FMO DATABASE

FMODB ID: GN271

Calculation Name: 4I36-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I36

Chain ID: D

ChEMBL ID:

UniProt ID: P00512

Base Structure: X-ray

Registration Date: 2023-06-19

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	319
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4356665.617403
FMO2-HF: Nuclear repulsion	4237542.709638
FMO2-HF: Total energy	-119122.907765
FMO2-MP2: Total energy	-119472.647275

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(D:1:MET)

Summations of interaction energy for fragment #1(D: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.
-22.999	-8.363	15.036	-10.35	-19.322	-0.044

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : 0.014

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	D	3	ARG	1	0.846	0.921	3.036	-2.220	1.767	0.017	-2.132	-1.871	0.008
4	D	4	ILE	0	0.019	0.026	2.993	-0.026	0.742	2.201	-0.779	-2.190	0.002
5	D	5	GLY	0	0.011	0.006	5.139	-1.320	-1.318	-0.001	-0.018	0.017	0.000
6	D	6	VAL	0	-0.029	-0.009	8.506	0.295	0.295	0.000	0.000	0.000	0.000
7	D	7	LEU	0	-0.018	0.014	11.273	-0.171	-0.171	0.000	0.000	0.000	0.000
8	D	8	THR	0	0.045	0.035	14.421	0.015	0.015	0.000	0.000	0.000	0.000
9	D	9	SER	0	-0.067	-0.042	17.336	-0.044	-0.044	0.000	0.000	0.000	0.000
10	D	10	GLY	0	0.039	0.035	19.082	-0.003	-0.003	0.000	0.000	0.000	0.000
11	D	11	GLY	0	-0.015	0.004	22.340	-0.002	-0.002	0.000	0.000	0.000	0.000
12	D	12	ALA	0	0.021	-0.003	23.546	0.019	0.019	0.000	0.000	0.000	0.000
13	D	13	SER	0	0.058	0.009	22.801	-0.022	-0.022	0.000	0.000	0.000	0.000
14	D	14	PRO	0	0.013	0.025	23.853	0.022	0.022	0.000	0.000	0.000	0.000
15	D	15	GLY	0	0.059	0.017	23.221	0.002	0.002	0.000	0.000	0.000	0.000
16	D	16	MET	0	-0.026	0.000	19.705	0.027	0.027	0.000	0.000	0.000	0.000
17	D	17	ASN	0	0.047	0.020	18.853	0.068	0.068	0.000	0.000	0.000	0.000
18	D	18	ALA	0	-0.020	-0.005	19.500	0.010	0.010	0.000	0.000	0.000	0.000
19	D	19	ALA	0	0.032	0.027	16.291	0.011	0.011	0.000	0.000	0.000	0.000
20	D	20	ILE	0	0.004	0.002	14.929	0.078	0.078	0.000	0.000	0.000	0.000
21	D	21	ARG	1	0.952	0.972	14.733	-0.163	-0.163	0.000	0.000	0.000	0.000
22	D	22	SER	0	-0.075	-0.050	15.177	-0.023	-0.023	0.000	0.000	0.000	0.000
23	D	23	VAL	0	0.035	0.022	9.619	-0.003	-0.003	0.000	0.000	0.000	0.000
24	D	24	VAL	0	0.000	-0.003	10.305	0.072	0.072	0.000	0.000	0.000	0.000
25	D	25	ARG	1	0.842	0.902	11.509	-0.222	-0.222	0.000	0.000	0.000	0.000
26	D	26	LYS	1	0.791	0.905	9.783	-0.429	-0.429	0.000	0.000	0.000	0.000
27	D	27	ALA	0	0.040	0.018	7.060	-0.098	-0.098	0.000	0.000	0.000	0.000
28	D	28	ILE	0	0.013	0.007	8.133	-0.404	-0.404	0.000	0.000	0.000	0.000
29	D	29	TYR	0	-0.079	-0.019	10.586	-0.166	-0.166	0.000	0.000	0.000	0.000
30	D	30	HIS	0	0.005	0.003	7.037	0.149	0.149	0.000	0.000	0.000	0.000
31	D	31	GLY	0	-0.009	0.002	7.077	-0.480	-0.480	0.000	0.000	0.000	0.000
32	D	32	VAL	0	-0.049	-0.021	3.583	-0.773	-0.365	0.014	-0.114	-0.308	0.000
33	D	33	GLU	-1	-0.860	-0.930	6.357	0.258	0.258	0.000	0.000	0.000	0.000
34	D	34	VAL	0	0.008	-0.001	6.502	0.404	0.404	0.000	0.000	0.000	0.000
35	D	35	TYR	0	-0.021	-0.024	8.928	-0.288	-0.288	0.000	0.000	0.000	0.000
36	D	36	GLY	0	0.002	0.003	10.913	0.197	0.197	0.000	0.000	0.000	0.000
37	D	37	VAL	0	-0.007	-0.011	12.415	-0.065	-0.065	0.000	0.000	0.000	0.000
38	D	38	TYR	0	-0.008	-0.010	15.207	-0.004	-0.004	0.000	0.000	0.000	0.000
39	D	39	HIS	0	0.031	-0.006	18.913	0.001	0.001	0.000	0.000	0.000	0.000
40	D	40	GLY	0	0.062	0.037	17.465	-0.018	-0.018	0.000	0.000	0.000	0.000
41	D	41	TYR	0	0.000	-0.037	13.130	0.019	0.019	0.000	0.000	0.000	0.000
42	D	42	ALA	0	0.000	-0.003	17.605	-0.012	-0.012	0.000	0.000	0.000	0.000
43	D	43	GLY	0	0.046	0.024	19.334	-0.024	-0.024	0.000	0.000	0.000	0.000
44	D	44	LEU	0	-0.045	-0.017	12.495	-0.007	-0.007	0.000	0.000	0.000	0.000
45	D	45	ILE	0	-0.019	-0.009	16.550	-0.010	-0.010	0.000	0.000	0.000	0.000
46	D	46	ALA	0	-0.028	-0.005	18.866	-0.026	-0.026	0.000	0.000	0.000	0.000
47	D	47	GLY	0	0.010	0.015	17.540	-0.027	-0.027	0.000	0.000	0.000	0.000
48	D	48	ASN	0	-0.084	-0.033	18.513	-0.030	-0.030	0.000	0.000	0.000	0.000
49	D	49	ILE	0	-0.011	-0.012	12.831	0.060	0.060	0.000	0.000	0.000	0.000
50	D	50	LYS	1	0.891	0.944	15.054	-0.240	-0.240	0.000	0.000	0.000	0.000
51	D	51	LYS	1	0.833	0.933	11.763	0.242	0.242	0.000	0.000	0.000	0.000
52	D	52	LEU	0	-0.043	0.000	12.958	-0.029	-0.029	0.000	0.000	0.000	0.000
53	D	53	GLU	-1	-0.799	-0.893	13.605	-0.101	-0.101	0.000	0.000	0.000	0.000
54	D	54	VAL	0	0.035	0.005	15.304	0.049	0.049	0.000	0.000	0.000	0.000
55	D	55	GLY	0	-0.008	-0.010	16.936	0.026	0.026	0.000	0.000	0.000	0.000
56	D	56	ASP	-1	-0.823	-0.916	17.636	0.142	0.142	0.000	0.000	0.000	0.000
57	D	57	VAL	0	-0.035	-0.022	16.308	0.022	0.022	0.000	0.000	0.000	0.000
58	D	58	GLY	0	-0.057	-0.036	19.373	0.000	0.000	0.000	0.000	0.000	0.000
59	D	59	ASP	-1	-0.844	-0.909	22.046	0.091	0.091	0.000	0.000	0.000	0.000
60	D	60	ILE	0	0.029	-0.002	19.100	0.000	0.000	0.000	0.000	0.000	0.000
61	D	61	ILE	0	-0.038	-0.002	22.030	0.012	0.012	0.000	0.000	0.000	0.000
62	D	62	HIS	0	0.034	0.019	23.362	0.020	0.020	0.000	0.000	0.000	0.000
63	D	63	ARG	1	0.853	0.944	25.533	-0.129	-0.129	0.000	0.000	0.000	0.000
64	D	64	GLY	0	0.084	0.048	25.492	0.018	0.018	0.000	0.000	0.000	0.000
65	D	65	GLY	0	-0.015	-0.012	25.776	-0.001	-0.001	0.000	0.000	0.000	0.000
66	D	66	THR	0	-0.006	-0.029	19.953	0.013	0.013	0.000	0.000	0.000	0.000
67	D	67	ILE	0	0.008	0.000	18.793	-0.014	-0.014	0.000	0.000	0.000	0.000
68	D	68	LEU	0	-0.014	0.011	15.583	-0.013	-0.013	0.000	0.000	0.000	0.000
69	D	69	TYR	0	-0.012	-0.003	19.789	-0.007	-0.007	0.000	0.000	0.000	0.000
70	D	70	THR	0	-0.020	-0.033	20.565	0.042	0.042	0.000	0.000	0.000	0.000
71	D	71	ALA	0	0.024	0.000	21.767	-0.030	-0.030	0.000	0.000	0.000	0.000
72	D	72	ARG	1	0.945	0.980	22.093	-0.141	-0.141	0.000	0.000	0.000	0.000
73	D	73	CYS	0	0.010	0.025	20.393	-0.011	-0.011	0.000	0.000	0.000	0.000
74	D	74	PRO	0	0.026	0.014	21.873	0.016	0.016	0.000	0.000	0.000	0.000
75	D	75	GLU	-1	-0.732	-0.860	22.319	0.187	0.187	0.000	0.000	0.000	0.000
76	D	76	PHE	0	0.024	0.006	13.582	-0.010	-0.010	0.000	0.000	0.000	0.000
77	D	77	LYS	1	0.813	0.913	18.886	-0.255	-0.255	0.000	0.000	0.000	0.000
78	D	78	THR	0	-0.016	-0.013	21.290	-0.019	-0.019	0.000	0.000	0.000	0.000
79	D	79	GLU	-1	-0.771	-0.902	19.274	0.184	0.184	0.000	0.000	0.000	0.000
80	D	80	GLU	-1	-0.838	-0.901	19.524	0.141	0.141	0.000	0.000	0.000	0.000
81	D	81	GLY	0	0.040	0.015	20.052	0.008	0.008	0.000	0.000	0.000	0.000
82	D	82	GLN	0	-0.032	-0.028	15.689	0.022	0.022	0.000	0.000	0.000	0.000
83	D	83	LYS	1	0.839	0.929	15.194	-0.135	-0.135	0.000	0.000	0.000	0.000
84	D	84	LYS	1	0.902	0.941	16.239	-0.142	-0.142	0.000	0.000	0.000	0.000
85	D	85	GLY	0	-0.017	-0.014	15.032	0.015	0.015	0.000	0.000	0.000	0.000
86	D	86	ILE	0	-0.011	-0.012	10.892	0.061	0.061	0.000	0.000	0.000	0.000
87	D	87	GLU	-1	-0.952	-0.975	12.278	0.184	0.184	0.000	0.000	0.000	0.000
88	D	88	GLN	0	0.001	-0.002	14.663	-0.024	-0.024	0.000	0.000	0.000	0.000
89	D	89	LEU	0	-0.025	0.001	8.975	-0.015	-0.015	0.000	0.000	0.000	0.000
90	D	90	LYS	1	0.986	0.989	10.297	-0.139	-0.139	0.000	0.000	0.000	0.000
91	D	91	LYS	1	0.890	0.967	11.249	-0.226	-0.226	0.000	0.000	0.000	0.000
92	D	92	HIS	0	-0.055	-0.034	11.701	-0.133	-0.133	0.000	0.000	0.000	0.000
93	D	93	GLY	0	-0.006	-0.006	8.995	-0.039	-0.039	0.000	0.000	0.000	0.000
94	D	94	ILE	0	-0.062	-0.027	6.287	-0.139	-0.139	0.000	0.000	0.000	0.000
95	D	95	GLU	-1	-0.787	-0.901	2.332	-9.823	-5.311	4.174	-4.035	-4.650	-0.039
96	D	96	GLY	0	0.045	0.022	2.933	-1.747	-0.180	1.206	-1.065	-1.708	-0.005
97	D	97	LEU	0	-0.054	-0.015	3.855	-0.167	-0.514	0.006	0.578	-0.238	0.000
98	D	98	VAL	0	0.025	0.011	6.937	-0.258	-0.258	0.000	0.000	0.000	0.000
99	D	99	VAL	0	-0.004	-0.014	8.957	-0.157	-0.157	0.000	0.000	0.000	0.000
100	D	100	ILE	0	-0.021	-0.010	12.107	-0.049	-0.049	0.000	0.000	0.000	0.000
101	D	101	GLY	0	0.037	0.001	15.237	-0.036	-0.036	0.000	0.000	0.000	0.000
102	D	102	GLY	0	0.075	0.052	18.227	-0.003	-0.003	0.000	0.000	0.000	0.000
103	D	103	ASP	-1	-0.741	-0.852	18.855	0.265	0.265	0.000	0.000	0.000	0.000
104	D	104	GLY	0	-0.041	-0.035	19.265	0.015	0.015	0.000	0.000	0.000	0.000
105	D	105	SER	0	-0.122	-0.084	16.217	0.029	0.029	0.000	0.000	0.000	0.000
106	D	106	TYR	0	0.147	0.059	14.709	0.070	0.070	0.000	0.000	0.000	0.000
107	D	107	GLN	0	0.021	0.021	14.952	0.007	0.007	0.000	0.000	0.000	0.000
108	D	108	GLY	0	-0.048	-0.023	15.230	-0.010	-0.010	0.000	0.000	0.000	0.000
109	D	109	ALA	0	0.035	0.009	10.890	0.018	0.018	0.000	0.000	0.000	0.000
110	D	110	LYS	1	0.903	0.947	11.000	-0.221	-0.221	0.000	0.000	0.000	0.000
111	D	111	LYS	1	0.871	0.925	12.965	-0.218	-0.218	0.000	0.000	0.000	0.000
112	D	112	LEU	0	0.009	0.004	9.458	-0.023	-0.023	0.000	0.000	0.000	0.000
113	D	113	THR	0	-0.025	0.002	7.359	-0.021	-0.021	0.000	0.000	0.000	0.000
114	D	114	GLU	-1	-0.836	-0.887	9.700	0.143	0.143	0.000	0.000	0.000	0.000
115	D	115	HIS	0	-0.071	-0.037	11.989	-0.046	-0.046	0.000	0.000	0.000	0.000
116	D	116	GLY	0	-0.023	-0.005	9.347	-0.008	-0.008	0.000	0.000	0.000	0.000
117	D	117	PHE	0	-0.047	-0.026	6.424	-0.115	-0.115	0.000	0.000	0.000	0.000
118	D	118	PRO	0	0.033	0.017	2.314	-0.331	-0.254	2.050	-0.516	-1.610	0.001
119	D	119	CYS	0	-0.094	-0.045	4.361	0.533	0.655	-0.001	-0.007	-0.114	0.000
120	D	120	VAL	0	0.051	0.026	6.025	-0.203	-0.203	0.000	0.000	0.000	0.000
121	D	121	GLY	0	-0.009	0.004	8.463	0.069	0.069	0.000	0.000	0.000	0.000
122	D	122	VAL	0	0.003	-0.018	11.974	-0.012	-0.012	0.000	0.000	0.000	0.000
123	D	123	PRO	0	0.050	0.029	14.413	-0.013	-0.013	0.000	0.000	0.000	0.000
124	D	124	GLY	0	-0.032	-0.023	18.123	-0.019	-0.019	0.000	0.000	0.000	0.000
125	D	125	THR	0	-0.021	-0.045	20.020	0.002	0.002	0.000	0.000	0.000	0.000
126	D	126	ILE	0	-0.007	0.005	23.480	-0.001	-0.001	0.000	0.000	0.000	0.000
127	D	127	ASP	-1	-0.793	-0.894	26.719	0.181	0.181	0.000	0.000	0.000	0.000
128	D	128	ASN	0	-0.029	-0.010	25.500	0.004	0.004	0.000	0.000	0.000	0.000
129	D	129	ASP	-1	-0.884	-0.936	25.231	0.197	0.197	0.000	0.000	0.000	0.000
130	D	130	ILE	0	-0.067	-0.028	19.087	0.012	0.012	0.000	0.000	0.000	0.000
131	D	131	PRO	0	0.016	0.009	20.601	-0.001	-0.001	0.000	0.000	0.000	0.000
132	D	132	GLY	0	0.033	0.019	19.454	0.025	0.025	0.000	0.000	0.000	0.000
133	D	133	THR	0	-0.059	-0.058	19.822	0.021	0.021	0.000	0.000	0.000	0.000
134	D	134	ASP	-1	-0.776	-0.877	21.704	0.158	0.158	0.000	0.000	0.000	0.000
135	D	135	PHE	0	-0.025	-0.016	23.745	-0.012	-0.012	0.000	0.000	0.000	0.000
136	D	136	THR	0	-0.020	-0.002	21.817	0.021	0.021	0.000	0.000	0.000	0.000
137	D	137	ILE	0	-0.080	-0.032	18.332	-0.016	-0.016	0.000	0.000	0.000	0.000
138	D	138	GLY	0	0.028	0.006	22.532	0.011	0.011	0.000	0.000	0.000	0.000
139	D	139	PHE	0	0.015	0.014	25.739	-0.018	-0.018	0.000	0.000	0.000	0.000
140	D	140	ASP	-1	-0.768	-0.860	27.834	0.125	0.125	0.000	0.000	0.000	0.000
141	D	141	THR	0	-0.029	-0.045	28.241	-0.013	-0.013	0.000	0.000	0.000	0.000
142	D	142	ALA	0	0.026	0.020	29.926	-0.012	-0.012	0.000	0.000	0.000	0.000
143	D	143	LEU	0	-0.029	-0.009	31.779	-0.011	-0.011	0.000	0.000	0.000	0.000
144	D	144	ASN	0	-0.034	-0.034	33.135	-0.015	-0.015	0.000	0.000	0.000	0.000
145	D	145	THR	0	-0.058	-0.031	33.540	-0.006	-0.006	0.000	0.000	0.000	0.000
146	D	146	VAL	0	-0.020	-0.013	35.671	-0.006	-0.006	0.000	0.000	0.000	0.000
147	D	147	ILE	0	0.016	0.001	37.985	-0.005	-0.005	0.000	0.000	0.000	0.000
148	D	148	ASP	-1	-0.849	-0.877	39.349	0.075	0.075	0.000	0.000	0.000	0.000
149	D	149	ALA	0	-0.006	-0.010	40.765	-0.005	-0.005	0.000	0.000	0.000	0.000
150	D	150	ILE	0	-0.046	-0.025	41.298	-0.004	-0.004	0.000	0.000	0.000	0.000
151	D	151	ASP	-1	-0.920	-0.973	43.622	0.067	0.067	0.000	0.000	0.000	0.000
152	D	152	LYS	1	0.832	0.901	43.024	-0.076	-0.076	0.000	0.000	0.000	0.000
153	D	153	ILE	0	-0.018	-0.001	45.836	-0.003	-0.003	0.000	0.000	0.000	0.000
154	D	154	ARG	1	0.808	0.896	46.765	-0.065	-0.065	0.000	0.000	0.000	0.000
155	D	155	ASP	-1	-0.916	-0.946	50.014	0.051	0.051	0.000	0.000	0.000	0.000
156	D	156	THR	0	-0.061	-0.025	52.116	-0.002	-0.002	0.000	0.000	0.000	0.000
157	D	157	ALA	0	-0.043	-0.021	54.035	0.001	0.001	0.000	0.000	0.000	0.000
158	D	158	THR	0	0.002	0.011	56.704	-0.002	-0.002	0.000	0.000	0.000	0.000
159	D	159	SER	0	-0.026	-0.025	59.147	0.000	0.000	0.000	0.000	0.000	0.000
160	D	160	HIS	0	-0.065	-0.047	61.407	0.000	0.000	0.000	0.000	0.000	0.000
161	D	161	GLU	-1	-0.829	-0.891	56.476	0.046	0.046	0.000	0.000	0.000	0.000
162	D	162	ARG	1	0.934	0.975	55.477	-0.045	-0.045	0.000	0.000	0.000	0.000
163	D	163	THR	0	-0.024	-0.009	52.933	0.001	0.001	0.000	0.000	0.000	0.000
164	D	164	TYR	0	0.040	0.020	48.955	0.001	0.001	0.000	0.000	0.000	0.000
165	D	165	VAL	0	-0.014	0.001	45.844	0.001	0.001	0.000	0.000	0.000	0.000
166	D	166	ILE	0	0.006	-0.002	41.599	0.000	0.000	0.000	0.000	0.000	0.000
167	D	167	GLU	-1	-0.843	-0.917	39.787	0.089	0.089	0.000	0.000	0.000	0.000
168	D	168	VAL	0	-0.019	-0.015	36.640	0.002	0.002	0.000	0.000	0.000	0.000
169	D	169	MET	0	-0.044	-0.031	32.364	0.003	0.003	0.000	0.000	0.000	0.000
170	D	170	GLY	0	0.037	0.011	32.708	-0.002	-0.002	0.000	0.000	0.000	0.000
171	D	171	ARG	1	0.754	0.869	31.790	-0.114	-0.114	0.000	0.000	0.000	0.000
172	D	172	HIS	0	0.040	0.007	29.267	-0.011	-0.011	0.000	0.000	0.000	0.000
173	D	173	ALA	0	0.027	0.030	29.632	-0.004	-0.004	0.000	0.000	0.000	0.000
174	D	174	GLY	0	-0.014	-0.021	31.746	-0.001	-0.001	0.000	0.000	0.000	0.000
175	D	175	ASP	-1	-0.837	-0.899	30.279	0.139	0.139	0.000	0.000	0.000	0.000
176	D	176	ILE	0	0.042	0.016	30.519	-0.005	-0.005	0.000	0.000	0.000	0.000
177	D	177	ALA	0	0.027	0.036	33.748	-0.006	-0.006	0.000	0.000	0.000	0.000
178	D	178	LEU	0	-0.011	0.002	35.213	-0.006	-0.006	0.000	0.000	0.000	0.000
179	D	179	TRP	0	0.031	-0.004	32.082	-0.005	-0.005	0.000	0.000	0.000	0.000
180	D	180	SER	0	-0.016	-0.028	36.267	-0.006	-0.006	0.000	0.000	0.000	0.000
181	D	181	GLY	0	0.042	0.011	37.942	-0.005	-0.005	0.000	0.000	0.000	0.000
182	D	182	LEU	0	-0.046	-0.023	38.542	-0.005	-0.005	0.000	0.000	0.000	0.000
183	D	183	ALA	0	-0.035	-0.013	38.381	-0.004	-0.004	0.000	0.000	0.000	0.000
184	D	184	GLY	0	0.047	0.033	40.496	-0.003	-0.003	0.000	0.000	0.000	0.000
185	D	185	GLY	0	-0.014	0.005	42.909	-0.004	-0.004	0.000	0.000	0.000	0.000
186	D	186	ALA	0	-0.054	-0.029	44.156	-0.003	-0.003	0.000	0.000	0.000	0.000
187	D	187	GLU	-1	-0.838	-0.895	45.944	0.052	0.052	0.000	0.000	0.000	0.000
188	D	188	THR	0	0.009	-0.010	46.462	-0.001	-0.001	0.000	0.000	0.000	0.000
189	D	189	ILE	0	0.012	0.017	40.142	0.001	0.001	0.000	0.000	0.000	0.000
190	D	190	LEU	0	-0.035	-0.001	42.545	-0.001	-0.001	0.000	0.000	0.000	0.000
191	D	191	ILE	0	-0.025	-0.009	37.374	0.004	0.004	0.000	0.000	0.000	0.000
192	D	192	PRO	0	0.004	-0.008	35.275	-0.004	-0.004	0.000	0.000	0.000	0.000
193	D	193	GLU	-1	-0.781	-0.888	33.646	0.112	0.112	0.000	0.000	0.000	0.000
194	D	194	ALA	0	-0.045	-0.025	37.471	-0.003	-0.003	0.000	0.000	0.000	0.000
195	D	195	ASP	-1	-0.888	-0.927	41.007	0.070	0.070	0.000	0.000	0.000	0.000
196	D	196	TYR	0	-0.039	-0.038	44.072	-0.002	-0.002	0.000	0.000	0.000	0.000
197	D	197	ASP	-1	-0.797	-0.902	46.785	0.050	0.050	0.000	0.000	0.000	0.000
198	D	198	MET	0	-0.006	-0.004	50.515	0.000	0.000	0.000	0.000	0.000	0.000
199	D	199	ASN	0	-0.007	-0.007	51.766	-0.002	-0.002	0.000	0.000	0.000	0.000
200	D	200	ASP	-1	-0.830	-0.898	50.612	0.054	0.054	0.000	0.000	0.000	0.000
201	D	201	VAL	0	-0.033	-0.016	49.111	0.000	0.000	0.000	0.000	0.000	0.000
202	D	202	ILE	0	0.045	0.024	51.924	-0.001	-0.001	0.000	0.000	0.000	0.000
203	D	203	ALA	0	-0.004	0.006	55.370	-0.001	-0.001	0.000	0.000	0.000	0.000
204	D	204	ARG	1	0.737	0.842	50.320	-0.058	-0.058	0.000	0.000	0.000	0.000
205	D	205	LEU	0	0.028	0.013	53.511	-0.001	-0.001	0.000	0.000	0.000	0.000
206	D	206	LYS	1	0.900	0.959	55.560	-0.041	-0.041	0.000	0.000	0.000	0.000
207	D	207	ARG	1	0.952	0.998	54.339	-0.047	-0.047	0.000	0.000	0.000	0.000
208	D	208	GLY	0	-0.019	-0.013	56.645	-0.001	-0.001	0.000	0.000	0.000	0.000
209	D	209	HIS	0	-0.018	-0.018	57.634	0.001	0.001	0.000	0.000	0.000	0.000
210	D	210	GLU	-1	-0.899	-0.950	60.142	0.036	0.036	0.000	0.000	0.000	0.000
211	D	211	ARG	1	0.871	0.944	54.962	-0.045	-0.045	0.000	0.000	0.000	0.000
212	D	212	GLY	0	0.025	0.014	61.476	0.000	0.000	0.000	0.000	0.000	0.000
213	D	213	LYS	1	0.730	0.853	51.245	-0.052	-0.052	0.000	0.000	0.000	0.000
214	D	214	LYS	1	0.988	0.978	55.493	-0.043	-0.043	0.000	0.000	0.000	0.000
215	D	215	HIS	0	0.005	0.019	51.711	0.001	0.001	0.000	0.000	0.000	0.000
216	D	216	SER	0	-0.060	-0.045	52.034	0.000	0.000	0.000	0.000	0.000	0.000
217	D	217	ILE	0	0.025	0.023	45.976	0.000	0.000	0.000	0.000	0.000	0.000
218	D	218	ILE	0	-0.002	-0.010	46.291	0.001	0.001	0.000	0.000	0.000	0.000
219	D	219	ILE	0	0.025	0.015	40.061	0.001	0.001	0.000	0.000	0.000	0.000
220	D	220	VAL	0	0.018	0.008	41.835	-0.001	-0.001	0.000	0.000	0.000	0.000
221	D	221	ALA	0	0.041	0.019	36.628	0.003	0.003	0.000	0.000	0.000	0.000
222	D	222	GLU	-1	-0.748	-0.869	33.664	0.125	0.125	0.000	0.000	0.000	0.000
223	D	223	GLY	0	-0.069	-0.045	36.472	-0.002	-0.002	0.000	0.000	0.000	0.000
224	D	224	VAL	0	-0.074	-0.003	37.183	-0.002	-0.002	0.000	0.000	0.000	0.000
225	D	225	GLY	0	0.026	0.009	40.658	-0.004	-0.004	0.000	0.000	0.000	0.000
226	D	226	SER	0	-0.051	-0.012	41.949	0.001	0.001	0.000	0.000	0.000	0.000
227	D	227	GLY	0	0.056	0.004	43.536	-0.003	-0.003	0.000	0.000	0.000	0.000
228	D	228	VAL	0	-0.005	-0.013	45.251	-0.004	-0.004	0.000	0.000	0.000	0.000
229	D	229	ASP	-1	-0.942	-0.961	47.238	0.059	0.059	0.000	0.000	0.000	0.000
230	D	230	PHE	0	0.086	0.038	44.199	-0.003	-0.003	0.000	0.000	0.000	0.000
231	D	231	GLY	0	-0.004	-0.004	49.152	-0.002	-0.002	0.000	0.000	0.000	0.000
232	D	232	ARG	1	0.938	0.959	50.104	-0.060	-0.060	0.000	0.000	0.000	0.000
233	D	233	GLN	0	-0.018	-0.007	49.442	-0.003	-0.003	0.000	0.000	0.000	0.000
234	D	234	ILE	0	0.005	-0.007	50.279	-0.002	-0.002	0.000	0.000	0.000	0.000
235	D	235	GLN	0	0.025	0.027	54.470	-0.001	-0.001	0.000	0.000	0.000	0.000
236	D	236	GLU	-1	-0.951	-0.973	56.996	0.040	0.040	0.000	0.000	0.000	0.000
237	D	237	ALA	0	-0.023	-0.004	57.186	-0.002	-0.002	0.000	0.000	0.000	0.000
238	D	238	THR	0	-0.117	-0.075	57.475	-0.001	-0.001	0.000	0.000	0.000	0.000
239	D	239	GLY	0	0.018	0.016	60.123	-0.001	-0.001	0.000	0.000	0.000	0.000
240	D	240	PHE	0	-0.023	-0.022	57.632	-0.001	-0.001	0.000	0.000	0.000	0.000
241	D	241	GLU	-1	-0.802	-0.883	57.785	0.043	0.043	0.000	0.000	0.000	0.000
242	D	242	THR	0	-0.059	-0.029	51.979	0.001	0.001	0.000	0.000	0.000	0.000
243	D	243	ARG	1	0.728	0.850	51.860	-0.047	-0.047	0.000	0.000	0.000	0.000
244	D	244	VAL	0	0.015	-0.001	46.350	0.001	0.001	0.000	0.000	0.000	0.000
245	D	245	THR	0	-0.023	-0.001	42.960	-0.001	-0.001	0.000	0.000	0.000	0.000
246	D	246	VAL	0	0.020	0.008	40.537	0.002	0.002	0.000	0.000	0.000	0.000
247	D	247	LEU	0	0.019	0.022	38.098	0.001	0.001	0.000	0.000	0.000	0.000
248	D	248	GLY	0	0.052	0.029	36.812	0.001	0.001	0.000	0.000	0.000	0.000
249	D	249	HIS	0	0.013	-0.025	31.772	0.002	0.002	0.000	0.000	0.000	0.000
250	D	250	VAL	0	0.025	0.021	32.985	0.008	0.008	0.000	0.000	0.000	0.000
251	D	251	GLN	0	0.040	0.015	32.908	0.003	0.003	0.000	0.000	0.000	0.000
252	D	252	ARG	1	0.851	0.920	27.834	-0.173	-0.173	0.000	0.000	0.000	0.000
253	D	253	GLY	0	-0.045	-0.003	28.686	0.014	0.014	0.000	0.000	0.000	0.000
254	D	254	GLY	0	0.047	0.018	30.968	-0.005	-0.005	0.000	0.000	0.000	0.000
255	D	255	SER	0	-0.098	-0.081	29.252	0.012	0.012	0.000	0.000	0.000	0.000
256	D	256	PRO	0	0.022	0.016	25.230	-0.005	-0.005	0.000	0.000	0.000	0.000
257	D	257	THR	0	0.039	-0.010	28.068	-0.006	-0.006	0.000	0.000	0.000	0.000
258	D	258	ALA	0	-0.008	-0.014	27.835	0.013	0.013	0.000	0.000	0.000	0.000
259	D	259	PHE	0	0.032	0.018	26.014	0.011	0.011	0.000	0.000	0.000	0.000
260	D	260	ASP	-1	-0.676	-0.806	24.743	0.218	0.218	0.000	0.000	0.000	0.000
261	D	261	ARG	1	0.832	0.908	23.127	-0.118	-0.118	0.000	0.000	0.000	0.000
262	D	262	VAL	0	-0.015	0.007	22.163	0.023	0.023	0.000	0.000	0.000	0.000
263	D	263	LEU	0	0.010	0.020	20.809	0.025	0.025	0.000	0.000	0.000	0.000
264	D	264	ALA	0	0.033	0.006	18.975	0.038	0.038	0.000	0.000	0.000	0.000
265	D	265	SER	0	-0.072	-0.055	17.514	0.058	0.058	0.000	0.000	0.000	0.000
266	D	266	ARG	1	0.945	0.982	16.730	-0.168	-0.168	0.000	0.000	0.000	0.000
267	D	267	LEU	0	0.024	0.018	15.630	0.045	0.045	0.000	0.000	0.000	0.000
268	D	268	GLY	0	0.016	0.005	13.339	0.096	0.096	0.000	0.000	0.000	0.000
269	D	269	ALA	0	-0.011	-0.014	11.737	0.187	0.187	0.000	0.000	0.000	0.000
270	D	270	ARG	1	0.942	0.958	11.237	-0.286	-0.286	0.000	0.000	0.000	0.000
271	D	271	ALA	0	0.015	0.000	9.323	0.071	0.071	0.000	0.000	0.000	0.000
272	D	272	VAL	0	-0.025	-0.009	6.305	0.401	0.401	0.000	0.000	0.000	0.000
273	D	273	GLU	-1	-0.843	-0.915	6.582	1.066	1.066	0.000	0.000	0.000	0.000
274	D	274	LEU	0	-0.017	-0.012	7.481	0.020	0.020	0.000	0.000	0.000	0.000
275	D	275	LEU	0	-0.020	-0.004	2.477	-1.714	-0.900	2.053	-0.526	-2.342	0.004
276	D	276	LEU	0	-0.032	-0.024	2.351	-4.447	-2.164	3.319	-1.709	-3.893	-0.015
277	D	277	GLU	-1	-0.889	-0.909	4.336	-0.298	-0.144	0.000	0.002	-0.157	0.000
278	D	278	GLY	0	-0.031	-0.018	3.873	-0.277	-0.139	0.000	-0.017	-0.121	0.000
279	D	279	LYS	1	0.802	0.898	4.712	-0.592	-0.524	-0.001	-0.002	-0.065	0.000
280	D	280	GLY	0	0.020	-0.007	4.536	-0.216	-0.133	-0.001	-0.010	-0.072	0.000
281	D	281	GLY	0	0.018	0.009	6.298	-0.037	-0.037	0.000	0.000	0.000	0.000
282	D	282	ARG	1	0.840	0.930	8.959	-0.362	-0.362	0.000	0.000	0.000	0.000
283	D	283	CYS	0	-0.014	0.003	10.607	0.086	0.086	0.000	0.000	0.000	0.000
284	D	284	VAL	0	-0.029	-0.016	11.784	-0.047	-0.047	0.000	0.000	0.000	0.000
285	D	285	GLY	0	0.049	0.011	14.454	-0.014	-0.014	0.000	0.000	0.000	0.000
286	D	286	ILE	0	-0.075	-0.035	18.186	0.003	0.003	0.000	0.000	0.000	0.000
287	D	287	GLN	0	0.018	0.012	21.292	-0.001	-0.001	0.000	0.000	0.000	0.000
288	D	288	ASN	0	-0.004	-0.001	23.768	-0.007	-0.007	0.000	0.000	0.000	0.000
289	D	289	ASN	0	-0.050	-0.029	25.685	0.002	0.002	0.000	0.000	0.000	0.000
290	D	290	GLN	0	-0.029	-0.014	22.704	-0.006	-0.006	0.000	0.000	0.000	0.000
291	D	291	LEU	0	-0.043	-0.026	17.641	0.009	0.009	0.000	0.000	0.000	0.000
292	D	292	VAL	0	0.009	0.014	17.670	-0.016	-0.016	0.000	0.000	0.000	0.000
293	D	293	ASP	-1	-0.828	-0.905	12.795	0.437	0.437	0.000	0.000	0.000	0.000
294	D	294	HIS	0	-0.004	0.007	14.419	-0.048	-0.048	0.000	0.000	0.000	0.000
295	D	295	ASP	-1	-0.820	-0.918	13.431	0.276	0.276	0.000	0.000	0.000	0.000
296	D	296	ILE	0	-0.012	-0.014	11.148	-0.009	-0.009	0.000	0.000	0.000	0.000
297	D	297	ALA	0	-0.017	-0.018	14.811	-0.014	-0.014	0.000	0.000	0.000	0.000
298	D	298	GLU	-1	-0.960	-0.976	17.485	0.158	0.158	0.000	0.000	0.000	0.000
299	D	299	ALA	0	0.020	0.012	17.637	-0.011	-0.011	0.000	0.000	0.000	0.000
300	D	300	LEU	0	-0.084	-0.064	17.491	-0.009	-0.009	0.000	0.000	0.000	0.000
301	D	301	ALA	0	-0.028	0.008	20.517	-0.012	-0.012	0.000	0.000	0.000	0.000
302	D	302	ASN	0	-0.080	-0.032	23.068	-0.009	-0.009	0.000	0.000	0.000	0.000
303	D	303	LYS	1	0.955	0.980	24.975	-0.098	-0.098	0.000	0.000	0.000	0.000
304	D	304	HIS	0	0.015	-0.011	26.380	0.004	0.004	0.000	0.000	0.000	0.000
305	D	305	THR	0	-0.068	-0.039	27.826	-0.011	-0.011	0.000	0.000	0.000	0.000
306	D	306	ILE	0	0.036	0.039	30.653	0.004	0.004	0.000	0.000	0.000	0.000
307	D	307	ASP	-1	-0.821	-0.913	33.047	0.093	0.093	0.000	0.000	0.000	0.000
308	D	308	GLN	0	0.033	-0.010	34.625	-0.002	-0.002	0.000	0.000	0.000	0.000
309	D	309	ARG	1	0.800	0.870	37.918	-0.071	-0.071	0.000	0.000	0.000	0.000
310	D	310	MET	0	0.009	0.007	35.437	-0.003	-0.003	0.000	0.000	0.000	0.000
311	D	311	TYR	0	0.042	0.011	38.809	-0.004	-0.004	0.000	0.000	0.000	0.000
312	D	312	ALA	0	-0.048	-0.017	40.441	-0.004	-0.004	0.000	0.000	0.000	0.000
313	D	313	LEU	0	0.016	0.002	41.203	-0.003	-0.003	0.000	0.000	0.000	0.000
314	D	314	SER	0	-0.038	-0.038	41.768	-0.002	-0.002	0.000	0.000	0.000	0.000
315	D	315	LYS	1	0.880	0.944	43.762	-0.073	-0.073	0.000	0.000	0.000	0.000
316	D	316	GLU	-1	-0.826	-0.876	46.588	0.057	0.057	0.000	0.000	0.000	0.000
317	D	317	LEU	0	-0.026	-0.016	44.368	-0.002	-0.002	0.000	0.000	0.000	0.000
318	D	318	SER	0	-0.058	0.003	47.909	-0.002	-0.002	0.000	0.000	0.000	0.000
319	D	319	ILE	0	-0.065	-0.025	49.602	-0.004	-0.004	0.000	0.000	0.000	0.000

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