FMO DATABASE

FMODB ID: 49R3N

Calculation Name: 3HC7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HC7

Chain ID: A

ChEMBL ID:

UniProt ID: O64205

Base Structure: X-ray

Registration Date: 2023-06-21

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3378203.418201
FMO2-HF: Nuclear repulsion	3280158.776185
FMO2-HF: Total energy	-98044.642017
FMO2-MP2: Total energy	-98335.006346

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-29.822	-20.434	10.368	-9.503	-10.25	-0.056

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.016

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	4	PRO	0	0.084	0.062	3.810	0.177	2.766	-0.003	-1.314	-1.271	0.007
4	A	5	TRP	0	0.017	0.009	5.629	0.312	0.312	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.001	0.011	8.309	-0.101	-0.101	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.007	0.006	10.679	0.030	0.030	0.000	0.000	0.000	0.000
7	A	8	THR	0	0.013	0.013	14.719	0.003	0.003	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.002	-0.002	18.225	0.001	0.001	0.000	0.000	0.000	0.000
9	A	10	HIS	0	0.051	0.030	21.670	0.001	0.001	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.050	0.037	24.716	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.049	-0.042	28.045	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.005	-0.010	31.287	0.003	0.003	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.056	-0.013	26.926	0.003	0.003	0.000	0.000	0.000	0.000
14	A	15	PRO	0	-0.043	-0.024	27.458	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.844	-0.916	25.404	-0.062	-0.062	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.027	-0.004	21.243	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.004	-0.001	19.374	0.000	0.000	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.023	0.032	22.633	0.007	0.007	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.029	-0.029	24.818	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.050	0.021	26.209	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.036	0.033	24.458	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.005	0.015	20.815	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.007	0.012	19.838	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.901	-0.973	20.432	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.015	-0.015	18.290	0.005	0.005	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.013	0.004	16.041	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.814	0.887	16.284	0.048	0.048	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.816	-0.870	18.649	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.004	-0.007	13.761	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.033	0.032	12.713	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.825	-0.869	12.009	0.034	0.034	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.051	-0.025	9.010	0.042	0.042	0.000	0.000	0.000	0.000
33	A	34	TYR	0	-0.020	-0.020	7.999	-0.210	-0.210	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.698	0.818	2.909	-2.657	-1.299	0.094	-0.651	-0.801	0.006
35	A	36	TRP	0	0.021	-0.010	9.410	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.040	-0.025	12.616	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.017	0.005	14.215	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.014	0.004	16.732	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.045	0.005	19.780	0.012	0.012	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.095	-0.066	22.742	0.004	0.004	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.005	-0.021	24.833	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.022	-0.016	26.659	0.004	0.004	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.018	0.037	28.102	0.005	0.005	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.016	-0.003	29.878	0.005	0.005	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.056	0.011	33.612	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.021	0.009	36.033	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.023	-0.007	37.139	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	MET	0	0.034	0.006	32.706	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	TRP	0	0.043	0.045	30.880	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.022	0.007	31.867	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.072	-0.046	30.216	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.039	0.002	27.756	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.882	-0.945	27.043	-0.088	-0.088	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.876	0.942	26.750	0.074	0.074	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.055	0.030	24.099	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.011	-0.006	22.465	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.028	-0.010	21.887	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.819	-0.890	19.738	-0.174	-0.174	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.004	-0.008	16.690	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.022	-0.011	16.880	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.023	0.002	16.730	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	63	GLN	0	0.006	-0.019	14.678	-0.057	-0.057	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.003	0.007	12.489	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.766	-0.860	11.591	-0.336	-0.336	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.046	-0.007	12.046	-0.078	-0.078	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.832	0.905	8.562	0.159	0.159	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.012	-0.003	7.272	-0.287	-0.287	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.763	-0.846	7.920	-0.782	-0.782	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.066	-0.019	8.056	-0.069	-0.069	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.815	-0.890	1.895	-21.319	-20.847	8.047	-4.655	-3.864	-0.056
71	A	72	PRO	0	0.019	0.001	4.507	0.022	0.049	-0.001	-0.010	-0.016	0.000
72	A	73	TYR	0	-0.022	-0.007	2.912	0.522	1.704	0.157	-0.443	-0.895	0.001
73	A	74	ALA	0	-0.026	0.016	2.407	-4.993	-1.655	2.004	-2.422	-2.920	-0.016
74	A	75	ASP	-1	-0.796	-0.899	3.618	-1.732	-1.310	0.070	-0.008	-0.483	0.002
75	A	76	PHE	0	-0.033	-0.041	6.251	0.310	0.310	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.035	0.023	9.353	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.029	-0.011	12.689	0.017	0.017	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.019	0.014	15.958	0.007	0.007	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.040	0.022	18.958	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.050	-0.043	22.304	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.089	0.042	25.789	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.020	0.014	28.285	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.038	0.009	24.922	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.050	-0.027	23.856	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.023	0.014	25.184	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.016	0.004	22.156	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.027	-0.002	19.279	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.024	0.016	21.625	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	90	GLN	0	-0.036	-0.051	24.227	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.022	-0.006	18.694	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.016	0.003	18.619	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.819	0.905	21.031	0.079	0.079	0.000	0.000	0.000	0.000
93	A	94	HIS	0	-0.019	-0.037	24.399	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	HIS	0	-0.030	-0.023	20.928	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.064	-0.011	16.258	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.031	0.014	19.460	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	98	PRO	0	-0.020	0.009	21.625	0.006	0.006	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.045	0.015	22.800	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.032	-0.013	23.632	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.026	0.004	22.383	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.829	0.866	19.377	0.196	0.196	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.015	-0.016	15.678	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	104	HIS	0	0.000	0.013	16.439	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.774	0.854	13.351	0.404	0.404	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.024	-0.027	10.895	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.031	0.028	12.564	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	108	HIS	0	-0.018	-0.008	10.603	0.010	0.010	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.799	0.889	6.152	1.140	1.140	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.046	0.000	9.372	-0.076	-0.076	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.854	0.932	8.184	0.510	0.510	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.805	0.918	11.940	0.258	0.258	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.012	-0.002	14.467	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.014	-0.001	17.460	0.014	0.014	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.010	-0.014	20.042	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	TRP	0	0.059	0.029	20.795	0.003	0.003	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.060	0.030	26.445	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	ASN	0	0.007	-0.027	26.246	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.023	0.013	29.155	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	MET	0	-0.069	0.001	27.219	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.818	0.904	28.517	0.051	0.051	0.000	0.000	0.000	0.000
121	A	122	GLN	0	0.009	0.005	27.609	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.828	0.874	30.022	0.044	0.044	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.021	0.022	32.284	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.068	-0.022	23.380	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.030	0.006	28.316	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	127	HIS	0	0.012	0.013	24.072	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.053	0.014	27.564	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.756	-0.869	27.148	-0.042	-0.042	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.954	-0.980	26.288	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	131	TRP	0	0.001	-0.009	30.114	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.043	-0.022	32.666	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	HIS	0	-0.042	-0.023	34.587	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	PRO	0	-0.012	0.013	34.470	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	VAL	0	-0.025	-0.029	30.939	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.014	-0.004	33.075	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.016	0.013	34.513	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.012	-0.018	35.438	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.900	-0.942	36.527	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.001	-0.001	36.021	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.040	-0.034	33.803	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.016	0.030	32.859	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	ILE	0	0.025	0.003	33.758	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.039	-0.026	31.700	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.806	-0.901	34.705	-0.052	-0.052	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.830	-0.875	30.545	-0.085	-0.085	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.866	0.934	30.384	0.052	0.052	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.030	-0.008	24.440	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.897	-0.966	27.342	-0.066	-0.066	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.022	-0.015	26.803	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.042	0.015	22.604	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.846	-0.914	22.713	-0.075	-0.075	0.000	0.000	0.000	0.000
152	A	153	GLN	0	-0.054	-0.033	23.914	0.007	0.007	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.063	-0.021	19.416	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.010	-0.004	16.791	0.006	0.006	0.000	0.000	0.000	0.000
155	A	156	PHE	0	-0.044	-0.003	15.022	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.779	-0.887	15.399	-0.118	-0.118	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.001	-0.014	17.244	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.811	0.898	18.793	0.110	0.110	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.802	-0.904	21.799	-0.085	-0.085	0.000	0.000	0.000	0.000
160	A	161	TYR	0	0.004	0.015	22.043	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.052	0.001	27.167	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	HIS	1	0.786	0.881	30.777	0.042	0.042	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.768	-0.879	34.080	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.021	-0.011	37.504	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.907	-0.931	33.117	-0.049	-0.049	0.000	0.000	0.000	0.000
166	A	167	MET	0	0.061	0.028	36.107	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	168	TYR	0	0.025	-0.002	35.587	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.006	0.018	31.920	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.036	-0.035	33.461	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.008	0.018	36.110	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.840	0.911	38.574	0.027	0.027	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.805	-0.883	38.765	-0.040	-0.040	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.873	-0.934	41.068	-0.029	-0.029	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.818	-0.907	43.692	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.048	-0.010	38.983	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	HIS	0	0.002	-0.012	42.026	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.896	-0.932	45.510	-0.028	-0.028	0.000	0.000	0.000	0.000
178	A	179	TYR	0	0.010	-0.003	46.520	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.775	-0.898	46.954	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.004	0.012	41.550	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.007	-0.002	42.511	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.033	0.010	43.427	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.019	0.016	41.657	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.751	0.862	38.380	0.043	0.043	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.029	-0.002	39.223	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.036	-0.025	39.633	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	MET	0	-0.059	-0.035	33.510	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.883	0.923	35.653	0.050	0.050	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.021	0.020	37.176	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.005	-0.012	38.089	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.008	-0.005	39.158	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	PHE	0	0.034	0.017	41.901	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	ILE	0	0.027	0.002	45.274	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.011	0.001	45.480	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.001	0.006	44.425	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.883	0.921	39.135	0.057	0.057	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.754	-0.869	40.117	-0.055	-0.055	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.075	-0.019	41.789	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	VAL	0	0.054	0.012	43.345	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.002	-0.006	45.171	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.025	-0.002	46.145	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	GLN	0	0.045	0.009	41.012	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.042	-0.011	46.328	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.068	-0.033	49.143	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.979	-0.979	45.972	-0.041	-0.041	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.061	-0.015	47.185	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.036	0.017	49.507	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.049	-0.030	49.851	0.001	0.001	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.794	0.880	52.381	0.028	0.028	0.000	0.000	0.000	0.000
210	A	211	PRO	0	-0.010	0.001	55.259	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	ILE	0	0.089	0.036	53.010	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.013	-0.017	53.599	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.837	-0.910	54.111	-0.025	-0.025	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.062	0.028	50.905	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.059	-0.037	49.597	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.001	0.000	49.912	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.018	0.021	47.593	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.054	0.018	45.797	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	GLY	0	-0.016	-0.010	45.392	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.030	0.021	46.473	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.006	-0.001	41.893	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.020	-0.014	41.676	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	224	ASP	-1	-0.895	-0.940	42.079	-0.032	-0.032	0.000	0.000	0.000	0.000
224	A	225	ALA	0	-0.038	-0.017	42.981	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.021	-0.019	37.010	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	THR	0	-0.045	-0.038	38.108	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	228	PHE	0	-0.039	-0.018	39.425	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.016	-0.026	36.692	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.040	0.004	34.963	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.913	0.944	34.855	0.045	0.045	0.000	0.000	0.000	0.000
231	A	232	SER	0	0.030	0.017	37.862	0.002	0.002	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.914	0.968	38.671	0.024	0.024	0.000	0.000	0.000	0.000
233	A	234	MET	0	0.009	0.033	38.740	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	GLY	0	-0.005	-0.009	39.349	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.788	-0.891	35.254	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.840	0.892	35.562	0.018	0.018	0.000	0.000	0.000	0.000
237	A	238	TRP	0	0.019	0.018	37.257	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	PRO	0	0.083	0.041	35.895	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	HIS	0	0.040	0.035	34.220	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.068	-0.003	31.961	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	242	TYR	0	-0.036	-0.067	28.197	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.027	0.000	27.677	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	ARG	1	0.869	0.894	22.954	0.034	0.034	0.000	0.000	0.000	0.000
244	A	245	TYR	0	-0.003	-0.002	22.681	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	246	PRO	0	0.059	0.046	22.015	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	247	ALA	0	-0.004	-0.002	20.471	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.036	-0.011	18.285	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.867	-0.960	17.290	-0.050	-0.050	0.000	0.000	0.000	0.000
249	A	250	PHE	0	-0.049	-0.001	16.889	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.008	-0.006	13.618	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.796	0.869	12.593	-0.031	-0.031	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.064	-0.020	9.457	-0.066	-0.066	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)