FMO DATABASE

FMODB ID: 8J17Y

Calculation Name: 4FZN-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FZN

Chain ID: A

ChEMBL ID:

UniProt ID: Q88A25

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	277
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3368318.73799
FMO2-HF: Nuclear repulsion	3265045.59614
FMO2-HF: Total energy	-103273.14185
FMO2-MP2: Total energy	-103577.069919

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:PRO )

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

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.
-175.114	-168.705	4.795	-5.587	-5.618	-0.069

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.811 / q_NPA : 0.879

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	GLU	-1	-0.904	-0.949	3.818	-29.219	-27.988	0.001	-0.491	-0.741	-0.001
4	A	5	LEU	0	0.001	0.017	6.097	2.791	2.791	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.021	-0.001	8.816	1.919	1.919	0.000	0.000	0.000	0.000
6	A	7	PRO	0	0.043	0.026	12.532	0.035	0.035	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.043	-0.039	14.795	0.664	0.664	0.000	0.000	0.000	0.000
8	A	9	TYR	0	-0.010	-0.002	12.458	0.026	0.026	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.026	-0.016	14.640	0.941	0.941	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.017	-0.044	14.178	0.105	0.105	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.034	-0.011	14.563	1.429	1.429	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.018	-0.018	15.831	1.047	1.047	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.012	-0.013	18.166	-0.323	-0.323	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.822	-0.924	17.825	-16.087	-16.087	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.064	-0.017	20.388	0.603	0.603	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.057	-0.034	24.009	0.384	0.384	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.012	-0.005	21.358	-0.135	-0.135	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.017	0.017	20.672	0.598	0.598	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.048	0.020	20.842	-0.148	-0.148	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.086	-0.038	21.713	0.237	0.237	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.044	0.013	25.115	0.348	0.348	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.049	0.003	18.941	0.246	0.246	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.002	0.000	17.189	-0.543	-0.543	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.894	0.949	22.408	11.587	11.587	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.070	-0.036	25.939	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.037	-0.013	28.884	0.167	0.167	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.864	-0.920	32.413	-9.247	-9.247	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.056	-0.043	35.650	0.076	0.076	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.016	0.017	38.860	0.179	0.179	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.020	-0.042	41.267	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	32	GLY	0	-0.004	0.026	38.742	0.095	0.095	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.028	-0.012	39.830	0.176	0.176	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.008	-0.006	37.422	-0.127	-0.127	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.005	-0.003	34.329	0.085	0.085	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.008	-0.014	40.091	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.988	0.989	39.002	7.441	7.441	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.003	0.012	37.505	-0.173	-0.173	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.061	-0.008	36.086	-0.071	-0.071	0.000	0.000	0.000	0.000
39	A	40	GLN	0	0.057	0.040	28.581	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.034	-0.032	30.494	0.090	0.090	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.062	0.018	30.937	-0.304	-0.304	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.020	0.014	27.651	-0.207	-0.207	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.021	0.014	26.661	-0.393	-0.393	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.002	-0.016	26.929	-0.209	-0.209	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.022	0.001	27.128	-0.186	-0.186	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.027	0.014	22.753	-0.284	-0.284	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.013	0.005	22.890	-0.591	-0.591	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.022	-0.011	24.586	-0.199	-0.199	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.039	-0.017	24.019	-0.076	-0.076	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.039	0.024	20.392	-0.546	-0.546	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.854	-0.913	19.555	-14.597	-14.597	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.070	-0.021	20.585	-0.312	-0.312	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.018	-0.012	18.788	-0.556	-0.556	0.000	0.000	0.000	0.000
54	A	55	CYS	0	-0.053	-0.010	15.240	-1.206	-1.206	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.016	0.006	16.112	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.044	0.012	16.193	-0.458	-0.458	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.016	-0.012	17.265	0.651	0.651	0.000	0.000	0.000	0.000
58	A	59	CYS	0	-0.048	-0.002	17.085	0.754	0.754	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.013	0.006	19.110	0.594	0.594	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.084	0.044	20.659	0.557	0.557	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.015	0.014	22.430	0.705	0.705	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.033	-0.016	21.544	0.475	0.475	0.000	0.000	0.000	0.000
63	A	64	GLN	0	-0.017	-0.026	23.601	0.594	0.594	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.911	-0.946	25.909	-10.437	-10.437	0.000	0.000	0.000	0.000
65	A	66	GLN	0	-0.095	-0.050	26.125	0.384	0.384	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.005	0.003	26.700	0.370	0.370	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.973	0.986	28.560	10.334	10.334	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.864	0.933	28.943	10.820	10.820	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.824	-0.878	30.573	-10.263	-10.263	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.016	-0.023	32.523	0.231	0.231	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.013	0.008	24.916	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.041	0.015	29.852	0.103	0.103	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.014	-0.022	29.333	-0.418	-0.418	0.000	0.000	0.000	0.000
74	A	75	GLN	0	0.055	0.015	26.983	-0.098	-0.098	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.016	-0.012	26.205	-0.626	-0.626	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.919	0.962	24.645	9.955	9.955	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.009	0.003	23.877	-0.620	-0.620	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.034	0.018	22.291	-0.642	-0.642	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.003	0.015	18.966	-0.841	-0.841	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.871	0.916	19.036	11.428	11.428	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.046	-0.028	18.538	-0.557	-0.557	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.006	-0.013	15.841	-1.004	-1.004	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.011	0.015	14.406	-1.523	-1.523	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.010	0.014	13.831	-1.528	-1.528	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.021	-0.001	13.818	-1.140	-1.140	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.721	-0.855	9.149	-34.218	-34.218	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.047	0.021	9.192	-3.195	-3.195	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.798	0.890	9.663	18.107	18.107	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.941	-0.965	5.802	-39.160	-39.160	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.005	-0.013	5.407	-6.633	-6.633	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.821	-0.860	6.245	-24.867	-24.867	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.003	0.013	5.444	1.900	1.900	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.888	0.943	6.307	26.867	26.867	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.841	-0.924	8.718	-24.917	-24.917	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.047	0.025	10.110	2.339	2.339	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.866	0.920	11.582	17.602	17.602	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.030	-0.031	14.341	1.717	1.717	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.022	0.020	12.857	1.226	1.226	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.017	-0.039	14.919	1.146	1.146	0.000	0.000	0.000	0.000
100	A	101	ASN	0	0.026	0.013	17.064	1.208	1.208	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.898	-0.948	17.386	-16.101	-16.101	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.018	-0.007	16.089	0.819	0.819	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.002	-0.008	20.200	0.838	0.838	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.021	-0.026	22.704	0.970	0.970	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.792	-0.907	23.231	-11.822	-11.822	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.026	-0.009	23.045	0.575	0.575	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.014	-0.018	26.406	0.550	0.550	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.886	0.950	24.891	12.184	12.184	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.040	-0.009	29.609	0.449	0.449	0.000	0.000	0.000	0.000
110	A	111	GLN	0	0.060	0.018	31.260	0.345	0.345	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.008	0.015	33.451	0.283	0.283	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.036	0.009	33.135	-0.268	-0.268	0.000	0.000	0.000	0.000
113	A	114	ASN	0	0.025	0.011	31.789	-0.051	-0.051	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.843	-0.939	29.206	-10.653	-10.653	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.006	-0.004	27.863	-0.966	-0.966	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.075	-0.019	27.821	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.071	0.032	20.606	-0.071	-0.071	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.901	0.959	23.167	12.312	12.312	0.000	0.000	0.000	0.000
119	A	120	TYR	0	0.020	-0.043	17.907	-0.735	-0.735	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.019	0.017	19.526	0.615	0.615	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.057	0.024	19.859	-0.957	-0.957	0.000	0.000	0.000	0.000
122	A	123	GLY	0	-0.044	-0.035	19.386	-0.628	-0.628	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.040	0.033	15.793	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	125	HIS	1	0.799	0.879	13.884	17.890	17.890	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.014	-0.009	7.623	0.107	0.107	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.028	-0.001	8.822	-0.249	-0.249	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.005	-0.006	5.471	-6.489	-6.489	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.017	-0.009	4.082	-13.433	-13.269	0.000	-0.052	-0.112	0.000
129	A	130	GLY	0	-0.023	0.011	6.164	-0.411	-0.411	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.069	-0.036	6.969	3.403	3.403	0.000	0.000	0.000	0.000
131	A	132	MET	0	0.011	-0.010	10.655	1.927	1.927	0.000	0.000	0.000	0.000
132	A	133	THR	0	0.020	0.035	8.707	0.485	0.485	0.000	0.000	0.000	0.000
133	A	134	PRO	0	0.035	0.022	10.912	1.526	1.526	0.000	0.000	0.000	0.000
134	A	135	PHE	0	0.013	-0.003	14.234	1.553	1.553	0.000	0.000	0.000	0.000
135	A	136	HIS	0	-0.008	0.026	11.325	3.311	3.311	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.048	0.018	14.326	0.962	0.962	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.005	0.006	15.731	1.176	1.176	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.034	-0.032	17.881	0.934	0.934	0.000	0.000	0.000	0.000
139	A	140	HIS	0	-0.034	0.012	16.966	0.981	0.981	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.008	0.018	19.069	0.623	0.623	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.047	-0.028	21.626	0.977	0.977	0.000	0.000	0.000	0.000
142	A	143	PHE	0	-0.026	-0.035	21.703	0.605	0.605	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.009	0.007	21.110	0.245	0.245	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.063	-0.032	21.968	0.052	0.052	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.048	0.023	23.694	0.309	0.309	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.039	-0.005	21.327	-0.161	-0.161	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.005	0.027	18.500	-0.482	-0.482	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.014	-0.006	12.666	-0.120	-0.120	0.000	0.000	0.000	0.000
149	A	150	THR	0	0.020	0.000	9.512	-0.050	-0.050	0.000	0.000	0.000	0.000
150	A	151	PHE	0	0.001	-0.017	6.427	-0.415	-0.415	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.009	0.011	5.348	1.700	1.700	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.041	0.023	6.531	-4.324	-4.324	0.000	0.000	0.000	0.000
153	A	154	GLN	0	-0.009	-0.019	3.241	-2.819	-2.374	0.022	-0.107	-0.360	0.000
154	A	155	ASN	0	-0.028	-0.009	1.979	-47.414	-43.039	4.769	-4.923	-4.221	-0.068
155	A	156	VAL	0	0.013	0.022	3.732	4.785	4.979	0.003	-0.014	-0.184	0.000
156	A	157	GLY	0	0.008	0.012	5.530	2.815	2.815	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.033	-0.013	6.679	3.876	3.876	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.040	-0.033	8.533	-2.038	-2.038	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.007	0.024	11.268	1.644	1.644	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.801	-0.887	14.191	-14.702	-14.702	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.027	-0.012	17.309	0.667	0.667	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.871	0.902	19.638	14.703	14.703	0.000	0.000	0.000	0.000
163	A	164	GLY	0	-0.019	0.003	21.239	0.668	0.668	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.046	-0.007	18.795	-0.167	-0.167	0.000	0.000	0.000	0.000
165	A	166	PRO	0	0.012	-0.004	23.020	0.166	0.166	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.846	-0.922	25.422	-10.948	-10.948	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.002	-0.003	21.359	0.231	0.231	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.024	0.005	24.521	0.114	0.114	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.045	-0.025	26.679	0.546	0.546	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.020	0.026	27.171	0.293	0.293	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.026	-0.016	23.969	0.221	0.221	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.061	-0.024	28.350	0.101	0.101	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.032	0.007	31.621	0.227	0.227	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.045	-0.020	33.941	-0.086	-0.086	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.889	0.942	29.270	10.092	10.092	0.000	0.000	0.000	0.000
176	A	177	PRO	0	-0.017	-0.003	33.541	0.288	0.288	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.013	-0.029	34.542	-0.134	-0.134	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.054	0.053	32.420	-0.069	-0.069	0.000	0.000	0.000	0.000
179	A	180	THR	0	0.028	0.020	28.866	-0.228	-0.228	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.012	-0.025	29.150	0.217	0.217	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.010	0.001	27.257	-0.207	-0.207	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.026	0.000	22.838	0.296	0.296	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.793	-0.888	22.825	-13.853	-13.853	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.017	0.019	23.079	0.500	0.500	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.033	-0.003	21.206	-1.058	-1.058	0.000	0.000	0.000	0.000
186	A	187	PHE	0	-0.040	-0.024	17.358	0.570	0.570	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.031	0.031	19.872	-0.744	-0.744	0.000	0.000	0.000	0.000
188	A	189	TYR	0	-0.069	-0.117	13.815	0.858	0.858	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.817	-0.886	17.440	-16.344	-16.344	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.025	-0.029	11.899	-0.325	-0.325	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.025	0.027	13.719	-1.248	-1.248	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.828	0.921	16.172	16.419	16.419	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.781	-0.832	11.513	-21.518	-21.518	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.019	0.001	9.808	-0.372	-0.372	0.000	0.000	0.000	0.000
195	A	196	ASN	0	0.069	0.019	12.315	0.987	0.987	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.010	0.001	11.230	0.600	0.600	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.013	-0.030	8.697	0.312	0.312	0.000	0.000	0.000	0.000
198	A	199	TRP	0	-0.029	0.008	11.764	1.033	1.033	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.051	-0.019	15.144	1.143	1.143	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.054	-0.026	13.177	0.856	0.856	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.018	-0.018	11.324	0.282	0.282	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.004	0.024	15.685	0.845	0.845	0.000	0.000	0.000	0.000
203	A	204	ASN	0	-0.036	-0.031	16.940	-1.036	-1.036	0.000	0.000	0.000	0.000
204	A	205	ILE	0	0.041	0.025	13.145	0.035	0.035	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.043	-0.031	17.435	0.992	0.992	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.012	0.004	13.398	-0.915	-0.915	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.859	0.895	16.783	15.356	15.356	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.040	-0.010	17.322	-1.022	-1.022	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.027	0.016	18.226	0.832	0.832	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.021	-0.005	19.758	-0.664	-0.664	0.000	0.000	0.000	0.000
211	A	212	THR	0	-0.042	-0.009	22.189	0.655	0.655	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.047	-0.014	24.238	-0.426	-0.426	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.858	-0.929	26.728	-9.884	-9.884	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.880	0.951	29.225	8.754	8.754	0.000	0.000	0.000	0.000
215	A	216	ASN	0	0.054	0.017	30.205	0.369	0.369	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.010	0.020	34.291	0.021	0.021	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.053	-0.005	36.320	0.185	0.185	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.031	-0.035	34.941	0.116	0.116	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.055	0.004	29.475	-0.098	-0.098	0.000	0.000	0.000	0.000
220	A	221	TRP	0	0.016	-0.008	24.439	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	222	THR	0	0.005	0.021	23.059	-0.225	-0.225	0.000	0.000	0.000	0.000
222	A	223	PHE	0	-0.008	0.002	18.757	0.272	0.272	0.000	0.000	0.000	0.000
223	A	224	SER	0	-0.041	-0.014	19.322	-0.525	-0.525	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.061	0.022	18.060	0.734	0.734	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.953	-0.977	14.190	-19.306	-19.306	0.000	0.000	0.000	0.000
226	A	227	ILE	0	0.030	0.012	13.041	1.194	1.194	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.906	0.952	13.207	16.617	16.617	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.037	0.012	12.944	0.899	0.899	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.048	-0.020	14.733	0.208	0.208	0.000	0.000	0.000	0.000
230	A	231	ASN	0	0.012	0.001	16.332	-1.232	-1.232	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.033	0.030	16.368	0.884	0.884	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.022	-0.023	18.071	0.159	0.159	0.000	0.000	0.000	0.000
233	A	234	TYR	0	0.008	0.020	17.295	0.352	0.352	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.868	-0.949	19.691	-11.769	-11.769	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.025	-0.037	22.790	-0.140	-0.140	0.000	0.000	0.000	0.000
236	A	237	ASN	0	0.024	0.029	23.704	0.286	0.286	0.000	0.000	0.000	0.000
237	A	238	PRO	0	0.086	0.050	25.696	-0.217	-0.217	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.096	-0.048	26.772	-0.095	-0.095	0.000	0.000	0.000	0.000
239	A	240	ASN	0	0.000	-0.007	23.078	0.556	0.556	0.000	0.000	0.000	0.000
240	A	241	HIS	0	0.016	0.012	19.823	-0.654	-0.654	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.939	0.978	24.067	10.662	10.662	0.000	0.000	0.000	0.000
242	A	243	GLY	0	-0.069	-0.030	24.990	0.205	0.205	0.000	0.000	0.000	0.000
243	A	244	TRP	0	0.029	0.014	18.083	0.199	0.199	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.021	0.007	21.206	0.021	0.021	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.020	0.014	24.170	0.366	0.366	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.954	-0.970	27.647	-9.441	-9.441	0.000	0.000	0.000	0.000
247	A	248	ASN	0	0.039	0.020	30.586	-0.287	-0.287	0.000	0.000	0.000	0.000
248	A	249	LEU	0	0.045	0.019	23.734	0.139	0.139	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.007	-0.037	27.766	-0.156	-0.156	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.020	0.000	28.690	0.102	0.102	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.019	0.021	30.055	0.089	0.089	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.003	-0.030	24.564	0.070	0.070	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.087	-0.033	28.855	-0.056	-0.056	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.023	0.000	31.321	0.291	0.291	0.000	0.000	0.000	0.000
255	A	256	VAL	0	-0.067	-0.036	28.029	0.155	0.155	0.000	0.000	0.000	0.000
256	A	257	PRO	0	-0.013	0.006	29.939	-0.119	-0.119	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.036	0.006	25.610	-0.360	-0.360	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.042	-0.018	25.148	0.566	0.566	0.000	0.000	0.000	0.000
259	A	260	SER	0	0.016	0.013	23.106	-0.568	-0.568	0.000	0.000	0.000	0.000
260	A	261	TYR	0	-0.018	-0.004	16.202	-0.158	-0.158	0.000	0.000	0.000	0.000
261	A	262	SER	0	0.002	-0.006	19.365	-0.321	-0.321	0.000	0.000	0.000	0.000
262	A	263	ILE	0	0.012	0.011	13.065	-0.486	-0.486	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.935	-0.960	14.495	-18.098	-18.098	0.000	0.000	0.000	0.000
264	A	265	ILE	0	0.003	0.002	10.482	-2.069	-2.069	0.000	0.000	0.000	0.000
265	A	266	PRO	0	0.018	0.023	10.224	0.699	0.699	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.029	-0.003	9.724	-3.402	-3.402	0.000	0.000	0.000	0.000
267	A	268	SER	0	-0.013	-0.017	10.501	1.124	1.124	0.000	0.000	0.000	0.000
268	A	269	LEU	0	0.006	0.005	7.188	-2.873	-2.873	0.000	0.000	0.000	0.000
269	A	270	PRO	0	-0.015	-0.008	9.760	1.992	1.992	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.017	0.020	12.497	-0.584	-0.584	0.000	0.000	0.000	0.000
271	A	272	THR	0	-0.014	-0.025	15.208	1.166	1.166	0.000	0.000	0.000	0.000
272	A	273	VAL	0	-0.033	-0.008	18.179	-0.338	-0.338	0.000	0.000	0.000	0.000
273	A	274	SER	0	0.010	-0.033	20.914	0.326	0.326	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.006	0.002	24.583	-0.206	-0.206	0.000	0.000	0.000	0.000
275	A	276	ASN	0	-0.033	-0.042	27.637	0.458	0.458	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.075	0.069	31.457	-0.036	-0.036	0.000	0.000	0.000	0.000
277	A	1	NME	0	-0.042	-0.016	34.654	-0.094	-0.094	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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