FMO DATABASE

FMODB ID: L7L59

Calculation Name: 2HOW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HOW

Chain ID: A

ChEMBL ID:

UniProt ID: O58691

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	356
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5676576.510071
FMO2-HF: Nuclear repulsion	5536881.16854
FMO2-HF: Total energy	-139695.341531
FMO2-MP2: Total energy	-140107.388494

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.
-31.651	-31.019	17.326	-7.703	-10.255	-0.024

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 : -0.003 / 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	3	LEU	0	0.054	0.048	3.474	-1.452	0.555	-0.015	-0.861	-1.131	0.001
4	A	4	GLU	-1	-0.818	-0.922	2.191	-19.854	-16.719	4.241	-3.495	-3.881	-0.050
5	A	5	LYS	1	0.879	0.938	2.377	-14.791	-19.414	13.101	-3.338	-5.140	0.025
6	A	6	PHE	0	0.028	0.003	4.976	0.762	0.875	-0.001	-0.009	-0.103	0.000
7	A	7	ILE	0	0.015	0.013	7.533	0.365	0.365	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.045	-0.014	7.697	0.206	0.206	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.036	-0.035	9.010	0.189	0.189	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.017	-0.015	10.948	0.085	0.085	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.047	0.025	13.069	0.079	0.079	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.918	-0.931	12.886	0.585	0.585	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.694	0.790	14.159	-0.453	-0.453	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.034	-0.001	17.073	0.014	0.014	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.090	-0.047	16.922	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.767	-0.879	17.705	-0.237	-0.237	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.046	0.003	16.157	-0.085	-0.085	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.072	-0.028	14.456	0.090	0.090	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.015	0.002	16.192	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.021	-0.018	12.368	0.071	0.071	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.063	0.040	16.436	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.013	-0.028	17.109	0.017	0.017	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.066	0.034	16.898	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.033	-0.040	15.669	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.002	-0.010	13.398	0.178	0.178	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.004	0.021	11.770	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.013	0.011	10.989	-0.059	-0.059	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.017	-0.015	8.014	0.122	0.122	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.017	-0.018	7.059	0.464	0.464	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.027	-0.025	6.090	-0.297	-0.297	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.019	0.006	8.169	-0.053	-0.053	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.050	-0.015	10.444	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.934	0.949	13.217	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.038	-0.010	16.629	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.014	-0.019	19.729	0.030	0.030	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.888	-0.929	23.096	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.016	0.024	21.390	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.001	-0.003	24.767	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.809	-0.896	26.814	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.772	0.855	26.105	0.086	0.086	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.014	0.016	23.283	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.014	0.003	19.792	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.005	-0.020	18.189	0.030	0.030	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.022	0.031	10.421	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.002	-0.012	15.052	0.051	0.051	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.002	-0.014	10.871	-0.124	-0.124	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.054	0.041	13.789	0.108	0.108	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.012	-0.019	13.394	-0.151	-0.151	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.942	-0.973	13.720	-0.563	-0.563	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.033	-0.016	10.782	-0.086	-0.086	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.917	-0.949	10.865	-1.176	-1.176	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.025	-0.036	6.646	0.213	0.213	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.819	0.899	12.840	0.546	0.546	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.007	-0.008	13.852	0.066	0.066	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.012	0.009	15.762	0.024	0.024	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.024	0.004	18.908	0.034	0.034	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.005	0.010	20.853	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.018	-0.026	23.388	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.003	0.004	24.721	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.023	-0.037	20.344	0.010	0.010	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.920	-0.950	20.357	-0.281	-0.281	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.023	-0.024	20.067	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.066	-0.029	18.216	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.014	-0.002	14.536	0.013	0.013	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.042	-0.017	13.891	-0.081	-0.081	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.011	0.002	11.714	0.098	0.098	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.004	0.001	8.211	-0.124	-0.124	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.035	0.012	11.053	0.126	0.126	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.000	0.009	13.987	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.024	-0.003	16.936	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.029	0.010	18.819	0.018	0.018	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.058	-0.040	23.005	0.014	0.014	0.000	0.000	0.000	0.000
73	A	73	HIS	0	0.048	0.025	26.189	0.020	0.020	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.795	-0.871	29.351	-0.107	-0.107	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.014	0.003	31.694	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.809	-0.871	28.892	-0.201	-0.201	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.009	-0.007	30.892	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.047	0.026	25.865	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.041	0.006	25.975	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.070	-0.034	27.392	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.876	0.932	24.658	0.229	0.229	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.004	0.003	20.847	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.916	0.975	23.306	0.160	0.160	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.887	-0.946	25.038	-0.278	-0.278	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.001	-0.003	18.953	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.027	-0.021	20.199	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.977	-1.003	21.942	-0.248	-0.248	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.866	-0.896	20.028	-0.509	-0.509	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.040	-0.002	15.764	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.006	0.004	19.077	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.023	-0.012	17.602	0.033	0.033	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.009	0.007	21.655	0.017	0.017	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.890	0.917	24.413	0.165	0.165	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.000	0.024	24.105	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.875	0.924	22.112	0.099	0.099	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.019	0.016	19.525	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.019	0.014	15.752	0.042	0.042	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.020	-0.028	18.925	-0.051	-0.051	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.761	-0.837	17.684	0.136	0.136	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.781	-0.867	19.306	0.139	0.139	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.078	-0.068	20.804	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.067	-0.008	20.488	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.779	0.846	23.448	0.048	0.048	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.073	0.017	26.920	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.827	-0.898	29.222	-0.060	-0.060	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.008	0.006	21.649	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.052	0.028	24.655	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.003	-0.010	26.862	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.068	-0.031	29.518	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.050	0.010	22.956	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	MET	0	-0.052	-0.015	26.967	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.861	0.939	29.422	0.084	0.084	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.056	-0.032	25.645	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.033	0.028	28.192	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.854	0.933	29.183	0.110	0.110	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.046	0.030	23.916	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.062	-0.026	25.939	0.016	0.016	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.021	0.001	23.592	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.027	0.008	21.839	0.035	0.035	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.014	0.034	21.716	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.032	0.014	14.156	0.022	0.022	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.012	-0.057	16.631	0.049	0.049	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.110	-0.062	17.263	0.073	0.073	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.036	0.029	12.416	0.040	0.040	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.004	0.011	10.592	0.117	0.117	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.855	0.911	12.699	-0.238	-0.238	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.841	-0.894	12.323	0.775	0.775	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.029	-0.011	6.924	0.267	0.267	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.795	0.863	10.075	-0.312	-0.312	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.030	0.007	11.802	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.075	-0.033	10.324	-0.122	-0.122	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.823	0.914	10.226	-0.636	-0.636	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.846	-0.909	6.988	2.763	2.763	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.967	0.946	9.254	-1.454	-1.454	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.766	-0.857	9.917	0.424	0.424	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.786	-0.858	9.609	1.625	1.625	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.006	-0.007	12.361	-0.173	-0.173	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.820	0.902	13.940	-0.677	-0.677	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.080	-0.029	14.063	-0.132	-0.132	0.000	0.000	0.000	0.000
140	A	140	MET	0	0.013	0.019	16.391	-0.042	-0.042	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.819	-0.892	18.617	0.490	0.490	0.000	0.000	0.000	0.000
142	A	142	HIS	0	-0.078	-0.029	19.960	-0.075	-0.075	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.014	0.002	20.956	-0.043	-0.043	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.005	-0.011	22.610	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.789	0.882	24.529	-0.243	-0.243	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.042	-0.028	24.417	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.053	0.035	27.067	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.800	-0.895	28.801	0.254	0.254	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.920	0.959	27.727	-0.225	-0.225	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.017	0.015	31.126	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.025	0.016	33.243	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.840	-0.913	33.835	0.166	0.166	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.863	-0.931	36.240	0.103	0.103	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.004	0.007	35.872	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.087	-0.035	39.369	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.069	-0.030	41.245	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	157	TRP	0	-0.106	-0.059	37.757	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.886	-0.945	44.573	0.076	0.076	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.012	-0.013	42.960	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.014	0.001	47.062	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.054	-0.018	50.685	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.029	0.002	44.714	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.819	0.906	46.776	-0.061	-0.061	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.678	-0.783	42.852	0.099	0.099	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.869	0.906	41.766	-0.065	-0.065	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.837	-0.909	41.585	0.067	0.067	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.017	0.004	40.147	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.065	0.031	37.511	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.004	0.016	36.926	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.924	0.952	37.648	-0.081	-0.081	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.010	0.013	33.773	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.856	-0.916	32.928	0.112	0.112	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.035	-0.030	32.828	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.049	0.041	33.731	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.006	-0.004	28.415	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.790	0.885	29.154	-0.089	-0.089	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.998	-0.970	30.151	0.095	0.095	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.028	-0.024	29.321	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.099	-0.057	24.828	0.025	0.025	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.818	-0.894	21.252	0.225	0.225	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.017	-0.004	24.547	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.019	-0.003	25.855	0.022	0.022	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.085	-0.045	24.366	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.011	-0.008	25.444	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.930	-0.962	28.576	0.114	0.114	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.031	-0.022	32.337	0.006	0.006	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.035	0.020	33.860	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.034	-0.021	36.257	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.009	0.012	39.585	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.056	-0.051	41.956	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.060	0.022	45.252	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.813	-0.891	46.732	0.089	0.089	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.028	-0.034	44.432	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.063	-0.017	42.354	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.004	-0.002	42.317	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.008	-0.011	41.095	0.008	0.008	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.003	-0.005	37.040	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	HIS	0	-0.033	-0.020	35.201	0.012	0.012	0.000	0.000	0.000	0.000
199	A	199	HIS	0	-0.092	-0.045	37.868	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.908	-0.941	38.679	0.099	0.099	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.039	-0.015	38.421	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.062	0.031	41.423	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.872	-0.952	44.952	0.068	0.068	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.671	0.794	47.719	-0.090	-0.090	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.858	0.915	48.005	-0.060	-0.060	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.072	0.049	44.559	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.858	0.926	49.129	-0.079	-0.079	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.961	0.954	51.082	-0.075	-0.075	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.012	0.012	52.132	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.749	-0.840	48.090	0.086	0.086	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.028	-0.015	44.000	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.007	-0.031	41.395	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.001	0.020	37.199	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.035	-0.029	36.621	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.760	-0.863	31.543	0.219	0.219	0.000	0.000	0.000	0.000
216	A	216	TYR	0	0.010	-0.008	30.289	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.096	0.038	26.939	0.016	0.016	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.029	-0.007	25.564	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.879	0.928	18.973	-0.284	-0.284	0.000	0.000	0.000	0.000
220	A	220	TRP	0	0.020	0.001	18.652	-0.049	-0.049	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.861	0.900	16.078	-0.185	-0.185	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.002	0.001	15.815	0.078	0.078	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.076	-0.074	11.018	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	224	CYS	0	-0.027	-0.004	17.669	-0.074	-0.074	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.037	-0.016	20.753	0.035	0.035	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.849	-0.903	23.550	0.258	0.258	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.015	0.006	26.575	0.013	0.013	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.040	0.005	29.629	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.723	0.845	31.685	-0.222	-0.222	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.022	0.005	36.273	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.021	0.021	39.867	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.039	0.004	42.699	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.011	0.040	46.465	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.021	-0.028	48.848	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.903	-0.959	50.948	0.096	0.096	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.006	0.008	46.997	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.786	-0.865	51.649	0.088	0.088	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.802	-0.909	51.409	0.092	0.092	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.841	0.886	51.441	-0.084	-0.084	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.028	0.014	46.447	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.007	0.004	46.773	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.844	0.912	47.140	-0.094	-0.094	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.012	-0.003	44.029	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	TYR	0	-0.009	-0.034	39.566	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.825	-0.904	41.998	0.155	0.155	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.024	-0.006	42.104	0.007	0.007	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.022	-0.007	37.597	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.800	0.892	37.792	-0.142	-0.142	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.872	-0.931	37.470	0.182	0.182	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.041	-0.023	37.390	0.014	0.014	0.000	0.000	0.000	0.000
251	A	251	GLN	0	-0.002	-0.004	30.716	0.012	0.012	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.745	-0.840	32.820	0.281	0.281	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.062	-0.048	33.268	0.014	0.014	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.012	-0.012	30.888	0.012	0.012	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.007	-0.010	26.231	0.025	0.025	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.827	0.894	28.609	-0.243	-0.243	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.052	-0.013	29.928	0.005	0.005	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.020	0.007	23.912	0.021	0.021	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.889	0.943	24.228	-0.411	-0.411	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.839	-0.900	17.506	0.901	0.901	0.000	0.000	0.000	0.000
261	A	261	GLY	0	-0.032	-0.024	21.729	-0.043	-0.043	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.068	-0.015	23.252	-0.032	-0.032	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.869	0.938	24.370	-0.286	-0.286	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.046	0.027	24.122	-0.024	-0.024	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.828	0.906	25.963	-0.284	-0.284	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.886	-0.954	29.062	0.298	0.298	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.044	-0.016	26.507	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.788	-0.870	29.761	0.231	0.231	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.035	0.008	31.683	-0.021	-0.021	0.000	0.000	0.000	0.000
270	A	270	ARG	1	0.866	0.956	32.877	-0.259	-0.259	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.047	0.022	34.030	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.831	0.894	34.602	-0.221	-0.221	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.831	-0.899	37.534	0.171	0.171	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.029	-0.012	38.520	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.035	0.024	38.376	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.031	-0.024	41.631	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.753	0.873	41.610	-0.179	-0.179	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.002	0.011	45.193	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.038	-0.018	46.696	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	280	TYR	0	-0.010	-0.019	44.658	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.036	0.013	43.111	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.925	-0.938	42.909	0.112	0.112	0.000	0.000	0.000	0.000
283	A	283	TYR	0	-0.037	-0.042	43.919	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	284	PHE	0	-0.002	0.009	34.538	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	ILE	0	0.001	-0.012	38.959	0.006	0.006	0.000	0.000	0.000	0.000
286	A	286	HIS	0	0.009	0.025	33.392	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.795	0.871	27.849	-0.265	-0.265	0.000	0.000	0.000	0.000
288	A	288	THR	0	0.038	0.000	30.506	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.031	0.030	27.660	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	HIS	1	0.806	0.927	23.754	-0.349	-0.349	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.073	0.040	20.419	0.005	0.005	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.015	-0.012	19.688	-0.044	-0.044	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.078	0.008	16.094	0.103	0.103	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.038	0.007	12.304	-0.060	-0.060	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.796	-0.860	16.568	0.269	0.269	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.031	0.008	19.767	0.042	0.042	0.000	0.000	0.000	0.000
297	A	297	HIS	0	0.002	-0.002	22.499	0.020	0.020	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.809	-0.884	16.177	0.711	0.711	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.831	-0.873	18.093	0.429	0.429	0.000	0.000	0.000	0.000
300	A	300	PRO	0	-0.014	-0.023	18.552	0.059	0.059	0.000	0.000	0.000	0.000
301	A	301	TYR	0	0.049	-0.005	21.370	-0.026	-0.026	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.049	-0.018	23.775	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	GLY	0	0.074	0.024	27.232	-0.025	-0.025	0.000	0.000	0.000	0.000
304	A	304	PRO	0	0.002	0.000	30.238	0.014	0.014	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.810	-0.871	30.194	0.249	0.249	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.034	0.028	26.793	0.009	0.009	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.792	-0.913	25.465	0.298	0.298	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.005	0.007	19.654	0.012	0.012	0.000	0.000	0.000	0.000
309	A	309	ILE	0	-0.029	-0.012	20.718	-0.024	-0.024	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.015	0.007	19.728	0.084	0.084	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.892	0.904	15.497	-0.909	-0.909	0.000	0.000	0.000	0.000
312	A	312	ASN	0	0.023	-0.002	14.708	-0.108	-0.108	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.042	0.022	13.361	0.182	0.182	0.000	0.000	0.000	0.000
314	A	314	MET	0	-0.046	0.028	14.384	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	315	THR	0	0.023	-0.009	16.684	-0.018	-0.018	0.000	0.000	0.000	0.000
316	A	316	PHE	0	-0.015	-0.017	18.858	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	317	THR	0	-0.007	0.018	22.175	0.003	0.003	0.000	0.000	0.000	0.000
318	A	318	ILE	0	-0.083	-0.021	25.730	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.807	-0.931	28.962	0.262	0.262	0.000	0.000	0.000	0.000
320	A	320	PRO	0	0.010	0.010	31.714	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.044	0.004	34.898	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.086	-0.026	37.962	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	TYR	0	-0.037	-0.040	36.416	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.004	0.009	43.286	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	325	PRO	0	0.087	0.022	46.963	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	326	GLY	0	-0.047	-0.016	48.821	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.083	-0.032	49.425	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.009	-0.005	46.782	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	GLY	0	0.000	0.003	42.803	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	VAL	0	-0.023	-0.010	39.962	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.800	0.885	32.166	-0.202	-0.202	0.000	0.000	0.000	0.000
332	A	332	ILE	0	-0.003	0.012	34.058	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	333	GLH	0	-0.029	-0.050	28.411	0.015	0.015	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.749	-0.827	28.070	0.269	0.269	0.000	0.000	0.000	0.000
335	A	335	ASP	-1	-0.711	-0.857	22.895	0.405	0.405	0.000	0.000	0.000	0.000
336	A	336	ILE	0	-0.076	-0.056	22.904	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	337	VAL	0	0.047	0.035	17.074	0.043	0.043	0.000	0.000	0.000	0.000
338	A	338	VAL	0	-0.060	-0.012	18.407	-0.069	-0.069	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.788	-0.908	16.412	0.890	0.890	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.941	-0.966	17.055	0.581	0.581	0.000	0.000	0.000	0.000
341	A	341	GLY	0	-0.023	-0.021	18.887	-0.064	-0.064	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.888	0.942	20.827	-0.497	-0.497	0.000	0.000	0.000	0.000
343	A	343	GLY	0	0.063	0.046	21.868	0.045	0.045	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.706	0.814	18.200	-0.616	-0.616	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.775	0.856	23.071	-0.254	-0.254	0.000	0.000	0.000	0.000
346	A	346	LEU	0	-0.010	-0.010	19.676	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	347	THR	0	0.019	0.017	23.992	-0.010	-0.010	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.793	0.864	24.124	-0.359	-0.359	0.000	0.000	0.000	0.000
349	A	349	ALA	0	0.007	0.018	30.174	-0.014	-0.014	0.000	0.000	0.000	0.000
350	A	350	GLU	-1	-0.845	-0.911	33.079	0.182	0.182	0.000	0.000	0.000	0.000
351	A	351	ARG	1	0.848	0.902	31.317	-0.242	-0.242	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.859	-0.893	37.113	0.156	0.156	0.000	0.000	0.000	0.000
353	A	353	LEU	0	-0.012	0.003	40.771	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	ILE	0	-0.002	0.001	40.320	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	355	ILE	0	0.005	0.000	44.064	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.054	-0.038	43.829	-0.007	-0.007	0.000	0.000	0.000	0.000

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