FMO DATABASE

FMODB ID: 94G22

Calculation Name: 3H04-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H04

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-06-21

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	272
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4003504.354532
FMO2-HF: Nuclear repulsion	3894946.259993
FMO2-HF: Total energy	-108558.094538
FMO2-MP2: Total energy	-108876.893685

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:3:GLU)

Summations of interaction energy for fragment #1(A:3:GLU)

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.
15.302	22.183	2.835	-3.648	-6.064	0.002

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.957 / q_NPA : -0.987

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	5	LYS	1	0.938	0.967	3.836	-41.177	-39.238	-0.021	-0.900	-1.018	0.003
4	A	6	TYR	0	0.020	0.019	5.880	-4.129	-4.129	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.913	0.945	9.437	-17.747	-17.747	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.051	0.044	12.392	-0.835	-0.835	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.074	-0.027	15.605	0.320	0.320	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.052	0.010	18.682	-0.410	-0.410	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.978	0.970	21.176	-11.488	-11.488	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.805	-0.849	23.972	12.878	12.878	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.037	-0.013	22.598	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	14	PHE	0	0.025	0.021	17.099	0.182	0.182	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.041	-0.028	15.040	0.250	0.250	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.005	0.011	14.600	0.491	0.491	0.000	0.000	0.000	0.000
15	A	17	PRO	0	-0.058	-0.028	9.211	0.190	0.190	0.000	0.000	0.000	0.000
16	A	18	TYR	0	0.019	0.004	8.650	-0.373	-0.373	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.007	-0.006	3.190	-4.091	-3.417	0.035	-0.173	-0.535	0.001
18	A	20	ILE	0	0.029	0.026	4.424	-2.124	-1.816	-0.001	-0.024	-0.283	0.000
19	A	21	ILE	0	-0.016	-0.005	2.373	0.716	3.896	2.822	-2.474	-3.528	-0.002
20	A	22	LYS	1	0.819	0.897	3.892	-30.692	-30.526	0.003	-0.036	-0.132	0.000
21	A	23	ALA	0	0.039	0.017	6.790	1.142	1.142	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.807	0.902	8.194	-29.789	-29.789	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.091	-0.040	10.789	-1.395	-1.395	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.024	0.020	11.309	-0.403	-0.403	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.009	-0.035	14.972	-0.752	-0.752	0.000	0.000	0.000	0.000
26	A	28	THR	0	-0.071	-0.025	11.732	-0.557	-0.557	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.934	0.970	14.527	-16.341	-16.341	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.045	-0.001	15.113	-0.912	-0.912	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.055	0.004	11.805	1.858	1.858	0.000	0.000	0.000	0.000
30	A	32	ILE	0	0.035	0.012	11.526	-1.170	-1.170	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.017	-0.007	10.890	2.558	2.558	0.000	0.000	0.000	0.000
32	A	34	TYR	0	-0.055	-0.062	9.133	-1.692	-1.692	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.017	-0.002	11.440	1.217	1.217	0.000	0.000	0.000	0.000
34	A	36	HIS	1	0.879	0.940	11.296	-23.816	-23.816	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.066	0.027	13.209	-1.254	-1.254	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.032	0.019	16.056	0.870	0.870	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.051	0.019	18.410	-0.469	-0.469	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.021	0.012	20.064	-0.697	-0.697	0.000	0.000	0.000	0.000
39	A	41	MET	0	-0.038	-0.001	20.823	-0.251	-0.251	0.000	0.000	0.000	0.000
40	A	42	PHE	0	-0.006	0.004	17.429	-0.110	-0.110	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.045	0.023	14.749	0.197	0.197	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.938	0.953	8.689	-33.768	-33.768	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.039	0.020	8.321	-0.073	-0.073	0.000	0.000	0.000	0.000
44	A	46	ASN	0	0.009	-0.001	4.407	-7.755	-7.506	-0.001	-0.026	-0.222	0.000
45	A	47	ASP	-1	-0.845	-0.913	6.149	28.601	28.601	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.017	0.032	7.305	-2.935	-2.935	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.003	-0.011	7.396	3.786	3.786	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.057	0.019	7.143	0.027	0.027	0.000	0.000	0.000	0.000
49	A	51	GLN	0	0.032	0.011	8.138	-0.227	-0.227	0.000	0.000	0.000	0.000
50	A	52	TYR	0	-0.026	-0.030	10.535	-1.679	-1.679	0.000	0.000	0.000	0.000
51	A	53	ILE	0	0.051	0.026	4.402	-1.317	-1.150	-0.001	-0.013	-0.152	0.000
52	A	54	ASP	-1	-0.917	-0.937	8.622	29.614	29.614	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.035	-0.017	10.362	-1.442	-1.442	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.010	0.011	10.806	-0.950	-0.950	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.032	-0.041	7.121	-0.629	-0.629	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.968	-0.960	10.373	18.251	18.251	0.000	0.000	0.000	0.000
57	A	59	HIS	0	0.029	-0.014	13.200	-0.472	-0.472	0.000	0.000	0.000	0.000
58	A	60	TYR	0	0.038	0.023	12.794	-1.125	-1.125	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.733	-0.832	8.843	26.688	26.688	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.009	0.005	6.655	-1.868	-1.868	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.011	-0.021	6.353	4.181	4.181	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.043	-0.012	4.830	3.155	3.353	-0.001	-0.002	-0.194	0.000
63	A	65	LEU	0	0.000	0.007	7.860	1.311	1.311	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.028	-0.032	10.641	0.956	0.956	0.000	0.000	0.000	0.000
65	A	67	TYR	0	-0.024	-0.013	12.981	-1.137	-1.137	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.729	0.816	16.767	-14.044	-14.044	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.045	-0.008	16.687	-0.289	-0.289	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.020	0.025	20.436	-0.611	-0.611	0.000	0.000	0.000	0.000
69	A	71	PRO	0	-0.030	-0.036	23.059	0.468	0.468	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.733	-0.864	23.402	13.595	13.595	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.019	-0.006	22.918	-0.278	-0.278	0.000	0.000	0.000	0.000
72	A	74	SER	0	0.030	0.015	25.846	0.134	0.134	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.062	0.011	24.355	0.525	0.525	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.810	-0.874	25.500	10.922	10.922	0.000	0.000	0.000	0.000
75	A	77	CYS	0	-0.005	-0.005	23.107	0.193	0.193	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.018	0.011	20.193	0.550	0.550	0.000	0.000	0.000	0.000
77	A	79	ILE	0	0.005	-0.002	20.888	0.667	0.667	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.970	-0.977	22.238	12.086	12.086	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.763	-0.886	18.309	16.119	16.119	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.010	-0.006	17.290	0.987	0.987	0.000	0.000	0.000	0.000
81	A	83	TYR	0	-0.057	-0.081	17.824	0.747	0.747	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.001	0.020	19.497	0.011	0.011	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.047	-0.039	13.990	0.698	0.698	0.000	0.000	0.000	0.000
84	A	86	PHE	0	0.022	0.002	15.341	0.899	0.899	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.766	-0.866	16.743	14.145	14.145	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.070	-0.036	15.610	-0.280	-0.280	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.017	-0.009	11.681	0.513	0.513	0.000	0.000	0.000	0.000
88	A	90	GLN	0	0.041	0.009	14.239	-0.098	-0.098	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.066	-0.031	17.214	-0.338	-0.338	0.000	0.000	0.000	0.000
90	A	92	GLN	0	-0.021	-0.008	10.553	-0.473	-0.473	0.000	0.000	0.000	0.000
91	A	93	TYR	0	-0.088	-0.081	9.809	1.227	1.227	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.019	-0.006	16.161	-0.509	-0.509	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.033	-0.020	19.775	-0.399	-0.399	0.000	0.000	0.000	0.000
94	A	96	CYS	0	-0.068	-0.024	16.514	0.079	0.079	0.000	0.000	0.000	0.000
95	A	97	PRO	0	0.031	0.036	18.626	0.069	0.069	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.014	-0.017	15.836	1.225	1.225	0.000	0.000	0.000	0.000
97	A	99	PHE	0	0.009	0.020	16.260	-0.773	-0.773	0.000	0.000	0.000	0.000
98	A	100	THR	0	0.011	0.020	15.568	1.201	1.201	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.016	-0.003	12.339	-0.239	-0.239	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.051	0.029	14.579	1.393	1.393	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.830	0.908	12.191	-23.530	-23.530	0.000	0.000	0.000	0.000
102	A	104	SER	0	0.017	-0.016	17.087	0.321	0.321	0.000	0.000	0.000	0.000
103	A	105	SER	0	0.012	-0.008	19.022	-0.180	-0.180	0.000	0.000	0.000	0.000
104	A	106	GLY	0	-0.004	0.001	16.745	-0.242	-0.242	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.010	0.009	17.756	0.219	0.219	0.000	0.000	0.000	0.000
106	A	108	TYR	0	-0.054	-0.035	19.875	-0.301	-0.301	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.014	-0.017	18.622	-0.310	-0.310	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.019	-0.023	17.650	0.195	0.195	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.002	0.001	19.632	-0.348	-0.348	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.024	-0.007	23.289	-0.444	-0.444	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.017	-0.006	17.906	-0.250	-0.250	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.039	-0.030	22.163	-0.289	-0.289	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.755	0.884	23.760	-11.172	-11.172	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.781	-0.825	25.358	11.034	11.034	0.000	0.000	0.000	0.000
115	A	117	ARG	1	0.719	0.845	21.894	-12.811	-12.811	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.878	-0.919	24.505	10.958	10.958	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.085	-0.048	19.947	0.524	0.524	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.798	-0.914	21.177	13.020	13.020	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.014	-0.015	21.440	-0.428	-0.428	0.000	0.000	0.000	0.000
120	A	122	VAL	0	-0.016	0.002	19.989	0.682	0.682	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.059	-0.027	16.402	-0.467	-0.467	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.828	-0.936	18.804	14.397	14.397	0.000	0.000	0.000	0.000
123	A	125	PHE	0	-0.027	-0.021	16.734	-0.383	-0.383	0.000	0.000	0.000	0.000
124	A	126	TYR	0	-0.016	-0.057	17.406	0.786	0.786	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.035	0.021	22.603	0.157	0.157	0.000	0.000	0.000	0.000
126	A	128	TYR	0	0.009	-0.007	23.181	-0.336	-0.336	0.000	0.000	0.000	0.000
127	A	129	SER	0	0.095	0.042	25.386	0.373	0.373	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.780	0.889	27.899	-9.886	-9.886	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.031	0.012	27.883	0.227	0.227	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.015	0.002	30.403	-0.206	-0.206	0.000	0.000	0.000	0.000
131	A	133	THR	0	0.029	0.005	31.613	-0.235	-0.235	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.851	-0.941	34.617	8.280	8.280	0.000	0.000	0.000	0.000
133	A	135	PRO	0	0.007	-0.002	32.203	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	136	PHE	0	-0.039	-0.007	27.455	0.222	0.222	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.876	0.963	31.948	-8.253	-8.253	0.000	0.000	0.000	0.000
136	A	138	THR	0	-0.057	-0.024	35.184	-0.129	-0.129	0.000	0.000	0.000	0.000
137	A	139	THR	0	-0.021	-0.015	34.453	0.271	0.271	0.000	0.000	0.000	0.000
138	A	140	ASN	0	0.003	-0.006	30.208	-0.194	-0.194	0.000	0.000	0.000	0.000
139	A	141	SER	0	0.027	-0.021	33.391	0.021	0.021	0.000	0.000	0.000	0.000
140	A	142	TYR	0	-0.049	-0.006	26.563	-0.199	-0.199	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.061	-0.079	25.199	0.118	0.118	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.062	0.040	30.987	0.010	0.010	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.919	0.958	34.427	-8.590	-8.590	0.000	0.000	0.000	0.000
144	A	146	ILE	0	0.058	0.036	28.714	-0.117	-0.117	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.010	0.015	32.001	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	148	GLN	0	-0.036	-0.027	32.903	-0.117	-0.117	0.000	0.000	0.000	0.000
147	A	149	SER	0	-0.076	-0.040	34.075	-0.251	-0.251	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.042	-0.003	30.106	0.060	0.060	0.000	0.000	0.000	0.000
149	A	151	ASN	0	0.020	0.015	34.067	-0.073	-0.073	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.852	-0.954	33.648	8.961	8.961	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.021	0.004	33.684	0.106	0.106	0.000	0.000	0.000	0.000
152	A	154	MET	0	-0.042	-0.019	28.844	0.259	0.259	0.000	0.000	0.000	0.000
153	A	155	ILE	0	0.005	-0.012	28.472	0.402	0.402	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.053	0.033	28.674	0.427	0.427	0.000	0.000	0.000	0.000
155	A	157	GLN	0	-0.049	-0.016	29.127	0.104	0.104	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.047	-0.019	24.726	0.366	0.366	0.000	0.000	0.000	0.000
157	A	159	THR	0	-0.058	-0.019	24.001	0.692	0.692	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.059	-0.039	22.231	-0.134	-0.134	0.000	0.000	0.000	0.000
159	A	161	PRO	0	-0.016	-0.005	24.377	-0.299	-0.299	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.057	-0.030	23.246	-0.147	-0.147	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.068	0.037	21.635	0.422	0.422	0.000	0.000	0.000	0.000
162	A	164	VAL	0	-0.004	0.018	17.483	0.383	0.383	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.013	-0.010	12.912	-0.271	-0.271	0.000	0.000	0.000	0.000
164	A	166	GLN	0	-0.060	-0.033	10.573	2.851	2.851	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.814	-0.897	14.534	18.031	18.031	0.000	0.000	0.000	0.000
166	A	168	GLN	0	0.004	0.002	15.667	1.721	1.721	0.000	0.000	0.000	0.000
167	A	169	ILE	0	-0.053	-0.031	18.210	-0.482	-0.482	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.034	0.017	18.514	0.282	0.282	0.000	0.000	0.000	0.000
169	A	171	GLN	0	0.031	0.003	19.586	0.794	0.794	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.782	0.875	19.219	-15.951	-15.951	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.033	0.013	20.171	-0.597	-0.597	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.015	-0.019	21.924	-0.503	-0.503	0.000	0.000	0.000	0.000
173	A	175	ILE	0	0.022	0.010	23.609	-0.601	-0.601	0.000	0.000	0.000	0.000
174	A	176	TYR	0	-0.009	-0.026	23.362	-0.507	-0.507	0.000	0.000	0.000	0.000
175	A	177	VAL	0	-0.016	-0.003	25.206	-0.413	-0.413	0.000	0.000	0.000	0.000
176	A	178	TYR	0	0.042	0.010	27.424	-0.550	-0.550	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.041	0.031	27.965	-0.404	-0.404	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.827	0.904	26.927	-11.733	-11.733	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.002	0.003	30.201	-0.351	-0.351	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.110	-0.077	32.639	-0.385	-0.385	0.000	0.000	0.000	0.000
181	A	183	GLY	0	0.029	0.019	33.659	-0.279	-0.279	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.890	0.965	33.017	-9.075	-9.075	0.000	0.000	0.000	0.000
183	A	185	TRP	0	-0.008	-0.020	24.731	-0.057	-0.057	0.000	0.000	0.000	0.000
184	A	186	ILE	0	0.051	0.027	29.774	0.218	0.218	0.000	0.000	0.000	0.000
185	A	187	ASN	0	-0.031	-0.019	31.950	0.101	0.101	0.000	0.000	0.000	0.000
186	A	188	MET	0	-0.043	-0.033	28.030	-0.059	-0.059	0.000	0.000	0.000	0.000
187	A	189	ILE	0	0.030	0.025	27.139	0.325	0.325	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.045	-0.013	28.858	-0.122	-0.122	0.000	0.000	0.000	0.000
189	A	191	ILE	0	0.007	0.009	30.040	0.113	0.113	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.037	-0.011	32.780	-0.217	-0.217	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.782	-0.883	35.376	8.235	8.235	0.000	0.000	0.000	0.000
192	A	194	TYR	0	0.017	0.004	32.964	0.127	0.127	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.113	-0.089	33.865	0.162	0.162	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.845	-0.912	34.571	9.001	9.001	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.008	-0.003	33.829	0.325	0.325	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.948	0.990	28.470	-10.576	-10.576	0.000	0.000	0.000	0.000
197	A	199	TYR	0	-0.058	-0.062	28.646	0.362	0.362	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.008	-0.024	29.750	0.399	0.399	0.000	0.000	0.000	0.000
199	A	201	ILE	0	0.027	0.021	26.650	-0.302	-0.302	0.000	0.000	0.000	0.000
200	A	202	ALA	0	0.016	0.012	31.274	-0.160	-0.160	0.000	0.000	0.000	0.000
201	A	203	PRO	0	0.023	-0.006	34.005	0.164	0.164	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.898	-0.959	35.553	8.166	8.166	0.000	0.000	0.000	0.000
203	A	205	GLU	-1	-0.910	-0.946	31.578	9.764	9.764	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.022	-0.017	29.733	0.261	0.261	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.924	0.959	31.492	-8.021	-8.021	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.104	-0.048	32.070	-0.092	-0.092	0.000	0.000	0.000	0.000
207	A	209	LEU	0	0.006	0.019	26.465	0.209	0.209	0.000	0.000	0.000	0.000
208	A	210	PRO	0	0.000	0.017	24.357	-0.288	-0.288	0.000	0.000	0.000	0.000
209	A	211	PRO	0	-0.034	-0.022	25.270	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	212	VAL	0	0.018	0.009	23.912	0.642	0.642	0.000	0.000	0.000	0.000
211	A	213	PHE	0	-0.034	-0.020	21.504	-0.396	-0.396	0.000	0.000	0.000	0.000
212	A	214	ILE	0	0.047	0.010	22.675	0.443	0.443	0.000	0.000	0.000	0.000
213	A	215	ALA	0	-0.005	0.009	21.392	-0.280	-0.280	0.000	0.000	0.000	0.000
214	A	216	HIS	0	-0.003	-0.002	23.030	0.513	0.513	0.000	0.000	0.000	0.000
215	A	217	CYS	0	-0.039	0.011	24.964	-0.219	-0.219	0.000	0.000	0.000	0.000
216	A	218	ASN	0	-0.003	-0.026	27.191	0.020	0.020	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.038	0.023	30.257	-0.260	-0.260	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.820	-0.884	25.352	12.585	12.585	0.000	0.000	0.000	0.000
219	A	221	TYR	0	-0.007	-0.003	24.247	-0.322	-0.322	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.832	-0.850	24.647	12.705	12.705	0.000	0.000	0.000	0.000
221	A	223	VAL	0	-0.008	0.000	24.345	-0.248	-0.248	0.000	0.000	0.000	0.000
222	A	224	PRO	0	0.050	0.029	27.366	0.069	0.069	0.000	0.000	0.000	0.000
223	A	225	VAL	0	0.030	0.020	29.226	0.170	0.170	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.877	-0.953	30.268	9.344	9.344	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.865	-0.922	28.561	10.072	10.072	0.000	0.000	0.000	0.000
226	A	228	SER	0	0.045	-0.008	26.859	0.191	0.191	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.884	-0.926	29.070	9.145	9.145	0.000	0.000	0.000	0.000
228	A	230	HIS	0	-0.022	-0.014	31.946	-0.362	-0.362	0.000	0.000	0.000	0.000
229	A	231	ILE	0	0.019	0.013	26.837	-0.194	-0.194	0.000	0.000	0.000	0.000
230	A	232	MET	0	-0.012	0.000	30.400	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	233	ASN	0	-0.081	-0.028	32.474	-0.241	-0.241	0.000	0.000	0.000	0.000
232	A	234	HIS	0	-0.054	-0.027	33.855	-0.329	-0.329	0.000	0.000	0.000	0.000
233	A	235	VAL	0	0.002	0.008	29.098	-0.088	-0.088	0.000	0.000	0.000	0.000
234	A	236	PRO	0	-0.034	-0.007	31.253	-0.167	-0.167	0.000	0.000	0.000	0.000
235	A	237	HIS	0	-0.002	0.001	29.144	-0.161	-0.161	0.000	0.000	0.000	0.000
236	A	238	SER	0	0.016	0.003	28.144	0.299	0.299	0.000	0.000	0.000	0.000
237	A	239	THR	0	-0.039	-0.013	26.034	-0.213	-0.213	0.000	0.000	0.000	0.000
238	A	240	PHE	0	-0.004	-0.012	26.548	0.266	0.266	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.928	-0.958	24.448	11.532	11.532	0.000	0.000	0.000	0.000
240	A	242	ARG	1	0.857	0.916	26.320	-9.334	-9.334	0.000	0.000	0.000	0.000
241	A	243	VAL	0	0.032	0.004	24.392	-0.308	-0.308	0.000	0.000	0.000	0.000
242	A	244	ASN	0	-0.011	-0.001	27.780	-0.198	-0.198	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.950	0.975	24.147	-12.782	-12.782	0.000	0.000	0.000	0.000
244	A	246	ASN	0	-0.012	0.002	29.195	-0.032	-0.032	0.000	0.000	0.000	0.000
245	A	247	GLU	-1	-0.914	-0.975	23.826	13.007	13.007	0.000	0.000	0.000	0.000
246	A	248	HIS	0	-0.028	0.004	21.527	0.334	0.334	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.745	-0.868	18.092	16.227	16.227	0.000	0.000	0.000	0.000
248	A	250	PHE	0	0.016	0.000	19.910	0.370	0.370	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.796	-0.840	15.777	18.966	18.966	0.000	0.000	0.000	0.000
250	A	252	ARG	1	0.845	0.933	15.867	-14.196	-14.196	0.000	0.000	0.000	0.000
251	A	253	ARG	1	0.887	0.928	15.514	-14.390	-14.390	0.000	0.000	0.000	0.000
252	A	254	PRO	0	0.037	0.038	13.833	-0.655	-0.655	0.000	0.000	0.000	0.000
253	A	255	ASN	0	-0.039	-0.024	16.547	-0.461	-0.461	0.000	0.000	0.000	0.000
254	A	256	ASP	-1	-0.816	-0.927	19.896	14.095	14.095	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.968	-0.989	22.153	11.961	11.961	0.000	0.000	0.000	0.000
256	A	258	ALA	0	0.004	0.005	17.943	0.037	0.037	0.000	0.000	0.000	0.000
257	A	259	ILE	0	-0.030	-0.013	15.769	0.669	0.669	0.000	0.000	0.000	0.000
258	A	260	THR	0	-0.029	-0.019	18.602	0.063	0.063	0.000	0.000	0.000	0.000
259	A	261	ILE	0	0.020	0.010	19.816	-0.154	-0.154	0.000	0.000	0.000	0.000
260	A	262	TYR	0	0.008	-0.015	13.403	0.618	0.618	0.000	0.000	0.000	0.000
261	A	263	ARG	1	0.922	0.955	17.671	-16.000	-16.000	0.000	0.000	0.000	0.000
262	A	264	LYS	1	0.954	0.987	19.662	-12.260	-12.260	0.000	0.000	0.000	0.000
263	A	265	VAL	0	0.004	0.020	16.909	-0.305	-0.305	0.000	0.000	0.000	0.000
264	A	266	VAL	0	0.008	-0.001	16.212	-0.162	-0.162	0.000	0.000	0.000	0.000
265	A	267	ASP	-1	-0.947	-0.958	18.840	13.029	13.029	0.000	0.000	0.000	0.000
266	A	268	PHE	0	-0.034	-0.025	20.852	-0.451	-0.451	0.000	0.000	0.000	0.000
267	A	269	LEU	0	0.007	0.004	16.294	-0.206	-0.206	0.000	0.000	0.000	0.000
268	A	270	ASN	0	-0.029	-0.017	20.140	0.132	0.132	0.000	0.000	0.000	0.000
269	A	271	ALA	0	-0.050	-0.015	22.167	-0.430	-0.430	0.000	0.000	0.000	0.000
270	A	272	ILE	0	-0.043	-0.013	22.627	-0.398	-0.398	0.000	0.000	0.000	0.000
271	A	273	THR	0	-0.032	-0.019	19.504	-0.294	-0.294	0.000	0.000	0.000	0.000
272	A	274	MET	0	-0.077	-0.017	22.877	-0.406	-0.406	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)