	0.000	0.000	0.000	0.000
156	C	157	GLU	-1	-0.844	-0.905	41.212	-0.041	-0.041	0.000	0.000	0.000	0.000
157	C	158	GLU	-1	-0.923	-0.951	38.705	-0.078	-0.078	0.000	0.000	0.000	0.000
158	C	159	HIS	0	-0.048	-0.035	38.822	0.003	0.003	0.000	0.000	0.000	0.000
159	C	160	GLU	-1	-0.874	-0.928	43.071	-0.043	-0.043	0.000	0.000	0.000	0.000
160	C	161	ARG	1	0.955	0.969	41.331	0.053	0.053	0.000	0.000	0.000	0.000
161	C	162	LEU	0	-0.053	-0.006	38.382	-0.004	-0.004	0.000	0.000	0.000	0.000
162	C	163	PRO	0	-0.003	0.003	34.711	0.001	0.001	0.000	0.000	0.000	0.000
163	C	164	GLU	-1	-0.879	-0.938	33.557	-0.065	-0.065	0.000	0.000	0.000	0.000
164	C	165	GLY	0	-0.035	-0.021	31.889	-0.005	-0.005	0.000	0.000	0.000	0.000
165	C	166	ILE	0	-0.024	-0.004	32.734	0.000	0.000	0.000	0.000	0.000	0.000
166	C	167	GLN	0	0.035	0.033	34.892	0.005	0.005	0.000	0.000	0.000	0.000
167	C	168	ALA	0	0.018	-0.008	37.379	-0.003	-0.003	0.000	0.000	0.000	0.000
168	C	169	HIS	0	-0.023	-0.007	38.582	0.005	0.005	0.000	0.000	0.000	0.000
169	C	170	ASP	-1	-0.797	-0.882	42.138	-0.035	-0.035	0.000	0.000	0.000	0.000
170	C	171	TRP	0	-0.038	-0.039	41.663	0.003	0.003	0.000	0.000	0.000	0.000
171	C	172	PHE	0	0.016	0.006	46.086	0.001	0.001	0.000	0.000	0.000	0.000
172	C	173	ALA	0	0.041	0.044	48.759	-0.002	-0.002	0.000	0.000	0.000	0.000
173	C	174	ASP	-1	-0.800	-0.878	51.403	-0.028	-0.028	0.000	0.000	0.000	0.000
174	C	175	ARG	1	0.983	0.990	53.610	0.024	0.024	0.000	0.000	0.000	0.000
175	C	176	TYR	0	0.049	0.018	49.172	0.000	0.000	0.000	0.000	0.000	0.000
176	C	177	VAL	0	-0.065	-0.024	55.637	0.002	0.002	0.000	0.000	0.000	0.000
177	C	178	VAL	0	0.002	-0.006	57.500	-0.002	-0.002	0.000	0.000	0.000	0.000
178	C	179	VAL	0	-0.025	-0.009	56.933	0.002	0.002	0.000	0.000	0.000	0.000
179	C	180	ALA	0	0.043	0.028	59.885	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	181	ARG	1	0.871	0.947	62.116	0.030	0.030	0.000	0.000	0.000	0.000
181	C	182	ARG	1	0.759	0.819	63.232	0.024	0.024	0.000	0.000	0.000	0.000
182	C	183	ASP	-1	-0.944	-0.959	66.235	-0.023	-0.023	0.000	0.000	0.000	0.000
183	C	184	HIS	0	-0.034	-0.010	64.320	0.001	0.001	0.000	0.000	0.000	0.000
184	C	185	PRO	0	-0.015	-0.015	67.644	0.001	0.001	0.000	0.000	0.000	0.000
185	C	186	ARG	1	0.703	0.808	66.212	0.031	0.031	0.000	0.000	0.000	0.000
186	C	187	LEU	0	-0.018	0.003	65.449	0.000	0.000	0.000	0.000	0.000	0.000
187	C	188	ALA	0	0.028	0.016	70.146	0.000	0.000	0.000	0.000	0.000	0.000
188	C	189	GLY	0	-0.026	-0.021	70.675	0.001	0.001	0.000	0.000	0.000	0.000
189	C	190	ALA	0	-0.016	-0.008	67.127	-0.001	-0.001	0.000	0.000	0.000	0.000
190	C	191	PRO	0	0.011	0.025	64.522	0.000	0.000	0.000	0.000	0.000	0.000
191	C	192	THR	0	0.055	0.027	67.387	0.000	0.000	0.000	0.000	0.000	0.000
192	C	193	LEU	0	0.046	-0.002	63.331	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	194	GLU	-1	-0.964	-0.977	65.806	-0.028	-0.028	0.000	0.000	0.000	0.000
194	C	195	GLY	0	0.062	0.027	67.500	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	196	TYR	0	-0.039	-0.049	57.810	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	197	LEU	0	-0.044	-0.041	61.410	-0.001	-0.001	0.000	0.000	0.000	0.000
197	C	198	ALA	0	-0.003	0.028	63.848	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	199	GLU	-1	-0.770	-0.836	62.923	-0.032	-0.032	0.000	0.000	0.000	0.000
199	C	200	ARG	1	0.794	0.864	57.579	0.043	0.043	0.000	0.000	0.000	0.000
200	C	201	HIS	0	-0.012	-0.012	56.424	0.000	0.000	0.000	0.000	0.000	0.000
201	C	202	ALA	0	-0.009	0.005	53.496	-0.002	-0.002	0.000	0.000	0.000	0.000
202	C	203	VAL	0	-0.049	-0.041	49.479	0.002	0.002	0.000	0.000	0.000	0.000
203	C	204	VAL	0	0.017	-0.004	46.094	-0.002	-0.002	0.000	0.000	0.000	0.000
204	C	205	THR	0	-0.001	-0.001	44.437	0.002	0.002	0.000	0.000	0.000	0.000
205	C	206	PRO	0	-0.065	-0.037	41.453	-0.003	-0.003	0.000	0.000	0.000	0.000
206	C	207	TRP	0	-0.028	-0.007	36.777	0.001	0.001	0.000	0.000	0.000	0.000
207	C	208	ASN	0	-0.071	-0.038	38.036	-0.001	-0.001	0.000	0.000	0.000	0.000
208	C	209	GLU	-1	-0.798	-0.897	41.442	-0.072	-0.072	0.000	0.000	0.000	0.000
209	C	210	ASP	-1	-0.855	-0.921	43.020	-0.080	-0.080	0.000	0.000	0.000	0.000
210	C	211	SER	0	-0.046	-0.019	45.903	0.003	0.003	0.000	0.000	0.000	0.000
211	C	212	GLY	0	0.087	0.036	47.091	-0.002	-0.002	0.000	0.000	0.000	0.000
212	C	213	VAL	0	-0.018	-0.025	47.842	0.000	0.000	0.000	0.000	0.000	0.000
213	C	214	ILE	0	0.002	0.002	49.352	0.002	0.002	0.000	0.000	0.000	0.000
214	C	215	ASP	-1	-0.770	-0.861	51.395	-0.049	-0.049	0.000	0.000	0.000	0.000
215	C	216	ARG	1	0.869	0.926	45.204	0.063	0.063	0.000	0.000	0.000	0.000
216	C	217	LEU	0	-0.022	-0.004	51.676	0.001	0.001	0.000	0.000	0.000	0.000
217	C	218	LEU	0	0.006	-0.002	54.108	0.001	0.001	0.000	0.000	0.000	0.000
218	C	219	ALA	0	0.028	0.022	53.777	0.001	0.001	0.000	0.000	0.000	0.000
219	C	220	ARG	1	0.818	0.919	50.250	0.045	0.045	0.000	0.000	0.000	0.000
220	C	221	SER	0	-0.028	-0.006	56.525	0.002	0.002	0.000	0.000	0.000	0.000
221	C	222	GLY	0	-0.031	-0.017	58.817	0.001	0.001	0.000	0.000	0.000	0.000
222	C	223	LEU	0	-0.036	-0.004	59.428	0.000	0.000	0.000	0.000	0.000	0.000
223	C	224	ARG	1	0.976	0.972	56.663	0.045	0.045	0.000	0.000	0.000	0.000
224	C	225	ARG	1	0.827	0.890	53.109	0.047	0.047	0.000	0.000	0.000	0.000
225	C	226	GLU	-1	-0.831	-0.888	57.415	-0.046	-0.046	0.000	0.000	0.000	0.000
226	C	227	VAL	0	0.023	0.014	52.215	0.001	0.001	0.000	0.000	0.000	0.000
227	C	228	ALA	0	-0.020	-0.001	55.635	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	229	VAL	0	-0.027	-0.017	50.655	-0.002	-0.002	0.000	0.000	0.000	0.000
229	C	230	GLN	0	-0.006	0.002	47.830	0.001	0.001	0.000	0.000	0.000	0.000
230	C	231	LEU	0	-0.008	-0.009	46.197	-0.002	-0.002	0.000	0.000	0.000	0.000
231	C	232	PRO	0	0.008	0.014	41.884	0.003	0.003	0.000	0.000	0.000	0.000
232	C	233	THR	0	-0.066	-0.045	44.003	0.001	0.001	0.000	0.000	0.000	0.000
233	C	234	VAL	0	0.046	-0.009	45.610	0.001	0.001	0.000	0.000	0.000	0.000
234	C	235	LEU	0	-0.008	-0.008	46.766	0.002	0.002	0.000	0.000	0.000	0.000
235	C	236	ALA	0	0.016	0.012	48.098	0.002	0.002	0.000	0.000	0.000	0.000
236	C	237	ALA	0	0.012	0.008	49.818	0.001	0.001	0.000	0.000	0.000	0.000
237	C	238	LEU	0	-0.014	-0.003	51.683	0.002	0.002	0.000	0.000	0.000	0.000
238	C	239	PHE	0	0.014	-0.001	52.340	0.002	0.002	0.000	0.000	0.000	0.000
239	C	240	LEU	0	-0.003	0.007	52.823	0.001	0.001	0.000	0.000	0.000	0.000
240	C	241	ALA	0	-0.025	-0.013	55.403	0.001	0.001	0.000	0.000	0.000	0.000
241	C	242	GLY	0	0.053	0.017	57.873	0.001	0.001	0.000	0.000	0.000	0.000
242	C	243	SER	0	-0.070	-0.021	58.385	0.002	0.002	0.000	0.000	0.000	0.000
243	C	244	THR	0	-0.066	-0.048	58.333	-0.001	-0.001	0.000	0.000	0.000	0.000
244	C	245	ASP	-1	-0.771	-0.890	61.230	-0.030	-0.030	0.000	0.000	0.000	0.000
245	C	246	PHE	0	-0.034	-0.012	56.851	0.000	0.000	0.000	0.000	0.000	0.000
246	C	247	LEU	0	0.035	0.033	59.741	0.001	0.001	0.000	0.000	0.000	0.000
247	C	248	LEU	0	-0.009	0.001	52.435	-0.002	-0.002	0.000	0.000	0.000	0.000
248	C	249	THR	0	-0.006	0.008	55.194	0.002	0.002	0.000	0.000	0.000	0.000
249	C	250	ALA	0	0.029	0.005	52.757	-0.002	-0.002	0.000	0.000	0.000	0.000
250	C	251	PRO	0	0.012	0.019	49.474	0.002	0.002	0.000	0.000	0.000	0.000
251	C	252	ARG	1	0.882	0.925	52.726	0.026	0.026	0.000	0.000	0.000	0.000
252	C	253	HIS	0	-0.040	-0.011	49.878	0.002	0.002	0.000	0.000	0.000	0.000
253	C	254	ALA	0	0.038	0.008	50.578	0.001	0.001	0.000	0.000	0.000	0.000
254	C	255	ALA	0	0.024	0.012	52.558	0.001	0.001	0.000	0.000	0.000	0.000
255	C	256	ARG	1	0.936	0.950	55.925	0.023	0.023	0.000	0.000	0.000	0.000
256	C	257	ALA	0	-0.037	0.000	53.567	0.001	0.001	0.000	0.000	0.000	0.000
257	C	258	LEU	0	0.013	0.002	52.048	0.000	0.000	0.000	0.000	0.000	0.000
258	C	259	ALA	0	-0.021	0.010	56.202	0.000	0.000	0.000	0.000	0.000	0.000
259	C	260	GLU	-1	-0.790	-0.860	59.781	-0.022	-0.022	0.000	0.000	0.000	0.000
260	C	261	ALA	0	-0.048	-0.018	56.788	0.000	0.000	0.000	0.000	0.000	0.000
261	C	262	ALA	0	0.011	-0.007	56.655	-0.001	-0.001	0.000	0.000	0.000	0.000
262	C	263	GLY	0	0.021	0.033	58.738	0.000	0.000	0.000	0.000	0.000	0.000
263	C	264	LEU	0	-0.055	-0.028	57.266	-0.001	-0.001	0.000	0.000	0.000	0.000
264	C	265	ALA	0	-0.002	0.011	61.964	0.001	0.001	0.000	0.000	0.000	0.000
265	C	266	LEU	0	-0.021	-0.025	59.297	-0.001	-0.001	0.000	0.000	0.000	0.000
266	C	267	TYR	0	0.020	0.010	62.295	0.002	0.002	0.000	0.000	0.000	0.000
267	C	268	PRO	0	-0.013	-0.001	62.084	-0.001	-0.001	0.000	0.000	0.000	0.000
268	C	269	ALA	0	0.033	0.013	60.131	0.000	0.000	0.000	0.000	0.000	0.000
269	C	270	PRO	0	-0.045	-0.012	62.288	0.001	0.001	0.000	0.000	0.000	0.000
270	C	271	PHE	0	0.002	-0.019	57.518	0.000	0.000	0.000	0.000	0.000	0.000
271	C	272	ASP	-1	-0.915	-0.948	59.542	-0.029	-0.029	0.000	0.000	0.000	0.000
272	C	273	ILE	0	-0.049	-0.030	54.933	-0.002	-0.002	0.000	0.000	0.000	0.000
273	C	274	PRO	0	0.030	0.020	53.798	0.001	0.001	0.000	0.000	0.000	0.000
274	C	275	PRO	0	-0.036	-0.010	54.327	-0.001	-0.001	0.000	0.000	0.000	0.000
275	C	276	TYR	0	-0.008	-0.002	48.393	-0.001	-0.001	0.000	0.000	0.000	0.000
276	C	277	VAL	0	0.023	-0.014	47.020	0.002	0.002	0.000	0.000	0.000	0.000
277	C	278	LEU	0	-0.090	-0.038	44.590	-0.003	-0.003	0.000	0.000	0.000	0.000
278	C	279	ARG	1	0.808	0.830	41.987	0.041	0.041	0.000	0.000	0.000	0.000
279	C	280	LEU	0	-0.059	-0.010	36.924	-0.003	-0.003	0.000	0.000	0.000	0.000
280	C	281	TYR	0	0.030	0.002	35.787	0.003	0.003	0.000	0.000	0.000	0.000
281	C	282	SER	0	0.050	0.009	33.073	-0.002	-0.002	0.000	0.000	0.000	0.000
282	C	283	HIS	0	0.097	0.038	28.994	0.004	0.004	0.000	0.000	0.000	0.000
283	C	284	VAL	0	-0.016	-0.013	31.350	0.004	0.004	0.000	0.000	0.000	0.000
284	C	285	GLN	0	-0.034	-0.013	26.654	0.008	0.008	0.000	0.000	0.000	0.000
285	C	286	HIS	0	0.012	0.013	24.987	0.015	0.015	0.000	0.000	0.000	0.000
286	C	287	VAL	0	-0.025	-0.031	29.553	0.001	0.001	0.000	0.000	0.000	0.000
287	C	288	GLY	0	-0.014	0.021	30.526	0.003	0.003	0.000	0.000	0.000	0.000
288	C	289	ARG	1	0.710	0.820	22.933	0.025	0.025	0.000	0.000	0.000	0.000
289	C	290	ASP	-1	-0.798	-0.892	30.618	0.008	0.008	0.000	0.000	0.000	0.000
290	C	291	ALA	0	0.003	-0.002	30.128	-0.002	-0.002	0.000	0.000	0.000	0.000
291	C	292	HIS	0	-0.023	-0.035	29.182	0.000	0.000	0.000	0.000	0.000	0.000
292	C	293	ALA	0	0.078	0.039	33.185	-0.002	-0.002	0.000	0.000	0.000	0.000
293	C	294	TRP	0	0.008	0.012	35.449	0.000	0.000	0.000	0.000	0.000	0.000
294	C	295	MET	0	-0.030	-0.010	35.520	0.000	0.000	0.000	0.000	0.000	0.000
295	C	296	ILE	0	0.012	0.005	36.083	-0.001	-0.001	0.000	0.000	0.000	0.000
296	C	297	GLY	0	-0.014	-0.017	39.159	0.000	0.000	0.000	0.000	0.000	0.000
297	C	298	GLN	0	-0.016	-0.001	40.072	0.001	0.001	0.000	0.000	0.000	0.000
298	C	299	LEU	0	0.000	-0.002	40.063	0.000	0.000	0.000	0.000	0.000	0.000
299	C	300	LYS	1	0.961	1.003	43.056	0.018	0.018	0.000	0.000	0.000	0.000
300	C	301	GLY	0	-0.046	0.011	46.448	0.000	0.000	0.000	0.000	0.000	0.000
301	C	302	LEU	0	-0.107	-0.070	44.522	0.001	0.001	0.000	0.000	0.000	0.000
302	C	303	ASP	-1	-0.873	-0.927	48.430	-0.017	-0.017	0.000	0.000	0.000	0.000
303	C	304	ILE	0	-0.052	-0.019	47.149	-0.001	-0.001	0.000	0.000	0.000	0.000
304	C	305	SER	0	-0.023	-0.007	50.821	0.001	0.001	0.000	0.000	0.000	0.000

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