FMO DATABASE

FMODB ID: 4NMYN

Calculation Name: 4HH2-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HH2

Chain ID: A

ChEMBL ID:

UniProt ID: Q3J179

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	375
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4381366.209153
FMO2-HF: Nuclear repulsion	4237187.656873
FMO2-HF: Total energy	-144178.552279
FMO2-MP2: Total energy	-144600.316301

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:5:ACE )

Summations of interaction energy for fragment #1(A:5:ACE )

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.
0.814	2.003	-0.007	-0.563	-0.619	-0.001

Interaction energy analysis for fragmet #1(A:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.005

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	7	LEU	0	-0.002	0.025	3.813	0.567	1.756	-0.007	-0.563	-0.619	-0.001
4	A	8	PRO	0	0.016	0.002	5.890	-0.005	-0.005	0.000	0.000	0.000	0.000
5	A	9	SER	0	-0.002	0.005	9.060	0.128	0.128	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.009	-0.010	10.905	0.010	0.010	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.024	0.012	13.682	0.021	0.021	0.000	0.000	0.000	0.000
8	A	12	PRO	0	0.046	-0.001	16.720	0.010	0.010	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.853	-0.911	18.058	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	14	LEU	0	-0.003	0.004	15.302	0.007	0.007	0.000	0.000	0.000	0.000
11	A	15	VAL	0	-0.039	-0.028	13.137	0.015	0.015	0.000	0.000	0.000	0.000
12	A	16	ARG	1	0.955	0.989	15.469	0.002	0.002	0.000	0.000	0.000	0.000
13	A	17	ASP	-1	-0.873	-0.943	18.730	0.015	0.015	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.058	-0.008	12.669	0.009	0.009	0.000	0.000	0.000	0.000
15	A	19	ILE	0	-0.039	-0.023	14.521	0.032	0.032	0.000	0.000	0.000	0.000
16	A	20	ALA	0	-0.018	-0.008	16.579	0.012	0.012	0.000	0.000	0.000	0.000
17	A	21	THR	0	-0.064	-0.060	18.628	0.000	0.000	0.000	0.000	0.000	0.000
18	A	22	ALA	0	-0.059	-0.012	15.200	0.007	0.007	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.067	-0.023	17.194	0.014	0.014	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.769	-0.872	19.729	0.090	0.090	0.000	0.000	0.000	0.000
21	A	25	ILE	0	-0.012	-0.016	23.163	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	26	SER	0	-0.009	-0.008	20.641	0.014	0.014	0.000	0.000	0.000	0.000
23	A	27	LEU	0	0.014	0.010	22.676	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	28	LEU	0	0.017	0.025	20.649	0.014	0.014	0.000	0.000	0.000	0.000
25	A	29	VAL	0	0.022	0.001	23.594	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	30	SER	0	-0.016	-0.016	24.942	0.007	0.007	0.000	0.000	0.000	0.000
27	A	31	GLN	0	0.050	0.000	26.428	0.008	0.008	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.940	-0.971	27.477	0.050	0.050	0.000	0.000	0.000	0.000
29	A	33	GLY	0	-0.012	0.016	29.660	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.040	-0.015	30.609	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	35	VAL	0	0.026	0.025	28.425	0.005	0.005	0.000	0.000	0.000	0.000
32	A	36	ARG	1	0.813	0.892	23.827	-0.055	-0.055	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.904	-0.954	23.802	0.028	0.028	0.000	0.000	0.000	0.000
34	A	38	VAL	0	-0.028	-0.015	26.184	0.010	0.010	0.000	0.000	0.000	0.000
35	A	39	MET	0	-0.068	-0.034	20.633	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	40	ALA	0	0.011	-0.003	24.515	0.008	0.008	0.000	0.000	0.000	0.000
37	A	41	ASN	0	0.048	0.013	21.811	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	42	PRO	0	-0.044	-0.028	24.096	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	43	HIS	0	-0.037	-0.014	23.507	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	44	HIS	0	-0.038	-0.016	25.506	0.003	0.003	0.000	0.000	0.000	0.000
41	A	45	PRO	0	-0.010	-0.008	27.491	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	46	SER	0	0.032	0.015	30.406	0.004	0.004	0.000	0.000	0.000	0.000
43	A	47	PHE	0	0.054	0.017	27.596	0.002	0.002	0.000	0.000	0.000	0.000
44	A	48	GLY	0	0.006	0.017	32.700	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	49	GLN	0	-0.024	-0.026	33.653	0.001	0.001	0.000	0.000	0.000	0.000
46	A	50	LEU	0	0.036	0.012	30.032	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	51	SER	0	0.021	0.013	32.224	0.002	0.002	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.917	-0.961	33.246	0.026	0.026	0.000	0.000	0.000	0.000
49	A	53	TRP	0	-0.008	-0.023	29.795	0.002	0.002	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.884	-0.926	29.281	0.034	0.034	0.000	0.000	0.000	0.000
51	A	55	GLY	0	-0.027	-0.014	32.128	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	56	ARG	1	0.910	0.962	33.870	-0.032	-0.032	0.000	0.000	0.000	0.000
53	A	57	PRO	0	0.004	-0.005	33.306	0.003	0.003	0.000	0.000	0.000	0.000
54	A	58	LEU	0	0.026	0.004	28.437	0.000	0.000	0.000	0.000	0.000	0.000
55	A	59	GLU	-1	-1.000	-1.021	32.207	0.045	0.045	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.841	-0.920	34.971	0.034	0.034	0.000	0.000	0.000	0.000
57	A	61	VAL	0	-0.030	0.001	32.037	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.057	-0.022	30.325	0.006	0.006	0.000	0.000	0.000	0.000
59	A	63	THR	0	0.123	0.072	34.578	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	64	ALA	0	0.052	0.008	36.107	0.003	0.003	0.000	0.000	0.000	0.000
61	A	65	GLU	-1	-0.940	-0.971	35.431	0.070	0.070	0.000	0.000	0.000	0.000
62	A	66	SER	0	0.030	0.006	32.228	0.006	0.006	0.000	0.000	0.000	0.000
63	A	67	VAL	0	0.035	0.039	32.016	0.006	0.006	0.000	0.000	0.000	0.000
64	A	68	ALA	0	-0.007	-0.009	32.870	0.004	0.004	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.943	0.968	30.528	-0.081	-0.081	0.000	0.000	0.000	0.000
66	A	70	PHE	0	0.046	0.023	25.510	0.007	0.007	0.000	0.000	0.000	0.000
67	A	71	ARG	1	0.972	1.004	28.151	-0.052	-0.052	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.008	0.002	29.719	0.003	0.003	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.854	0.932	25.536	-0.110	-0.110	0.000	0.000	0.000	0.000
70	A	74	SER	0	-0.016	-0.039	24.316	0.008	0.008	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.920	-0.954	24.702	0.089	0.089	0.000	0.000	0.000	0.000
72	A	76	GLY	0	-0.019	-0.005	25.455	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.059	-0.012	19.476	0.010	0.010	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.809	-0.897	19.927	0.104	0.104	0.000	0.000	0.000	0.000
75	A	79	PRO	0	-0.016	-0.008	17.095	0.028	0.028	0.000	0.000	0.000	0.000
76	A	80	GLY	0	-0.022	-0.004	13.223	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.919	0.951	13.883	-0.148	-0.148	0.000	0.000	0.000	0.000
78	A	82	GLY	0	-0.003	0.011	14.803	0.004	0.004	0.000	0.000	0.000	0.000
79	A	83	SER	0	-0.032	-0.009	15.250	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	84	VAL	0	0.012	0.010	17.331	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	85	ALA	0	0.000	0.008	20.720	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	86	VAL	0	-0.069	-0.053	22.264	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.956	-0.968	25.803	0.104	0.104	0.000	0.000	0.000	0.000
84	A	88	LEU	0	-0.088	-0.034	27.516	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	89	ASN	0	0.016	-0.008	30.219	0.000	0.000	0.000	0.000	0.000	0.000
86	A	90	HIS	0	-0.008	0.024	29.335	0.004	0.004	0.000	0.000	0.000	0.000
87	A	91	ILE	0	0.035	0.021	33.545	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	92	ASP	-1	-0.834	-0.914	35.719	0.039	0.039	0.000	0.000	0.000	0.000
89	A	93	PRO	0	0.021	0.012	35.943	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.831	0.934	39.169	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	95	SER	0	-0.032	-0.047	40.560	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	96	PHE	0	-0.073	-0.007	39.355	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.897	-0.950	37.136	0.050	0.050	0.000	0.000	0.000	0.000
94	A	98	PHE	0	-0.046	-0.042	30.051	0.000	0.000	0.000	0.000	0.000	0.000
95	A	99	PRO	0	0.018	0.038	31.378	0.002	0.002	0.000	0.000	0.000	0.000
96	A	100	ILE	0	0.014	0.009	25.479	0.002	0.002	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.938	0.962	20.413	-0.169	-0.169	0.000	0.000	0.000	0.000
98	A	102	TYR	0	0.020	-0.054	22.661	0.013	0.013	0.000	0.000	0.000	0.000
99	A	103	ILE	0	-0.061	-0.034	16.555	0.011	0.011	0.000	0.000	0.000	0.000
100	A	104	LEU	0	-0.027	-0.014	19.367	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	105	HIS	0	0.044	0.012	14.143	0.066	0.066	0.000	0.000	0.000	0.000
102	A	106	ARG	1	0.863	0.923	17.792	-0.137	-0.137	0.000	0.000	0.000	0.000
103	A	107	LEU	0	-0.018	-0.018	15.970	0.024	0.024	0.000	0.000	0.000	0.000
104	A	108	PRO	0	-0.002	-0.023	14.994	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	109	ALA	0	-0.044	-0.002	18.237	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	110	ASP	-1	-0.753	-0.881	20.455	0.057	0.057	0.000	0.000	0.000	0.000
107	A	111	ARG	1	0.847	0.921	21.808	-0.095	-0.095	0.000	0.000	0.000	0.000
108	A	112	SER	0	-0.032	0.007	21.872	0.007	0.007	0.000	0.000	0.000	0.000
109	A	113	ILE	0	0.031	0.000	21.173	0.016	0.016	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.007	0.017	16.268	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	115	MET	0	-0.077	-0.033	19.693	0.018	0.018	0.000	0.000	0.000	0.000
112	A	116	LEU	0	0.021	0.001	15.492	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	117	GLY	0	0.042	0.025	19.803	0.011	0.011	0.000	0.000	0.000	0.000
114	A	118	ARG	1	0.923	0.972	18.050	-0.189	-0.189	0.000	0.000	0.000	0.000
115	A	119	ASP	-1	-0.753	-0.877	23.679	0.064	0.064	0.000	0.000	0.000	0.000
116	A	120	LEU	0	-0.034	-0.017	27.200	0.004	0.004	0.000	0.000	0.000	0.000
117	A	121	ARG	1	0.817	0.892	29.706	-0.059	-0.059	0.000	0.000	0.000	0.000
118	A	122	PRO	0	0.037	0.025	29.913	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	123	ILE	0	0.009	-0.003	28.068	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	124	ALA	0	0.012	0.006	32.663	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	125	GLU	-1	-0.956	-0.971	35.422	0.042	0.042	0.000	0.000	0.000	0.000
122	A	126	VAL	0	0.007	0.002	34.629	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	127	GLN	0	-0.044	-0.017	36.318	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	128	GLN	0	0.059	0.018	38.095	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	129	GLN	0	-0.008	-0.015	39.889	0.000	0.000	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.003	0.007	37.035	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	131	VAL	0	0.006	0.011	41.494	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	132	ALA	0	-0.006	-0.007	43.860	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	133	ALA	0	-0.013	-0.005	43.988	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	134	GLN	0	-0.003	-0.004	42.711	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.002	0.003	46.400	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	136	ALA	0	-0.044	-0.027	49.385	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	137	MET	0	0.036	0.011	46.584	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	138	GLU	-1	-0.918	-0.950	49.206	0.034	0.034	0.000	0.000	0.000	0.000
135	A	139	ARG	1	0.921	0.970	52.039	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	140	ASP	-1	-0.944	-0.972	53.016	0.025	0.025	0.000	0.000	0.000	0.000
137	A	141	TYR	0	0.002	-0.004	53.052	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.941	-0.971	55.008	0.025	0.025	0.000	0.000	0.000	0.000
139	A	143	THR	0	-0.001	-0.005	57.825	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	144	GLN	0	-0.029	-0.007	56.030	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	145	ARG	1	0.916	0.957	57.688	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	146	GLU	-1	-0.929	-0.953	60.510	0.019	0.019	0.000	0.000	0.000	0.000
143	A	147	MET	0	-0.018	-0.025	63.101	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	148	GLU	-1	-0.883	-0.938	60.849	0.021	0.021	0.000	0.000	0.000	0.000
145	A	149	THR	0	-0.016	-0.015	63.986	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.941	0.966	66.116	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	151	TYR	0	-0.070	-0.067	66.696	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	152	ARG	1	0.875	0.937	63.223	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	153	VAL	0	-0.002	0.008	69.355	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	VAL	0	-0.016	-0.008	71.878	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.059	-0.022	71.165	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	156	ASP	-1	-0.979	-0.999	73.048	0.015	0.015	0.000	0.000	0.000	0.000
153	A	157	VAL	0	-0.010	-0.001	74.876	0.000	0.000	0.000	0.000	0.000	0.000
154	A	158	SER	0	-0.059	-0.012	77.378	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	159	ARG	1	0.983	0.965	79.366	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.874	-0.909	80.970	0.011	0.011	0.000	0.000	0.000	0.000
157	A	161	PRO	0	0.005	0.004	80.301	0.000	0.000	0.000	0.000	0.000	0.000
158	A	162	MET	0	-0.015	-0.014	76.581	0.000	0.000	0.000	0.000	0.000	0.000
159	A	163	VAL	0	-0.002	-0.009	74.680	0.000	0.000	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.014	-0.005	69.049	0.000	0.000	0.000	0.000	0.000	0.000
161	A	165	VAL	0	0.013	0.011	71.110	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	SER	0	0.038	0.028	65.680	0.000	0.000	0.000	0.000	0.000	0.000
163	A	167	MET	0	0.010	-0.001	68.476	0.000	0.000	0.000	0.000	0.000	0.000
164	A	168	SER	0	-0.055	-0.016	63.577	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	169	THR	0	0.014	0.001	64.282	0.000	0.000	0.000	0.000	0.000	0.000
166	A	170	GLY	0	0.018	0.014	67.286	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	ARG	1	0.872	0.934	66.820	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	172	ILE	0	-0.035	-0.019	69.603	0.000	0.000	0.000	0.000	0.000	0.000
169	A	173	VAL	0	-0.009	-0.025	65.745	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	ASP	-1	-0.775	-0.870	67.746	0.017	0.017	0.000	0.000	0.000	0.000
171	A	175	LEU	0	-0.051	0.004	70.346	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	176	ASN	0	0.093	0.056	73.349	0.000	0.000	0.000	0.000	0.000	0.000
173	A	177	SER	0	0.049	0.002	75.925	0.000	0.000	0.000	0.000	0.000	0.000
174	A	178	ALA	0	0.064	0.048	78.281	0.000	0.000	0.000	0.000	0.000	0.000
175	A	179	ALA	0	0.035	0.015	78.080	0.000	0.000	0.000	0.000	0.000	0.000
176	A	180	GLY	0	-0.010	-0.005	78.632	0.000	0.000	0.000	0.000	0.000	0.000
177	A	181	LEU	0	0.023	0.017	79.228	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.045	-0.018	82.815	0.000	0.000	0.000	0.000	0.000	0.000
179	A	183	LEU	0	-0.034	-0.030	78.810	0.000	0.000	0.000	0.000	0.000	0.000
180	A	184	GLY	0	-0.030	-0.004	81.822	0.000	0.000	0.000	0.000	0.000	0.000
181	A	185	GLY	0	-0.045	-0.032	78.485	0.000	0.000	0.000	0.000	0.000	0.000
182	A	186	VAL	0	0.063	0.029	74.368	0.000	0.000	0.000	0.000	0.000	0.000
183	A	187	ARG	1	0.919	0.950	68.357	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	188	GLN	0	-0.003	-0.014	67.214	0.000	0.000	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.896	-0.933	70.412	0.014	0.014	0.000	0.000	0.000	0.000
186	A	190	LEU	0	-0.068	-0.036	72.945	0.000	0.000	0.000	0.000	0.000	0.000
187	A	191	LEU	0	0.003	0.010	66.776	0.000	0.000	0.000	0.000	0.000	0.000
188	A	192	GLY	0	0.012	0.013	68.072	0.000	0.000	0.000	0.000	0.000	0.000
189	A	193	ALA	0	-0.014	-0.012	68.746	0.000	0.000	0.000	0.000	0.000	0.000
190	A	194	ALA	0	-0.013	-0.007	72.089	0.000	0.000	0.000	0.000	0.000	0.000
191	A	195	ILE	0	0.082	0.036	73.093	0.000	0.000	0.000	0.000	0.000	0.000
192	A	196	ALA	0	-0.020	-0.021	75.548	0.000	0.000	0.000	0.000	0.000	0.000
193	A	197	GLN	0	-0.071	-0.032	74.701	0.000	0.000	0.000	0.000	0.000	0.000
194	A	198	GLU	-1	-0.781	-0.855	76.762	0.011	0.011	0.000	0.000	0.000	0.000
195	A	199	PHE	0	0.018	-0.001	79.038	0.000	0.000	0.000	0.000	0.000	0.000
196	A	200	GLU	-1	-0.898	-0.947	81.819	0.009	0.009	0.000	0.000	0.000	0.000
197	A	201	GLY	0	0.095	0.050	84.304	0.000	0.000	0.000	0.000	0.000	0.000
198	A	202	ARG	1	0.889	0.952	86.976	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.795	0.866	84.768	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	204	ARG	1	0.995	0.983	80.080	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	205	GLY	0	0.075	0.047	79.954	0.000	0.000	0.000	0.000	0.000	0.000
202	A	206	GLU	-1	-0.888	-0.949	80.742	0.008	0.008	0.000	0.000	0.000	0.000
203	A	207	PHE	0	0.080	0.040	77.603	0.000	0.000	0.000	0.000	0.000	0.000
204	A	208	MET	0	0.002	-0.012	73.988	0.000	0.000	0.000	0.000	0.000	0.000
205	A	209	GLU	-1	-0.814	-0.875	78.351	0.008	0.008	0.000	0.000	0.000	0.000
206	A	210	THR	0	0.031	0.011	80.119	0.000	0.000	0.000	0.000	0.000	0.000
207	A	211	MET	0	-0.021	-0.011	72.997	0.000	0.000	0.000	0.000	0.000	0.000
208	A	212	THR	0	-0.052	-0.028	76.142	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	ASN	0	-0.017	-0.015	77.296	0.000	0.000	0.000	0.000	0.000	0.000
210	A	214	LEU	0	-0.019	-0.001	76.133	0.000	0.000	0.000	0.000	0.000	0.000
211	A	215	ALA	0	-0.021	-0.011	72.853	0.000	0.000	0.000	0.000	0.000	0.000
212	A	216	ALA	0	-0.057	-0.025	73.312	0.000	0.000	0.000	0.000	0.000	0.000
213	A	217	THR	0	-0.023	0.001	75.766	0.000	0.000	0.000	0.000	0.000	0.000
214	A	218	GLU	-1	-0.824	-0.879	72.936	0.011	0.011	0.000	0.000	0.000	0.000
215	A	219	SER	0	-0.022	-0.028	76.211	0.000	0.000	0.000	0.000	0.000	0.000
216	A	220	ALA	0	0.029	0.000	79.620	0.000	0.000	0.000	0.000	0.000	0.000
217	A	221	ALA	0	-0.008	0.005	82.385	0.000	0.000	0.000	0.000	0.000	0.000
218	A	222	PRO	0	0.007	-0.006	85.059	0.000	0.000	0.000	0.000	0.000	0.000
219	A	223	VAL	0	-0.005	0.007	84.271	0.000	0.000	0.000	0.000	0.000	0.000
220	A	224	GLU	-1	-0.922	-0.948	86.509	0.008	0.008	0.000	0.000	0.000	0.000
221	A	225	VAL	0	-0.082	-0.034	83.738	0.000	0.000	0.000	0.000	0.000	0.000
222	A	226	LEU	0	-0.056	-0.035	86.303	0.000	0.000	0.000	0.000	0.000	0.000
223	A	227	ALA	0	-0.001	0.009	83.726	0.000	0.000	0.000	0.000	0.000	0.000
224	A	228	ARG	1	0.839	0.908	77.912	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	229	ARG	1	0.817	0.904	74.909	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.018	0.006	82.995	0.000	0.000	0.000	0.000	0.000	0.000
227	A	231	GLN	0	-0.026	-0.009	85.753	0.000	0.000	0.000	0.000	0.000	0.000
228	A	232	LYS	1	0.953	0.989	87.440	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	233	ARG	1	0.977	0.983	88.150	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	234	LEU	0	-0.030	0.001	84.211	0.000	0.000	0.000	0.000	0.000	0.000
231	A	235	LEU	0	0.029	0.013	87.284	0.000	0.000	0.000	0.000	0.000	0.000
232	A	236	VAL	0	0.000	0.003	81.018	0.000	0.000	0.000	0.000	0.000	0.000
233	A	237	VAL	0	0.053	0.023	82.761	0.000	0.000	0.000	0.000	0.000	0.000
234	A	238	PRO	0	-0.043	-0.007	79.143	0.000	0.000	0.000	0.000	0.000	0.000
235	A	239	ARG	1	0.905	0.952	76.386	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	240	VAL	0	-0.023	-0.007	71.795	0.000	0.000	0.000	0.000	0.000	0.000
237	A	241	PHE	0	0.013	0.015	68.788	0.000	0.000	0.000	0.000	0.000	0.000
238	A	242	ARG	1	0.760	0.838	66.655	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	243	ALA	0	0.036	0.023	64.966	0.000	0.000	0.000	0.000	0.000	0.000
240	A	244	ALA	0	0.044	0.017	59.912	0.000	0.000	0.000	0.000	0.000	0.000
241	A	245	GLY	0	-0.010	0.008	60.936	0.000	0.000	0.000	0.000	0.000	0.000
242	A	246	GLU	-1	-0.937	-0.962	61.725	0.016	0.016	0.000	0.000	0.000	0.000
243	A	247	ARG	1	0.930	0.951	64.065	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.014	-0.008	65.914	0.000	0.000	0.000	0.000	0.000	0.000
245	A	249	LEU	0	0.006	-0.004	69.571	0.000	0.000	0.000	0.000	0.000	0.000
246	A	250	LEU	0	0.015	0.007	73.102	0.000	0.000	0.000	0.000	0.000	0.000
247	A	251	CYS	0	-0.076	-0.037	75.115	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	252	GLN	0	-0.012	-0.017	78.342	0.000	0.000	0.000	0.000	0.000	0.000
249	A	253	ILE	0	-0.041	-0.031	80.054	0.000	0.000	0.000	0.000	0.000	0.000
250	A	254	ASP	-1	-0.838	-0.906	83.653	0.010	0.010	0.000	0.000	0.000	0.000
251	A	255	PRO	0	-0.070	-0.036	87.392	0.000	0.000	0.000	0.000	0.000	0.000
252	A	256	ALA	0	-0.013	-0.032	89.633	0.000	0.000	0.000	0.000	0.000	0.000
253	A	257	ASP	-1	-0.918	-0.937	92.271	0.008	0.008	0.000	0.000	0.000	0.000
254	A	258	ALA	0	-0.020	-0.038	93.329	0.000	0.000	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.022	-0.022	95.362	0.000	0.000	0.000	0.000	0.000	0.000
256	A	260	GLN	0	-0.032	-0.013	94.729	0.000	0.000	0.000	0.000	0.000	0.000
257	A	261	PRO	0	0.005	0.021	91.834	0.000	0.000	0.000	0.000	0.000	0.000
258	A	262	VAL	0	-0.031	-0.034	86.400	0.000	0.000	0.000	0.000	0.000	0.000
259	A	263	GLY	0	0.019	0.025	87.924	0.000	0.000	0.000	0.000	0.000	0.000
260	A	264	ASP	-1	-0.853	-0.933	84.509	0.012	0.012	0.000	0.000	0.000	0.000
261	A	265	GLU	-1	-0.900	-0.964	81.912	0.013	0.013	0.000	0.000	0.000	0.000
262	A	266	LEU	0	-0.016	-0.008	85.534	0.000	0.000	0.000	0.000	0.000	0.000
263	A	267	SER	0	0.011	0.000	87.077	0.000	0.000	0.000	0.000	0.000	0.000
264	A	268	GLU	-1	-0.906	-0.939	88.708	0.010	0.010	0.000	0.000	0.000	0.000
265	A	269	ASN	0	-0.016	-0.027	85.592	0.000	0.000	0.000	0.000	0.000	0.000
266	A	270	LEU	0	-0.031	-0.007	89.939	0.000	0.000	0.000	0.000	0.000	0.000
267	A	271	ALA	0	0.013	0.011	92.394	0.000	0.000	0.000	0.000	0.000	0.000
268	A	272	ARG	1	0.799	0.872	90.190	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	273	LEU	0	-0.011	0.004	92.937	0.000	0.000	0.000	0.000	0.000	0.000
270	A	274	TYR	0	-0.055	-0.031	94.806	0.000	0.000	0.000	0.000	0.000	0.000
271	A	275	HIS	0	-0.066	-0.060	97.820	0.000	0.000	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.806	-0.862	95.097	0.010	0.010	0.000	0.000	0.000	0.000
273	A	277	GLY	0	-0.042	0.000	96.707	0.000	0.000	0.000	0.000	0.000	0.000
274	A	278	VAL	0	-0.018	-0.013	97.002	0.000	0.000	0.000	0.000	0.000	0.000
275	A	279	ASP	-1	-0.839	-0.911	98.063	0.010	0.010	0.000	0.000	0.000	0.000
276	A	280	GLY	0	0.038	0.012	100.584	0.000	0.000	0.000	0.000	0.000	0.000
277	A	281	ILE	0	-0.041	-0.039	98.927	0.000	0.000	0.000	0.000	0.000	0.000
278	A	282	VAL	0	-0.020	-0.003	102.650	0.000	0.000	0.000	0.000	0.000	0.000
279	A	283	PHE	0	-0.017	-0.013	99.375	0.000	0.000	0.000	0.000	0.000	0.000
280	A	284	SER	0	0.024	0.006	105.335	0.000	0.000	0.000	0.000	0.000	0.000
281	A	285	ASP	-1	-0.823	-0.902	107.292	0.008	0.008	0.000	0.000	0.000	0.000
282	A	286	ALA	0	0.000	-0.009	109.297	0.000	0.000	0.000	0.000	0.000	0.000
283	A	287	ASP	-1	-0.895	-0.947	110.355	0.007	0.007	0.000	0.000	0.000	0.000
284	A	288	GLY	0	-0.052	-0.038	111.464	0.000	0.000	0.000	0.000	0.000	0.000
285	A	289	THR	0	-0.078	-0.019	112.494	0.000	0.000	0.000	0.000	0.000	0.000
286	A	290	ILE	0	0.043	0.010	109.405	0.000	0.000	0.000	0.000	0.000	0.000
287	A	291	ARG	1	0.951	0.976	102.881	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	292	GLY	0	-0.071	-0.057	105.813	0.000	0.000	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.040	0.035	105.848	0.000	0.000	0.000	0.000	0.000	0.000
290	A	294	ASN	0	0.064	0.047	101.045	0.000	0.000	0.000	0.000	0.000	0.000
291	A	295	GLU	-1	-0.856	-0.957	102.652	0.008	0.008	0.000	0.000	0.000	0.000
292	A	296	ALA	0	0.003	0.039	102.204	0.000	0.000	0.000	0.000	0.000	0.000
293	A	297	PHE	0	0.049	0.003	104.309	0.000	0.000	0.000	0.000	0.000	0.000
294	A	298	LEU	0	-0.057	-0.023	106.970	0.000	0.000	0.000	0.000	0.000	0.000
295	A	299	ASN	0	-0.001	-0.007	107.007	0.000	0.000	0.000	0.000	0.000	0.000
296	A	300	MET	0	-0.055	-0.010	104.569	0.000	0.000	0.000	0.000	0.000	0.000
297	A	301	THR	0	-0.049	-0.012	109.426	0.000	0.000	0.000	0.000	0.000	0.000
298	A	302	ASP	-1	-0.882	-0.931	112.409	0.007	0.007	0.000	0.000	0.000	0.000
299	A	303	SER	0	-0.041	-0.034	112.491	0.000	0.000	0.000	0.000	0.000	0.000
300	A	304	SER	0	-0.024	-0.012	113.009	0.000	0.000	0.000	0.000	0.000	0.000
301	A	305	SER	0	0.016	0.001	112.085	0.000	0.000	0.000	0.000	0.000	0.000
302	A	306	LEU	0	0.065	0.023	106.770	0.000	0.000	0.000	0.000	0.000	0.000
303	A	307	ALA	0	-0.058	-0.046	110.593	0.000	0.000	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.031	-0.009	113.265	0.000	0.000	0.000	0.000	0.000	0.000
305	A	309	ILE	0	0.045	0.018	110.523	0.000	0.000	0.000	0.000	0.000	0.000
306	A	310	ARG	1	0.912	0.968	107.713	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	311	GLY	0	-0.034	-0.009	113.075	0.000	0.000	0.000	0.000	0.000	0.000
308	A	312	ARG	1	0.942	0.987	115.215	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	313	SER	0	0.030	0.008	115.060	0.000	0.000	0.000	0.000	0.000	0.000
310	A	314	ILE	0	0.065	0.020	110.002	0.000	0.000	0.000	0.000	0.000	0.000
311	A	315	ALA	0	-0.044	-0.030	113.915	0.000	0.000	0.000	0.000	0.000	0.000
312	A	316	ASP	-1	-0.942	-0.958	116.972	0.006	0.006	0.000	0.000	0.000	0.000
313	A	317	PHE	0	0.012	0.003	113.439	0.000	0.000	0.000	0.000	0.000	0.000
314	A	318	LEU	0	-0.038	-0.011	110.991	0.000	0.000	0.000	0.000	0.000	0.000
315	A	319	ALA	0	0.048	0.023	114.998	0.000	0.000	0.000	0.000	0.000	0.000
316	A	320	ARG	1	0.827	0.929	112.780	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	321	GLY	0	0.034	0.017	117.685	0.000	0.000	0.000	0.000	0.000	0.000
318	A	322	SER	0	-0.009	-0.019	116.933	0.000	0.000	0.000	0.000	0.000	0.000
319	A	323	VAL	0	0.018	0.006	116.150	0.000	0.000	0.000	0.000	0.000	0.000
320	A	324	ASP	-1	-0.721	-0.816	113.250	0.008	0.008	0.000	0.000	0.000	0.000
321	A	325	LEU	0	-0.009	0.020	112.427	0.000	0.000	0.000	0.000	0.000	0.000
322	A	326	ARG	1	0.879	0.929	112.364	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	327	VAL	0	0.028	0.027	110.343	0.000	0.000	0.000	0.000	0.000	0.000
324	A	328	LEU	0	0.011	0.022	107.177	0.000	0.000	0.000	0.000	0.000	0.000
325	A	329	ILE	0	0.014	0.004	107.684	0.000	0.000	0.000	0.000	0.000	0.000
326	A	330	ASP	-1	-0.891	-0.954	108.263	0.008	0.008	0.000	0.000	0.000	0.000
327	A	331	SER	0	-0.081	-0.059	106.454	0.000	0.000	0.000	0.000	0.000	0.000
328	A	332	VAL	0	-0.034	-0.013	103.228	0.000	0.000	0.000	0.000	0.000	0.000
329	A	333	ARG	1	0.941	0.983	103.519	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	334	ARG	1	0.878	0.962	104.887	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	335	THR	0	-0.010	-0.008	99.435	0.000	0.000	0.000	0.000	0.000	0.000
332	A	336	GLY	0	0.015	0.021	99.551	0.000	0.000	0.000	0.000	0.000	0.000
333	A	337	GLN	0	-0.037	-0.034	94.243	0.000	0.000	0.000	0.000	0.000	0.000
334	A	338	LEU	0	-0.005	0.004	99.998	0.000	0.000	0.000	0.000	0.000	0.000
335	A	339	ARG	1	0.929	0.954	96.547	-0.010	-0.010	0.000	0.000	0.000	0.000
336	A	340	LEU	0	0.004	-0.005	100.128	0.000	0.000	0.000	0.000	0.000	0.000
337	A	341	TYR	0	-0.058	-0.058	102.769	0.000	0.000	0.000	0.000	0.000	0.000
338	A	342	ALA	0	0.049	0.043	106.497	0.000	0.000	0.000	0.000	0.000	0.000
339	A	343	THR	0	-0.075	-0.070	108.709	0.000	0.000	0.000	0.000	0.000	0.000
340	A	344	ARG	1	0.916	0.951	111.500	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	345	LEU	0	0.048	0.027	109.352	0.000	0.000	0.000	0.000	0.000	0.000
342	A	346	THR	0	-0.030	-0.009	113.765	0.000	0.000	0.000	0.000	0.000	0.000
343	A	347	THR	0	-0.020	-0.006	116.194	0.000	0.000	0.000	0.000	0.000	0.000
344	A	348	ASP	-1	-0.894	-0.942	117.649	0.006	0.006	0.000	0.000	0.000	0.000
345	A	349	PHE	0	-0.090	-0.052	119.386	0.000	0.000	0.000	0.000	0.000	0.000
346	A	350	ALA	0	0.024	0.028	116.735	0.000	0.000	0.000	0.000	0.000	0.000
347	A	351	GLY	0	-0.011	-0.007	118.166	0.000	0.000	0.000	0.000	0.000	0.000
348	A	352	GLN	0	-0.028	-0.014	116.502	0.000	0.000	0.000	0.000	0.000	0.000
349	A	353	ILE	0	0.037	0.029	110.155	0.000	0.000	0.000	0.000	0.000	0.000
350	A	354	ALA	0	-0.056	-0.017	110.504	0.000	0.000	0.000	0.000	0.000	0.000
351	A	355	ALA	0	0.051	0.022	107.908	0.000	0.000	0.000	0.000	0.000	0.000
352	A	356	GLU	-1	-0.973	-0.987	103.214	0.009	0.009	0.000	0.000	0.000	0.000
353	A	357	ILE	0	-0.004	-0.012	104.397	0.000	0.000	0.000	0.000	0.000	0.000
354	A	358	SER	0	-0.017	0.009	99.494	0.000	0.000	0.000	0.000	0.000	0.000
355	A	359	ALA	0	0.022	0.000	102.073	0.000	0.000	0.000	0.000	0.000	0.000
356	A	360	THR	0	-0.013	-0.011	97.530	0.000	0.000	0.000	0.000	0.000	0.000
357	A	361	TRP	0	0.010	-0.010	100.782	0.000	0.000	0.000	0.000	0.000	0.000
358	A	362	LEU	0	-0.027	-0.011	97.630	0.000	0.000	0.000	0.000	0.000	0.000
359	A	363	ASP	-1	-0.905	-0.956	100.121	0.009	0.009	0.000	0.000	0.000	0.000
360	A	364	ASP	-1	-0.811	-0.909	100.277	0.009	0.009	0.000	0.000	0.000	0.000
361	A	365	ARG	1	0.887	0.943	99.538	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	366	GLU	-1	-0.981	-0.978	104.041	0.008	0.008	0.000	0.000	0.000	0.000
363	A	367	ARG	1	0.863	0.920	104.963	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	368	PRO	0	0.002	0.006	104.206	0.000	0.000	0.000	0.000	0.000	0.000
365	A	369	LEU	0	-0.048	-0.025	102.187	0.000	0.000	0.000	0.000	0.000	0.000
366	A	370	LEU	0	-0.029	-0.005	103.726	0.000	0.000	0.000	0.000	0.000	0.000
367	A	371	VAL	0	-0.007	-0.008	100.034	0.000	0.000	0.000	0.000	0.000	0.000
368	A	372	LEU	0	-0.029	-0.022	102.884	0.000	0.000	0.000	0.000	0.000	0.000
369	A	373	VAL	0	0.018	0.008	98.667	0.000	0.000	0.000	0.000	0.000	0.000
370	A	374	VAL	0	-0.039	-0.023	101.978	0.000	0.000	0.000	0.000	0.000	0.000
371	A	375	ARG	1	0.872	0.925	95.963	-0.010	-0.010	0.000	0.000	0.000	0.000
372	A	376	ASP	-1	-0.838	-0.926	103.950	0.008	0.008	0.000	0.000	0.000	0.000
373	A	377	THR	0	-0.049	-0.026	104.752	0.000	0.000	0.000	0.000	0.000	0.000
374	A	378	SER	0	-0.055	-0.032	106.049	0.000	0.000	0.000	0.000	0.000	0.000
375	A	379	NME	0	0.033	0.021	107.770	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:5:ACE )