FMO DATABASE

FMODB ID: 7MMKK

Calculation Name: 4O7H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O7H

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptH
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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2879672.954989
FMO2-HF: Nuclear repulsion	2790684.443744
FMO2-HF: Total energy	-88988.511244
FMO2-MP2: Total energy	-89251.125544

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:MET)

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

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.
-12.308	-5.979	5.579	-3.372	-8.535	-0.023

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / 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	3	ARG	1	0.908	0.958	2.596	-2.391	1.845	1.078	-2.699	-2.615	-0.014
4	A	4	LEU	0	-0.022	-0.006	4.737	0.824	0.934	-0.001	-0.014	-0.095	0.000
5	A	5	TYR	0	0.047	0.031	8.221	0.061	0.061	0.000	0.000	0.000	0.000
6	A	6	HIS	0	0.004	-0.027	10.917	0.144	0.144	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.106	0.046	13.477	0.076	0.076	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.053	0.024	16.395	0.001	0.001	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.008	-0.006	17.981	0.032	0.032	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.020	0.034	17.901	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.050	0.010	18.643	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.036	0.015	18.793	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.042	0.017	14.461	-0.062	-0.062	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.829	0.897	14.157	0.290	0.290	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.896	0.921	15.300	0.463	0.463	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.032	0.007	11.244	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.794	0.888	10.028	0.626	0.626	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.004	-0.007	11.508	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.009	-0.006	13.795	0.039	0.039	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.012	0.015	7.507	0.038	0.038	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.009	0.012	10.231	0.038	0.038	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.815	-0.876	11.131	-0.251	-0.251	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.781	0.888	12.162	0.628	0.628	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.838	0.916	10.542	0.368	0.368	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.018	0.011	7.606	0.028	0.028	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.902	-0.948	2.922	-1.470	-0.966	0.121	-0.110	-0.514	0.000
27	A	27	TYR	0	-0.042	-0.030	2.183	-1.081	-0.738	1.945	-0.937	-1.351	-0.002
28	A	28	GLU	-1	-0.846	-0.920	2.762	-2.424	-2.018	2.123	0.658	-3.187	-0.007
29	A	29	ALA	0	-0.038	-0.031	3.997	-1.130	-1.042	0.013	0.017	-0.118	0.000
30	A	30	VAL	0	-0.004	-0.008	6.811	0.328	0.328	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.033	-0.021	9.449	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.831	-0.918	13.227	-0.670	-0.670	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.942	-0.983	15.443	-0.293	-0.293	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.029	0.014	18.253	0.027	0.027	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.052	-0.023	20.570	0.012	0.012	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.050	-0.022	21.872	0.045	0.045	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.847	0.909	21.866	0.260	0.260	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.052	0.014	16.436	0.051	0.051	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.832	-0.912	20.070	-0.341	-0.341	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.003	-0.003	15.808	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.033	-0.005	14.028	-0.074	-0.074	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.012	-0.003	16.801	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.054	-0.018	17.506	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.042	0.002	12.150	-0.087	-0.087	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.010	-0.016	15.688	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.016	0.010	18.041	0.037	0.037	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.972	-0.992	21.322	-0.426	-0.426	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.026	-0.014	20.357	0.025	0.025	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.949	-0.960	19.733	-0.436	-0.436	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.074	-0.010	14.794	-0.096	-0.096	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.057	-0.048	13.659	0.089	0.089	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.012	0.005	11.953	0.083	0.083	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.032	-0.017	7.917	-0.219	-0.219	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.005	0.009	6.415	0.404	0.404	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.715	-0.803	6.166	-3.709	-3.709	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.011	-0.011	2.721	-0.965	-0.477	0.298	-0.269	-0.517	0.000
57	A	57	ASP	-1	-0.920	-0.959	4.124	-0.430	-0.276	0.002	-0.018	-0.138	0.000
58	A	58	GLY	0	-0.007	-0.004	6.521	0.246	0.246	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.012	0.009	7.980	0.108	0.108	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.009	-0.012	9.752	-0.410	-0.410	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.046	-0.012	11.820	0.242	0.242	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.059	0.008	13.914	-0.181	-0.181	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.748	-0.868	16.597	-0.471	-0.471	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.008	-0.001	17.067	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	65	TRP	0	-0.101	-0.069	17.907	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.021	0.015	18.717	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.020	-0.008	12.856	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.061	-0.033	15.414	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.774	-0.871	17.128	-0.377	-0.377	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.034	-0.001	10.863	0.083	0.083	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.029	-0.035	11.023	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.771	-0.826	14.799	-0.346	-0.346	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.982	-0.989	18.106	-0.399	-0.399	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.023	-0.008	12.713	0.065	0.065	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.083	-0.069	9.576	0.045	0.045	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.027	0.025	15.123	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.930	-0.951	17.528	-0.216	-0.216	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.045	-0.025	15.598	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.024	-0.059	18.031	-0.046	-0.046	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.037	-0.033	16.288	0.015	0.015	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.043	-0.028	20.533	0.013	0.013	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.051	0.022	23.556	0.025	0.025	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.001	0.003	25.908	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.039	0.011	28.219	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.047	0.010	30.653	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.005	-0.003	31.702	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	MET	0	0.010	0.024	27.179	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.966	0.979	24.086	0.273	0.273	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.010	-0.008	28.197	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.732	-0.823	30.833	-0.183	-0.183	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.011	0.002	24.375	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.805	0.877	24.245	0.316	0.316	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.771	0.877	27.507	0.177	0.177	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.009	-0.010	28.660	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.007	0.004	23.499	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.019	0.012	26.106	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	TRP	0	-0.077	-0.046	28.562	0.011	0.011	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.006	-0.020	26.562	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.687	-0.845	23.264	-0.408	-0.408	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.921	0.981	26.420	0.235	0.235	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.817	0.903	29.957	0.175	0.175	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.007	0.001	28.482	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.023	0.003	26.782	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.930	0.976	29.022	0.228	0.228	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.846	-0.896	32.231	-0.158	-0.158	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.000	-0.014	31.015	0.015	0.015	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.007	-0.030	25.516	0.012	0.012	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.900	-0.945	28.757	-0.258	-0.258	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.047	-0.013	29.835	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.025	-0.022	30.783	0.008	0.008	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.059	0.035	25.026	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.869	0.932	28.259	0.201	0.201	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.817	-0.911	29.935	-0.158	-0.158	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.841	0.901	31.091	0.153	0.153	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.030	-0.007	25.278	0.008	0.008	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.046	0.016	25.071	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.836	0.918	27.586	0.162	0.162	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.901	0.959	29.697	0.143	0.143	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.023	0.001	23.935	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.023	0.031	26.521	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.006	-0.021	28.843	0.009	0.009	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.018	-0.009	31.576	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.009	0.025	33.185	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.024	-0.020	36.020	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.028	0.009	35.576	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.821	-0.895	37.173	-0.121	-0.121	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.011	-0.030	38.662	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.872	0.935	40.831	0.103	0.103	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.070	0.049	36.321	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.045	0.029	35.390	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.862	0.920	37.359	0.109	0.109	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.032	0.027	38.777	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.070	0.041	35.207	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.887	0.917	35.653	0.119	0.119	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.067	-0.029	37.150	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.013	0.005	36.474	0.009	0.009	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.005	0.005	32.448	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.018	0.029	35.097	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.047	-0.027	37.917	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	HIS	0	-0.011	-0.017	32.751	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.032	0.031	31.929	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.994	1.003	34.828	0.118	0.118	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.027	-0.006	33.933	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.019	0.006	29.945	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.008	-0.001	33.540	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	TRP	0	-0.010	0.004	36.097	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.066	-0.042	32.381	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.050	-0.018	30.511	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.904	-0.936	34.003	-0.094	-0.094	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.873	0.941	36.927	0.115	0.115	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.749	0.866	32.596	0.163	0.163	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.917	0.978	29.119	0.130	0.130	0.000	0.000	0.000	0.000
153	A	153	TRP	0	0.026	0.012	25.105	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.018	-0.015	27.303	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.013	-0.006	27.904	0.008	0.008	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.013	-0.010	29.826	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.877	-0.939	29.877	-0.164	-0.164	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.003	-0.004	23.619	0.012	0.012	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.000	0.010	20.468	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.016	-0.006	22.252	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.088	0.011	16.844	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.025	0.010	21.551	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.732	-0.880	23.326	-0.233	-0.233	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.037	0.022	17.399	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.003	-0.005	20.919	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.023	0.025	22.389	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.018	0.012	22.265	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.015	0.006	18.878	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	HIS	0	0.002	0.016	21.390	0.024	0.024	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.004	0.001	24.492	0.015	0.015	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.005	0.012	21.583	0.008	0.008	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.006	0.001	21.432	0.017	0.017	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.039	-0.023	24.605	0.018	0.018	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.817	-0.901	26.369	-0.146	-0.146	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.002	0.000	22.264	0.014	0.014	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.038	-0.026	26.354	0.014	0.014	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.039	-0.011	29.485	0.012	0.012	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.859	-0.909	31.433	-0.133	-0.133	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.022	0.007	29.641	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.044	-0.001	32.966	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	TRP	0	0.045	-0.025	28.429	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.859	-0.932	34.865	-0.089	-0.089	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.899	-0.937	38.078	-0.093	-0.093	0.000	0.000	0.000	0.000
184	A	184	HIS	0	-0.121	-0.081	36.015	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.080	0.034	35.704	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.014	0.012	35.344	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.009	0.000	32.425	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.852	0.927	31.092	0.087	0.087	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.906	-0.953	30.530	-0.111	-0.111	0.000	0.000	0.000	0.000
190	A	190	TRP	0	-0.051	-0.020	25.849	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.021	-0.027	24.180	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.040	0.023	25.671	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.005	0.011	25.669	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.056	-0.033	21.421	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.807	0.898	21.158	0.133	0.133	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.020	0.008	21.040	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.773	0.886	18.726	0.281	0.281	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.020	-0.027	14.999	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.038	-0.026	13.500	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.059	0.018	14.409	-0.059	-0.059	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.973	0.996	14.727	0.138	0.138	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.020	0.001	11.684	0.035	0.035	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.015	-0.001	14.370	0.009	0.009	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.050	0.004	17.199	0.026	0.026	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.001	-0.012	16.061	0.023	0.023	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.850	-0.882	12.719	-0.366	-0.366	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.060	-0.040	17.600	0.007	0.007	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.014	0.015	19.669	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.045	0.004	21.827	0.024	0.024	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.092	0.041	24.346	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.034	-0.030	26.186	0.017	0.017	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.847	0.924	23.856	0.112	0.112	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.067	0.050	24.089	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	PRO	0	0.011	0.001	27.131	0.016	0.016	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.960	0.966	28.355	0.058	0.058	0.000	0.000	0.000	0.000
216	A	216	HIS	0	0.020	-0.001	29.214	0.014	0.014	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.061	-0.019	20.771	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.005	-0.012	22.731	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.887	-0.934	24.176	-0.074	-0.074	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.022	-0.026	22.146	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.904	-0.936	26.183	-0.077	-0.077	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.074	-0.033	28.328	0.004	0.004	0.000	0.000	0.000	0.000

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