FMO DATABASE

FMODB ID: K3V53

Calculation Name: 3PS0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PS0

Chain ID: A

ChEMBL ID:

UniProt ID: Q97Y91

Base Structure: X-ray

Registration Date: 2023-03-14

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	296
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4047828.66663
FMO2-HF: Nuclear repulsion	3933635.721361
FMO2-HF: Total energy	-114192.945269
FMO2-MP2: Total energy	-114528.431704

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:-1:HIS)

Summations of interaction energy for fragment #1(A:-1: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.
-14.704	-4.469	5.096	-6.086	-9.243	-0.016

Interaction energy analysis for fragmet #1(A:-1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.008

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	1	MET	0	-0.044	0.001	3.444	0.718	3.073	0.022	-1.149	-1.228	0.003
4	A	2	ILE	0	-0.001	0.003	5.823	-0.139	-0.139	0.000	0.000	0.000	0.000
5	A	3	SER	0	0.003	-0.017	9.614	0.303	0.303	0.000	0.000	0.000	0.000
6	A	4	GLY	0	-0.003	-0.008	11.726	-0.058	-0.058	0.000	0.000	0.000	0.000
7	A	5	SER	0	-0.036	-0.016	15.539	0.043	0.043	0.000	0.000	0.000	0.000
8	A	6	VAL	0	0.021	0.010	18.902	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	7	ARG	1	0.773	0.868	22.139	0.108	0.108	0.000	0.000	0.000	0.000
10	A	8	PHE	0	0.024	0.005	23.673	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	9	LEU	0	0.001	0.010	28.382	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	10	VAL	0	-0.005	-0.015	30.281	0.006	0.006	0.000	0.000	0.000	0.000
13	A	11	ASN	0	0.018	0.010	33.094	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	12	LEU	0	0.031	0.003	36.227	0.006	0.006	0.000	0.000	0.000	0.000
15	A	13	GLU	-1	-0.930	-0.948	37.882	0.030	0.030	0.000	0.000	0.000	0.000
16	A	14	SER	0	-0.026	-0.015	35.981	0.005	0.005	0.000	0.000	0.000	0.000
17	A	15	LEU	0	-0.012	0.013	32.199	0.007	0.007	0.000	0.000	0.000	0.000
18	A	16	ASN	0	-0.100	-0.059	35.423	0.008	0.008	0.000	0.000	0.000	0.000
19	A	27	HIS	0	0.016	0.004	34.726	0.005	0.005	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.844	0.905	26.740	-0.156	-0.156	0.000	0.000	0.000	0.000
21	A	29	THR	0	0.006	0.000	32.421	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	30	ALA	0	-0.015	-0.004	28.711	0.010	0.010	0.000	0.000	0.000	0.000
23	A	31	PRO	0	-0.010	0.002	29.550	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	32	VAL	0	0.028	0.013	30.332	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	33	VAL	0	-0.026	-0.027	32.041	0.003	0.003	0.000	0.000	0.000	0.000
26	A	34	LEU	0	0.040	0.044	33.739	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.916	0.946	35.150	0.045	0.045	0.000	0.000	0.000	0.000
28	A	36	THR	0	0.007	-0.006	37.312	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	37	SER	0	0.034	0.001	41.034	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	38	THR	0	-0.018	-0.007	43.696	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	39	GLY	0	0.016	0.018	41.788	0.003	0.003	0.000	0.000	0.000	0.000
32	A	40	TYR	0	-0.015	-0.001	35.012	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	41	LEU	0	0.004	0.010	38.517	0.004	0.004	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.020	0.015	34.656	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	43	ARG	1	0.837	0.916	35.983	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	44	TYR	0	0.042	0.009	32.976	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	45	VAL	0	0.020	0.024	32.008	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	46	PRO	0	0.058	0.021	32.909	0.007	0.007	0.000	0.000	0.000	0.000
39	A	47	VAL	0	-0.048	0.001	27.977	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	48	ILE	0	0.029	0.020	26.235	0.009	0.009	0.000	0.000	0.000	0.000
41	A	49	SER	0	-0.062	-0.057	25.218	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	50	GLY	0	0.109	0.042	21.172	0.000	0.000	0.000	0.000	0.000	0.000
43	A	51	GLU	-1	-0.754	-0.829	21.245	0.217	0.217	0.000	0.000	0.000	0.000
44	A	52	ALA	0	0.002	0.016	22.989	0.014	0.014	0.000	0.000	0.000	0.000
45	A	53	LEU	0	0.032	0.016	21.219	0.003	0.003	0.000	0.000	0.000	0.000
46	A	54	ALA	0	0.045	0.010	19.317	0.012	0.012	0.000	0.000	0.000	0.000
47	A	55	HIS	0	-0.038	0.003	20.372	0.042	0.042	0.000	0.000	0.000	0.000
48	A	56	ALA	0	0.018	0.007	23.512	0.005	0.005	0.000	0.000	0.000	0.000
49	A	57	TYR	0	-0.018	-0.029	14.512	0.045	0.045	0.000	0.000	0.000	0.000
50	A	58	GLN	0	0.003	-0.016	19.020	0.063	0.063	0.000	0.000	0.000	0.000
51	A	59	ALA	0	0.014	0.009	20.791	0.006	0.006	0.000	0.000	0.000	0.000
52	A	60	SER	0	0.035	0.012	21.527	0.003	0.003	0.000	0.000	0.000	0.000
53	A	61	LEU	0	0.005	-0.010	16.505	0.003	0.003	0.000	0.000	0.000	0.000
54	A	62	VAL	0	-0.020	0.000	20.451	0.021	0.021	0.000	0.000	0.000	0.000
55	A	63	ASP	-1	-0.852	-0.899	23.469	0.183	0.183	0.000	0.000	0.000	0.000
56	A	64	ILE	0	-0.056	-0.027	20.031	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	65	ALA	0	0.005	-0.004	20.554	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	66	LYS	1	0.890	0.940	22.180	-0.271	-0.271	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.939	0.981	25.792	-0.138	-0.138	0.000	0.000	0.000	0.000
60	A	68	GLU	-1	-0.885	-0.926	21.211	0.198	0.198	0.000	0.000	0.000	0.000
61	A	69	GLY	0	0.003	0.006	23.979	0.001	0.001	0.000	0.000	0.000	0.000
62	A	70	LEU	0	-0.047	-0.021	18.173	0.020	0.020	0.000	0.000	0.000	0.000
63	A	71	PRO	0	-0.039	-0.001	20.130	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	72	VAL	0	-0.016	-0.020	21.355	0.042	0.042	0.000	0.000	0.000	0.000
65	A	73	GLY	0	0.028	0.016	23.258	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	74	SER	0	-0.034	-0.002	24.940	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	75	LEU	0	0.017	0.003	27.096	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	76	SER	0	-0.030	-0.045	22.581	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	77	SER	0	-0.050	-0.051	25.446	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	78	GLN	0	-0.071	-0.037	27.771	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	79	TYR	0	-0.073	-0.056	26.439	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	80	GLU	-1	-0.874	-0.913	27.720	0.192	0.192	0.000	0.000	0.000	0.000
73	A	81	PHE	0	-0.024	-0.016	23.043	0.021	0.021	0.000	0.000	0.000	0.000
74	A	82	ILE	0	0.008	-0.015	24.115	0.025	0.025	0.000	0.000	0.000	0.000
75	A	83	LYS	1	0.818	0.924	18.654	-0.529	-0.529	0.000	0.000	0.000	0.000
76	A	84	PHE	0	0.008	-0.013	21.298	0.027	0.027	0.000	0.000	0.000	0.000
77	A	85	SER	0	0.007	-0.003	23.543	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	86	THR	0	0.004	-0.024	24.487	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	87	ASP	-1	-0.759	-0.876	27.708	0.248	0.248	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.926	-0.939	29.506	0.195	0.195	0.000	0.000	0.000	0.000
81	A	89	ALA	0	0.010	0.012	27.049	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	90	LEU	0	-0.028	-0.005	23.801	0.010	0.010	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.938	0.971	27.444	-0.176	-0.176	0.000	0.000	0.000	0.000
84	A	92	ILE	0	-0.031	-0.012	30.430	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	93	GLU	-1	-0.802	-0.879	25.540	0.309	0.309	0.000	0.000	0.000	0.000
86	A	94	GLY	0	-0.033	0.006	27.353	0.010	0.010	0.000	0.000	0.000	0.000
87	A	95	ILE	0	-0.050	-0.016	22.267	0.007	0.007	0.000	0.000	0.000	0.000
88	A	96	LYS	1	0.805	0.884	25.692	-0.228	-0.228	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.721	-0.835	24.614	0.252	0.252	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.056	-0.027	21.239	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.823	0.910	23.662	-0.250	-0.250	0.000	0.000	0.000	0.000
92	A	100	ASP	-1	-0.797	-0.906	23.506	0.218	0.218	0.000	0.000	0.000	0.000
93	A	101	TYR	0	0.018	-0.012	20.782	0.018	0.018	0.000	0.000	0.000	0.000
94	A	102	ASN	0	-0.018	0.002	19.313	0.030	0.030	0.000	0.000	0.000	0.000
95	A	103	ASP	-1	-0.802	-0.875	19.239	0.306	0.306	0.000	0.000	0.000	0.000
96	A	104	ALA	0	0.019	0.016	17.500	0.024	0.024	0.000	0.000	0.000	0.000
97	A	105	ARG	1	0.840	0.896	9.237	-0.620	-0.620	0.000	0.000	0.000	0.000
98	A	106	ARG	1	0.689	0.800	15.941	-0.277	-0.277	0.000	0.000	0.000	0.000
99	A	107	PHE	0	0.039	0.014	18.899	0.026	0.026	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-0.689	-0.796	11.857	1.189	1.189	0.000	0.000	0.000	0.000
101	A	109	VAL	0	0.018	0.005	13.880	0.051	0.051	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.836	-0.902	16.104	0.329	0.329	0.000	0.000	0.000	0.000
103	A	111	VAL	0	0.003	-0.001	18.107	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	112	MET	0	-0.061	-0.010	10.973	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.039	-0.018	16.625	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.808	0.904	18.872	-0.344	-0.344	0.000	0.000	0.000	0.000
107	A	115	ASP	-1	-0.733	-0.878	19.810	0.427	0.427	0.000	0.000	0.000	0.000
108	A	116	VAL	0	0.016	0.010	15.937	0.083	0.083	0.000	0.000	0.000	0.000
109	A	117	ILE	0	-0.018	-0.009	16.630	0.084	0.084	0.000	0.000	0.000	0.000
110	A	118	ALA	0	0.006	0.008	17.653	0.037	0.037	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.830	-0.878	12.135	1.500	1.500	0.000	0.000	0.000	0.000
112	A	120	VAL	0	0.048	0.018	12.263	0.220	0.220	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.046	0.020	13.100	0.058	0.058	0.000	0.000	0.000	0.000
114	A	122	GLY	0	-0.025	-0.003	14.832	-0.057	-0.057	0.000	0.000	0.000	0.000
115	A	123	PHE	0	-0.002	-0.017	15.505	-0.103	-0.103	0.000	0.000	0.000	0.000
116	A	124	MET	0	-0.036	-0.044	17.531	0.056	0.056	0.000	0.000	0.000	0.000
117	A	125	TYR	0	-0.049	-0.020	20.122	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	126	ALA	0	-0.034	-0.020	22.179	0.011	0.011	0.000	0.000	0.000	0.000
119	A	127	GLY	0	0.084	0.033	24.991	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	128	GLY	0	-0.023	-0.010	26.567	0.000	0.000	0.000	0.000	0.000	0.000
121	A	129	ALA	0	-0.001	-0.002	22.820	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	130	PRO	0	-0.027	-0.006	21.641	0.023	0.023	0.000	0.000	0.000	0.000
123	A	131	VAL	0	-0.011	-0.001	16.480	0.021	0.021	0.000	0.000	0.000	0.000
124	A	132	ARG	1	0.930	0.963	16.166	-0.529	-0.529	0.000	0.000	0.000	0.000
125	A	133	ARG	1	0.734	0.873	9.377	-1.654	-1.654	0.000	0.000	0.000	0.000
126	A	134	THR	0	0.009	-0.011	10.508	-0.059	-0.059	0.000	0.000	0.000	0.000
127	A	135	SER	0	-0.031	-0.025	11.762	0.231	0.231	0.000	0.000	0.000	0.000
128	A	136	ARG	1	0.814	0.893	7.411	-2.421	-2.421	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.003	0.026	9.665	-0.100	-0.100	0.000	0.000	0.000	0.000
130	A	138	LYS	1	0.779	0.893	7.729	-1.017	-1.017	0.000	0.000	0.000	0.000
131	A	139	LEU	0	0.034	0.010	13.816	-0.095	-0.095	0.000	0.000	0.000	0.000
132	A	140	GLY	0	-0.005	0.004	17.094	0.018	0.018	0.000	0.000	0.000	0.000
133	A	141	TYR	0	-0.040	-0.056	19.070	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	142	MET	0	-0.028	0.014	22.860	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	143	ILE	0	-0.018	-0.014	24.848	0.009	0.009	0.000	0.000	0.000	0.000
136	A	144	PRO	0	0.034	0.009	27.442	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	145	ALA	0	-0.009	-0.009	28.279	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	146	LEU	0	-0.056	-0.033	29.171	0.002	0.002	0.000	0.000	0.000	0.000
139	A	147	ARG	1	0.885	0.918	30.651	0.064	0.064	0.000	0.000	0.000	0.000
140	A	148	GLY	0	-0.030	-0.027	31.918	0.007	0.007	0.000	0.000	0.000	0.000
141	A	149	ASP	-1	-0.916	-0.958	34.672	-0.058	-0.058	0.000	0.000	0.000	0.000
142	A	150	GLU	-1	-0.921	-0.964	37.847	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	151	ILE	0	-0.017	0.002	32.893	0.007	0.007	0.000	0.000	0.000	0.000
144	A	152	PRO	0	-0.026	-0.031	36.761	0.005	0.005	0.000	0.000	0.000	0.000
145	A	153	ALA	0	0.071	0.047	39.210	0.005	0.005	0.000	0.000	0.000	0.000
146	A	154	GLN	0	0.020	0.001	36.420	0.002	0.002	0.000	0.000	0.000	0.000
147	A	155	LEU	0	-0.056	-0.038	33.908	0.005	0.005	0.000	0.000	0.000	0.000
148	A	156	GLU	-1	-0.827	-0.908	37.969	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	157	ALA	0	0.026	0.032	41.119	0.003	0.003	0.000	0.000	0.000	0.000
150	A	158	GLN	0	0.008	0.006	34.500	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	159	PHE	0	-0.004	-0.020	34.037	0.005	0.005	0.000	0.000	0.000	0.000
152	A	160	HIS	0	0.005	0.000	39.884	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	161	VAL	0	-0.059	-0.023	38.252	0.003	0.003	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.926	0.940	41.680	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	163	PHE	0	-0.002	0.007	36.874	0.002	0.002	0.000	0.000	0.000	0.000
156	A	164	SER	0	-0.035	-0.018	42.627	0.000	0.000	0.000	0.000	0.000	0.000
157	A	173	ALA	0	0.015	0.008	55.156	0.000	0.000	0.000	0.000	0.000	0.000
158	A	174	ILE	0	-0.054	-0.033	47.278	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	175	PHE	0	0.006	0.001	49.922	0.001	0.001	0.000	0.000	0.000	0.000
160	A	176	ASN	0	0.011	0.004	46.858	0.003	0.003	0.000	0.000	0.000	0.000
161	A	177	VAL	0	-0.022	0.007	41.638	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	178	GLU	-1	-0.938	-0.958	44.204	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	179	VAL	0	-0.008	0.000	39.771	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	180	SER	0	0.025	0.006	41.588	0.002	0.002	0.000	0.000	0.000	0.000
165	A	181	SER	0	-0.067	-0.044	36.501	0.003	0.003	0.000	0.000	0.000	0.000
166	A	182	ALA	0	0.058	0.034	34.316	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	183	LEU	0	0.031	0.023	31.041	0.003	0.003	0.000	0.000	0.000	0.000
168	A	184	TYR	0	-0.050	-0.047	27.888	0.004	0.004	0.000	0.000	0.000	0.000
169	A	185	THR	0	-0.034	-0.021	23.562	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	186	PHE	0	-0.003	-0.006	19.256	0.021	0.021	0.000	0.000	0.000	0.000
171	A	187	SER	0	0.057	0.030	16.508	-0.032	-0.032	0.000	0.000	0.000	0.000
172	A	188	PHE	0	-0.025	-0.011	13.426	0.063	0.063	0.000	0.000	0.000	0.000
173	A	189	GLU	-1	-0.721	-0.820	7.280	0.336	0.336	0.000	0.000	0.000	0.000
174	A	190	LEU	0	0.010	0.004	9.370	0.224	0.224	0.000	0.000	0.000	0.000
175	A	191	ASH	0	-0.028	-0.052	4.754	-0.632	-0.555	-0.001	-0.002	-0.074	0.000
176	A	192	GLU	-1	-0.785	-0.908	5.754	0.510	0.510	0.000	0.000	0.000	0.000
177	A	193	ASP	-1	-0.778	-0.886	2.356	-2.615	0.973	1.758	-2.224	-3.122	-0.012
178	A	194	LEU	0	-0.059	-0.028	2.600	-2.141	-0.299	1.629	-1.003	-2.469	0.012
179	A	195	ILE	0	-0.002	0.016	5.425	-1.534	-1.486	-0.001	-0.002	-0.045	0.000
180	A	196	ALA	0	-0.007	-0.019	8.883	0.186	0.186	0.000	0.000	0.000	0.000
181	A	197	VAL	0	-0.011	-0.002	4.559	-0.528	-0.452	-0.001	-0.001	-0.073	0.000
182	A	198	PRO	0	-0.032	-0.007	7.764	0.197	0.197	0.000	0.000	0.000	0.000
183	A	199	SER	0	-0.027	-0.050	7.609	0.427	0.427	0.000	0.000	0.000	0.000
184	A	200	THR	0	-0.062	-0.042	9.410	-0.153	-0.153	0.000	0.000	0.000	0.000
185	A	201	PHE	0	-0.007	0.000	11.745	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	202	GLY	0	0.020	-0.002	13.314	0.008	0.008	0.000	0.000	0.000	0.000
187	A	203	GLU	-1	-0.907	-0.944	13.974	0.185	0.185	0.000	0.000	0.000	0.000
188	A	204	LYS	1	0.837	0.920	13.616	-0.316	-0.316	0.000	0.000	0.000	0.000
189	A	205	VAL	0	0.038	0.015	14.961	-0.049	-0.049	0.000	0.000	0.000	0.000
190	A	206	LYS	1	0.827	0.876	16.603	-0.243	-0.243	0.000	0.000	0.000	0.000
191	A	207	GLY	0	0.033	0.004	18.041	0.001	0.001	0.000	0.000	0.000	0.000
192	A	208	GLU	-1	-0.692	-0.832	11.667	0.671	0.671	0.000	0.000	0.000	0.000
193	A	209	GLU	-1	-0.818	-0.876	13.760	0.375	0.375	0.000	0.000	0.000	0.000
194	A	210	GLU	-1	-0.813	-0.875	16.145	0.398	0.398	0.000	0.000	0.000	0.000
195	A	211	LEU	0	-0.011	0.000	12.743	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	212	GLU	-1	-0.838	-0.908	9.970	1.402	1.402	0.000	0.000	0.000	0.000
197	A	213	ARG	1	0.827	0.896	13.067	-0.389	-0.389	0.000	0.000	0.000	0.000
198	A	214	GLN	0	0.003	-0.002	16.203	0.000	0.000	0.000	0.000	0.000	0.000
199	A	215	LYS	1	0.858	0.939	7.396	-2.107	-2.107	0.000	0.000	0.000	0.000
200	A	216	ALA	0	0.033	0.015	12.926	0.012	0.012	0.000	0.000	0.000	0.000
201	A	217	LYS	1	0.844	0.913	14.018	-0.339	-0.339	0.000	0.000	0.000	0.000
202	A	218	ARG	1	0.788	0.870	13.779	-0.827	-0.827	0.000	0.000	0.000	0.000
203	A	219	VAL	0	0.036	0.018	9.417	-0.036	-0.036	0.000	0.000	0.000	0.000
204	A	220	LYS	1	0.854	0.922	12.120	-0.235	-0.235	0.000	0.000	0.000	0.000
205	A	221	SER	0	-0.035	-0.033	15.103	-0.088	-0.088	0.000	0.000	0.000	0.000
206	A	222	ALA	0	0.020	0.007	12.540	-0.047	-0.047	0.000	0.000	0.000	0.000
207	A	223	ILE	0	0.002	0.009	11.079	-0.052	-0.052	0.000	0.000	0.000	0.000
208	A	224	LYS	1	0.863	0.931	14.418	-0.241	-0.241	0.000	0.000	0.000	0.000
209	A	225	ALA	0	0.007	0.008	17.162	-0.036	-0.036	0.000	0.000	0.000	0.000
210	A	226	LEU	0	-0.034	-0.012	13.431	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	227	TYR	0	-0.044	-0.035	17.892	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	228	SER	0	0.014	0.007	21.303	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	229	LEU	0	-0.059	-0.016	18.838	0.002	0.002	0.000	0.000	0.000	0.000
214	A	230	LEU	0	-0.029	-0.019	17.878	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	231	SER	0	0.011	-0.002	22.400	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	232	GLY	0	-0.029	0.007	25.653	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	241	PHE	0	0.021	-0.012	27.379	0.000	0.000	0.000	0.000	0.000	0.000
218	A	242	LEU	0	-0.021	-0.008	24.906	0.002	0.002	0.000	0.000	0.000	0.000
219	A	243	PRO	0	0.000	0.018	29.588	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	244	SER	0	0.005	-0.019	31.383	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	245	MET	0	-0.034	-0.007	27.720	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	246	LYS	1	0.958	0.980	30.827	0.022	0.022	0.000	0.000	0.000	0.000
223	A	247	LEU	0	0.036	0.032	24.491	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	248	MET	0	-0.070	-0.022	27.965	0.001	0.001	0.000	0.000	0.000	0.000
225	A	249	SER	0	0.033	-0.003	25.856	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	250	LEU	0	-0.014	0.000	20.305	0.014	0.014	0.000	0.000	0.000	0.000
227	A	251	VAL	0	0.025	0.017	17.573	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	252	VAL	0	-0.011	-0.009	14.576	0.012	0.012	0.000	0.000	0.000	0.000
229	A	253	THR	0	-0.006	-0.015	11.818	0.020	0.020	0.000	0.000	0.000	0.000
230	A	254	LYS	1	0.795	0.894	9.526	0.617	0.617	0.000	0.000	0.000	0.000
231	A	255	THR	0	-0.018	-0.023	6.502	0.500	0.500	0.000	0.000	0.000	0.000
232	A	256	ASP	-1	-0.767	-0.859	3.541	-3.900	-3.516	0.006	-0.130	-0.259	0.000
233	A	257	PHE	0	0.026	0.009	2.400	-5.420	-3.728	1.684	-1.559	-1.817	-0.019
234	A	258	PRO	0	0.005	-0.016	3.803	0.401	0.574	0.000	-0.016	-0.156	0.000
235	A	259	PHE	0	0.012	0.010	6.149	0.334	0.334	0.000	0.000	0.000	0.000
236	A	260	MET	0	0.007	0.014	9.352	0.097	0.097	0.000	0.000	0.000	0.000
237	A	261	PRO	0	0.025	0.013	12.668	0.016	0.016	0.000	0.000	0.000	0.000
238	A	262	GLU	-1	-0.807	-0.876	15.859	-0.236	-0.236	0.000	0.000	0.000	0.000
239	A	263	PRO	0	-0.007	-0.012	19.344	0.012	0.012	0.000	0.000	0.000	0.000
240	A	264	ALA	0	0.042	0.032	21.529	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	265	HIS	0	-0.025	-0.008	24.353	0.013	0.013	0.000	0.000	0.000	0.000
242	A	266	ASP	-1	-0.807	-0.905	26.374	-0.126	-0.126	0.000	0.000	0.000	0.000
243	A	267	ASP	-1	-0.756	-0.851	26.874	-0.097	-0.097	0.000	0.000	0.000	0.000
244	A	268	ASP	-1	-0.796	-0.890	26.954	-0.189	-0.189	0.000	0.000	0.000	0.000
245	A	269	TYR	0	-0.049	-0.027	21.415	-0.033	-0.033	0.000	0.000	0.000	0.000
246	A	270	ILE	0	0.023	0.030	21.434	-0.044	-0.044	0.000	0.000	0.000	0.000
247	A	271	LYS	1	0.836	0.884	21.139	0.137	0.137	0.000	0.000	0.000	0.000
248	A	272	THR	0	-0.027	-0.018	21.413	-0.033	-0.033	0.000	0.000	0.000	0.000
249	A	273	THR	0	-0.001	-0.006	16.296	-0.041	-0.041	0.000	0.000	0.000	0.000
250	A	274	ILE	0	0.007	0.007	16.968	-0.086	-0.086	0.000	0.000	0.000	0.000
251	A	275	MET	0	-0.027	0.010	17.796	-0.058	-0.058	0.000	0.000	0.000	0.000
252	A	276	ARG	1	0.763	0.834	14.769	0.371	0.371	0.000	0.000	0.000	0.000
253	A	277	LEU	0	-0.004	0.015	11.648	-0.067	-0.067	0.000	0.000	0.000	0.000
254	A	278	GLY	0	0.018	0.007	13.188	-0.124	-0.124	0.000	0.000	0.000	0.000
255	A	279	LYS	1	0.881	0.926	14.930	0.351	0.351	0.000	0.000	0.000	0.000
256	A	280	ALA	0	0.019	0.011	11.087	0.008	0.008	0.000	0.000	0.000	0.000
257	A	281	LYS	1	0.882	0.953	10.080	1.066	1.066	0.000	0.000	0.000	0.000
258	A	282	GLY	0	-0.013	-0.004	10.971	-0.042	-0.042	0.000	0.000	0.000	0.000
259	A	283	VAL	0	-0.052	-0.036	12.858	0.022	0.022	0.000	0.000	0.000	0.000
260	A	284	LEU	0	-0.039	-0.015	7.833	0.086	0.086	0.000	0.000	0.000	0.000
261	A	285	ASN	0	-0.070	-0.027	8.008	-0.091	-0.091	0.000	0.000	0.000	0.000
262	A	286	GLY	0	0.029	0.043	6.849	-0.131	-0.131	0.000	0.000	0.000	0.000
263	A	287	ASN	0	-0.047	-0.056	7.097	0.717	0.717	0.000	0.000	0.000	0.000
264	A	288	LEU	0	-0.084	-0.043	7.245	0.487	0.487	0.000	0.000	0.000	0.000
265	A	289	ALA	0	0.038	-0.008	8.619	-0.284	-0.284	0.000	0.000	0.000	0.000
266	A	290	LYS	1	0.839	0.945	11.285	0.765	0.765	0.000	0.000	0.000	0.000
267	A	291	ALA	0	0.048	0.015	13.373	-0.079	-0.079	0.000	0.000	0.000	0.000
268	A	292	TYR	0	-0.033	-0.022	14.630	0.024	0.024	0.000	0.000	0.000	0.000
269	A	293	VAL	0	0.024	0.010	18.947	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	294	ILE	0	0.017	0.020	22.012	0.013	0.013	0.000	0.000	0.000	0.000
271	A	295	ASN	0	-0.021	-0.030	25.008	0.010	0.010	0.000	0.000	0.000	0.000
272	A	296	ASN	0	-0.055	-0.024	28.061	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	297	GLU	-1	-0.825	-0.886	29.267	-0.078	-0.078	0.000	0.000	0.000	0.000
274	A	298	GLY	0	0.002	0.000	31.451	0.005	0.005	0.000	0.000	0.000	0.000
275	A	299	ILE	0	-0.032	0.005	26.594	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	300	GLU	-1	-0.824	-0.895	29.231	-0.160	-0.160	0.000	0.000	0.000	0.000
277	A	301	VAL	0	-0.046	-0.033	23.957	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	302	GLY	0	0.045	0.015	24.382	-0.026	-0.026	0.000	0.000	0.000	0.000
279	A	303	GLU	-1	-0.908	-0.963	25.567	-0.208	-0.208	0.000	0.000	0.000	0.000
280	A	304	GLY	0	-0.048	-0.023	23.770	-0.026	-0.026	0.000	0.000	0.000	0.000
281	A	305	VAL	0	-0.018	-0.001	20.413	-0.033	-0.033	0.000	0.000	0.000	0.000
282	A	306	THR	0	-0.030	-0.027	19.046	0.038	0.038	0.000	0.000	0.000	0.000
283	A	307	VAL	0	0.000	0.000	21.856	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	308	LEU	0	-0.074	-0.028	20.527	0.001	0.001	0.000	0.000	0.000	0.000
285	A	309	SER	0	-0.001	0.003	25.010	0.007	0.007	0.000	0.000	0.000	0.000
286	A	310	THR	0	-0.040	-0.028	26.017	0.015	0.015	0.000	0.000	0.000	0.000
287	A	311	VAL	0	0.030	0.005	21.716	-0.020	-0.020	0.000	0.000	0.000	0.000
288	A	312	GLU	-1	-0.800	-0.893	21.831	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	313	ASP	-1	-0.842	-0.908	22.450	-0.097	-0.097	0.000	0.000	0.000	0.000
290	A	314	LEU	0	-0.004	-0.008	17.422	-0.025	-0.025	0.000	0.000	0.000	0.000
291	A	315	VAL	0	0.003	-0.002	17.876	-0.025	-0.025	0.000	0.000	0.000	0.000
292	A	316	VAL	0	0.025	0.014	17.485	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	317	LYS	1	0.873	0.909	17.997	0.219	0.219	0.000	0.000	0.000	0.000
294	A	318	LEU	0	-0.028	0.012	13.186	-0.108	-0.108	0.000	0.000	0.000	0.000
295	A	319	GLU	-1	-0.837	-0.913	13.033	0.074	0.074	0.000	0.000	0.000	0.000
296	A	320	GLU	-1	-0.897	-0.913	12.896	-0.352	-0.352	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:HIS)