FMO DATABASE

FMODB ID: 537KZ

Calculation Name: 2WRZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WRZ

Chain ID: B

ChEMBL ID:

UniProt ID: P02924

Base Structure: X-ray

Registration Date: 2023-06-20

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	294
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3663781.468159
FMO2-HF: Nuclear repulsion	3552628.820851
FMO2-HF: Total energy	-111152.647308
FMO2-MP2: Total energy	-111477.241487

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(B:1:GLU)

Summations of interaction energy for fragment #1(B:1: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.
-54.215	-55.394	13.65	-6.995	-5.473	0.087

Interaction energy analysis for fragmet #1(B:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.926 / q_NPA : -0.962

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	B	3	LEU	0	0.025	0.012	3.804	9.541	11.232	-0.004	-0.782	-0.904	0.002
4	B	4	LYS	1	0.874	0.938	1.692	-117.521	-120.619	13.657	-6.209	-4.350	0.085
5	B	5	LEU	0	-0.007	-0.004	7.221	-0.913	-0.913	0.000	0.000	0.000	0.000
6	B	6	GLY	0	0.042	0.015	10.727	-0.093	-0.093	0.000	0.000	0.000	0.000
7	B	7	PHE	0	-0.033	-0.023	13.228	-0.970	-0.970	0.000	0.000	0.000	0.000
8	B	8	LEU	0	-0.020	-0.015	16.229	-0.189	-0.189	0.000	0.000	0.000	0.000
9	B	9	VAL	0	0.059	0.031	19.194	-0.524	-0.524	0.000	0.000	0.000	0.000
10	B	10	ALA	0	-0.003	0.018	22.669	0.019	0.019	0.000	0.000	0.000	0.000
11	B	11	GLN	0	-0.022	-0.032	25.684	-0.137	-0.137	0.000	0.000	0.000	0.000
12	B	12	PRO	0	-0.024	-0.008	23.798	-0.089	-0.089	0.000	0.000	0.000	0.000
13	B	13	GLU	-1	-0.858	-0.932	25.887	11.138	11.138	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.892	-0.944	29.173	9.046	9.046	0.000	0.000	0.000	0.000
15	B	15	PRO	0	-0.021	-0.016	29.941	0.353	0.353	0.000	0.000	0.000	0.000
16	B	16	ALA	0	-0.004	-0.003	30.843	0.170	0.170	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.025	0.007	26.119	0.128	0.128	0.000	0.000	0.000	0.000
18	B	18	GLN	0	-0.058	-0.005	25.784	0.498	0.498	0.000	0.000	0.000	0.000
19	B	19	THR	0	0.026	0.011	25.628	0.454	0.454	0.000	0.000	0.000	0.000
20	B	20	GLN	0	-0.046	-0.050	22.702	0.881	0.881	0.000	0.000	0.000	0.000
21	B	21	TRP	0	0.022	0.000	19.144	0.458	0.458	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.940	0.989	19.022	-11.152	-11.152	0.000	0.000	0.000	0.000
23	B	23	PHE	0	-0.022	-0.025	20.184	0.309	0.309	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.047	0.031	17.259	0.255	0.255	0.000	0.000	0.000	0.000
25	B	25	ASP	-1	-0.820	-0.899	14.980	20.229	20.229	0.000	0.000	0.000	0.000
26	B	26	LYS	1	0.747	0.869	15.720	-13.644	-13.644	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.058	0.016	17.401	0.114	0.114	0.000	0.000	0.000	0.000
28	B	28	GLY	0	0.055	0.039	13.470	0.369	0.369	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.868	0.925	12.585	-18.373	-18.373	0.000	0.000	0.000	0.000
30	B	30	ASP	-1	-0.801	-0.873	14.274	14.874	14.874	0.000	0.000	0.000	0.000
31	B	31	LEU	0	-0.020	-0.010	14.872	-0.290	-0.290	0.000	0.000	0.000	0.000
32	B	32	GLY	0	-0.040	0.002	10.799	0.332	0.332	0.000	0.000	0.000	0.000
33	B	33	PHE	0	-0.066	-0.037	8.793	1.742	1.742	0.000	0.000	0.000	0.000
34	B	34	GLU	-1	-0.859	-0.907	6.114	37.029	37.029	0.000	0.000	0.000	0.000
35	B	35	VAL	0	0.004	-0.009	9.597	1.115	1.115	0.000	0.000	0.000	0.000
36	B	36	ILE	0	-0.010	0.000	8.095	-0.702	-0.702	0.000	0.000	0.000	0.000
37	B	37	LYS	1	0.785	0.878	12.427	-21.087	-21.087	0.000	0.000	0.000	0.000
38	B	38	ILE	0	0.016	0.002	14.130	-0.047	-0.047	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.026	0.016	18.137	-0.322	-0.322	0.000	0.000	0.000	0.000
40	B	40	VAL	0	-0.059	-0.038	20.428	0.363	0.363	0.000	0.000	0.000	0.000
41	B	41	PRO	0	0.068	0.028	23.200	-0.305	-0.305	0.000	0.000	0.000	0.000
42	B	42	ASP	-1	-0.762	-0.864	26.151	11.401	11.401	0.000	0.000	0.000	0.000
43	B	43	GLY	0	0.058	0.021	25.583	0.533	0.533	0.000	0.000	0.000	0.000
44	B	44	GLU	-1	-0.875	-0.924	24.899	12.448	12.448	0.000	0.000	0.000	0.000
45	B	45	LYS	1	0.808	0.863	22.636	-11.283	-11.283	0.000	0.000	0.000	0.000
46	B	46	THR	0	-0.008	-0.013	20.980	0.838	0.838	0.000	0.000	0.000	0.000
47	B	47	LEU	0	-0.042	-0.030	19.930	0.886	0.886	0.000	0.000	0.000	0.000
48	B	48	ASN	0	0.033	0.014	19.247	0.872	0.872	0.000	0.000	0.000	0.000
49	B	49	ALA	0	0.007	0.018	16.975	1.155	1.155	0.000	0.000	0.000	0.000
50	B	50	ILE	0	-0.012	-0.010	15.239	1.456	1.456	0.000	0.000	0.000	0.000
51	B	51	ASP	-1	-0.742	-0.836	14.352	18.959	18.959	0.000	0.000	0.000	0.000
52	B	52	SER	0	0.022	0.012	12.952	1.282	1.282	0.000	0.000	0.000	0.000
53	B	53	LEU	0	-0.057	-0.023	10.825	2.694	2.694	0.000	0.000	0.000	0.000
54	B	54	ALA	0	0.038	0.025	9.361	3.701	3.701	0.000	0.000	0.000	0.000
55	B	55	ALA	0	-0.022	-0.003	9.165	3.352	3.352	0.000	0.000	0.000	0.000
56	B	56	SER	0	-0.057	-0.031	7.408	2.377	2.377	0.000	0.000	0.000	0.000
57	B	57	GLY	0	0.002	0.003	4.877	10.257	10.386	-0.001	-0.002	-0.124	0.000
58	B	58	ALA	0	-0.042	-0.025	5.595	4.031	4.047	-0.001	0.001	-0.016	0.000
59	B	59	LYS	1	0.939	0.962	4.768	-54.974	-54.891	-0.001	-0.003	-0.079	0.000
60	B	60	GLY	0	0.044	0.011	9.590	-2.553	-2.553	0.000	0.000	0.000	0.000
61	B	61	PHE	0	-0.042	-0.028	12.279	1.252	1.252	0.000	0.000	0.000	0.000
62	B	62	VAL	0	0.017	0.016	14.987	-0.927	-0.927	0.000	0.000	0.000	0.000
63	B	63	ILE	0	-0.027	-0.013	18.374	0.340	0.340	0.000	0.000	0.000	0.000
64	B	64	SER	0	0.058	0.047	20.889	-0.423	-0.423	0.000	0.000	0.000	0.000
65	B	65	THR	0	-0.027	-0.043	24.392	0.197	0.197	0.000	0.000	0.000	0.000
66	B	66	PRO	0	0.005	0.024	25.292	-0.436	-0.436	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.787	-0.911	28.135	9.606	9.606	0.000	0.000	0.000	0.000
68	B	68	PRO	0	0.014	0.028	28.689	0.421	0.421	0.000	0.000	0.000	0.000
69	B	69	LYS	1	0.824	0.918	29.943	-8.900	-8.900	0.000	0.000	0.000	0.000
70	B	70	LEU	0	-0.003	0.011	26.016	0.050	0.050	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.038	0.014	26.105	0.464	0.464	0.000	0.000	0.000	0.000
72	B	72	SER	0	-0.035	-0.050	25.528	0.258	0.258	0.000	0.000	0.000	0.000
73	B	73	ALA	0	-0.011	0.008	25.294	0.225	0.225	0.000	0.000	0.000	0.000
74	B	74	ILE	0	0.047	0.028	20.584	0.598	0.598	0.000	0.000	0.000	0.000
75	B	75	VAL	0	-0.001	0.001	20.798	0.684	0.684	0.000	0.000	0.000	0.000
76	B	76	ALA	0	-0.055	-0.026	21.485	0.452	0.452	0.000	0.000	0.000	0.000
77	B	77	LYS	1	0.823	0.894	18.806	-15.937	-15.937	0.000	0.000	0.000	0.000
78	B	78	ALA	0	0.011	0.013	16.799	0.885	0.885	0.000	0.000	0.000	0.000
79	B	79	ARG	1	0.937	0.973	16.730	-12.885	-12.885	0.000	0.000	0.000	0.000
80	B	80	GLY	0	-0.031	-0.007	18.008	0.387	0.387	0.000	0.000	0.000	0.000
81	B	81	TYR	0	-0.084	-0.076	13.266	0.517	0.517	0.000	0.000	0.000	0.000
82	B	82	ASP	-1	-0.967	-0.970	13.004	23.068	23.068	0.000	0.000	0.000	0.000
83	B	83	MET	0	-0.062	-0.007	11.548	1.600	1.600	0.000	0.000	0.000	0.000
84	B	84	LYS	1	0.821	0.910	13.969	-20.783	-20.783	0.000	0.000	0.000	0.000
85	B	85	VAL	0	0.005	-0.003	15.829	0.535	0.535	0.000	0.000	0.000	0.000
86	B	86	ILE	0	-0.016	0.003	18.602	-0.774	-0.774	0.000	0.000	0.000	0.000
87	B	87	ALA	0	-0.012	0.008	20.666	0.435	0.435	0.000	0.000	0.000	0.000
88	B	88	VAL	0	0.036	-0.007	22.882	-0.232	-0.232	0.000	0.000	0.000	0.000
89	B	89	ASP	-1	-0.772	-0.846	25.073	11.661	11.661	0.000	0.000	0.000	0.000
90	B	90	ASN	0	-0.047	-0.042	27.679	-0.713	-0.713	0.000	0.000	0.000	0.000
91	B	91	GLN	0	-0.002	-0.005	27.918	0.203	0.203	0.000	0.000	0.000	0.000
92	B	92	PHE	0	0.012	0.009	22.805	-0.228	-0.228	0.000	0.000	0.000	0.000
93	B	93	VAL	0	0.008	0.004	29.084	-0.271	-0.271	0.000	0.000	0.000	0.000
94	B	94	ASN	0	0.049	0.020	31.581	-0.015	-0.015	0.000	0.000	0.000	0.000
95	B	95	ALA	0	0.081	0.027	32.844	-0.189	-0.189	0.000	0.000	0.000	0.000
96	B	96	LYS	1	0.907	0.941	35.115	-8.441	-8.441	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.001	-0.001	36.601	-0.221	-0.221	0.000	0.000	0.000	0.000
98	B	98	LYS	1	0.882	0.943	36.036	-8.909	-8.909	0.000	0.000	0.000	0.000
99	B	99	PRO	0	0.031	0.023	33.473	0.236	0.236	0.000	0.000	0.000	0.000
100	B	100	MET	0	-0.062	-0.029	27.142	-0.152	-0.152	0.000	0.000	0.000	0.000
101	B	101	ASP	-1	-0.826	-0.922	29.260	9.729	9.729	0.000	0.000	0.000	0.000
102	B	102	THR	0	-0.031	-0.013	27.854	0.133	0.133	0.000	0.000	0.000	0.000
103	B	103	VAL	0	-0.024	-0.004	23.341	0.386	0.386	0.000	0.000	0.000	0.000
104	B	104	PRO	0	-0.013	0.005	22.391	-0.397	-0.397	0.000	0.000	0.000	0.000
105	B	105	LEU	0	-0.007	0.001	24.419	0.411	0.411	0.000	0.000	0.000	0.000
106	B	106	VAL	0	-0.021	-0.023	24.061	-0.259	-0.259	0.000	0.000	0.000	0.000
107	B	107	MET	0	-0.019	-0.005	26.871	0.282	0.282	0.000	0.000	0.000	0.000
108	B	108	GLU	-1	-0.773	-0.890	29.440	10.653	10.653	0.000	0.000	0.000	0.000
109	B	109	ALA	0	-0.009	-0.006	31.699	-0.170	-0.170	0.000	0.000	0.000	0.000
110	B	110	ALA	0	-0.003	0.006	35.247	-0.056	-0.056	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.065	-0.033	37.435	-0.113	-0.113	0.000	0.000	0.000	0.000
112	B	112	LYS	1	0.911	0.957	38.238	-8.130	-8.130	0.000	0.000	0.000	0.000
113	B	113	ILE	0	0.011	-0.006	41.767	-0.142	-0.142	0.000	0.000	0.000	0.000
114	B	114	GLY	0	0.028	0.010	43.739	-0.113	-0.113	0.000	0.000	0.000	0.000
115	B	115	GLU	-1	-0.830	-0.905	43.895	7.212	7.212	0.000	0.000	0.000	0.000
116	B	116	ARG	1	0.831	0.898	40.517	-7.746	-7.746	0.000	0.000	0.000	0.000
117	B	117	GLN	0	0.002	-0.010	45.577	-0.100	-0.100	0.000	0.000	0.000	0.000
118	B	118	GLY	0	0.048	0.031	48.579	-0.122	-0.122	0.000	0.000	0.000	0.000
119	B	119	GLN	0	0.002	-0.016	44.514	-0.023	-0.023	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.794	-0.875	45.022	7.003	7.003	0.000	0.000	0.000	0.000
121	B	121	LEU	0	-0.013	0.005	49.200	-0.089	-0.089	0.000	0.000	0.000	0.000
122	B	122	TYR	0	0.018	0.005	52.451	-0.139	-0.139	0.000	0.000	0.000	0.000
123	B	123	LYS	1	0.847	0.900	45.374	-7.066	-7.066	0.000	0.000	0.000	0.000
124	B	124	GLU	-1	-0.786	-0.869	51.800	5.965	5.965	0.000	0.000	0.000	0.000
125	B	125	MET	0	0.003	0.001	53.397	-0.123	-0.123	0.000	0.000	0.000	0.000
126	B	126	GLN	0	-0.026	-0.019	54.367	-0.160	-0.160	0.000	0.000	0.000	0.000
127	B	127	LYS	1	0.825	0.909	50.375	-6.324	-6.324	0.000	0.000	0.000	0.000
128	B	128	ARG	1	0.764	0.878	55.352	-5.703	-5.703	0.000	0.000	0.000	0.000
129	B	129	GLY	0	-0.009	0.011	58.499	-0.102	-0.102	0.000	0.000	0.000	0.000
130	B	130	TRP	0	-0.058	-0.028	60.191	-0.094	-0.094	0.000	0.000	0.000	0.000
131	B	131	ASP	-1	-0.780	-0.866	62.548	4.809	4.809	0.000	0.000	0.000	0.000
132	B	132	VAL	0	0.068	0.025	61.986	-0.033	-0.033	0.000	0.000	0.000	0.000
133	B	133	LYS	1	0.831	0.892	64.146	-4.711	-4.711	0.000	0.000	0.000	0.000
134	B	134	GLU	-1	-0.815	-0.866	67.288	4.610	4.610	0.000	0.000	0.000	0.000
135	B	135	SER	0	-0.020	-0.024	62.783	0.024	0.024	0.000	0.000	0.000	0.000
136	B	136	ALA	0	-0.020	-0.003	63.551	-0.035	-0.035	0.000	0.000	0.000	0.000
137	B	137	VAL	0	-0.007	0.012	57.849	0.065	0.065	0.000	0.000	0.000	0.000
138	B	138	MET	0	0.014	0.039	60.549	-0.063	-0.063	0.000	0.000	0.000	0.000
139	B	139	ALA	0	-0.024	-0.028	57.711	0.109	0.109	0.000	0.000	0.000	0.000
140	B	140	ILE	0	0.013	0.012	58.059	-0.058	-0.058	0.000	0.000	0.000	0.000
141	B	141	THR	0	-0.047	-0.033	56.684	0.111	0.111	0.000	0.000	0.000	0.000
142	B	142	ALA	0	0.068	0.027	55.000	-0.083	-0.083	0.000	0.000	0.000	0.000
143	B	143	ASN	0	0.002	-0.021	55.042	0.204	0.204	0.000	0.000	0.000	0.000
144	B	144	GLU	-1	-0.875	-0.924	55.519	5.615	5.615	0.000	0.000	0.000	0.000
145	B	145	LEU	0	-0.012	0.008	51.240	0.122	0.122	0.000	0.000	0.000	0.000
146	B	146	ASP	-1	-0.743	-0.858	48.351	6.599	6.599	0.000	0.000	0.000	0.000
147	B	147	THR	0	-0.038	-0.031	45.601	0.055	0.055	0.000	0.000	0.000	0.000
148	B	148	ALA	0	0.065	0.036	47.948	0.045	0.045	0.000	0.000	0.000	0.000
149	B	149	ARG	1	0.909	0.963	50.376	-6.281	-6.281	0.000	0.000	0.000	0.000
150	B	150	ARG	1	0.857	0.916	45.626	-6.955	-6.955	0.000	0.000	0.000	0.000
151	B	151	ARG	1	0.815	0.909	43.921	-6.985	-6.985	0.000	0.000	0.000	0.000
152	B	152	THR	0	0.043	0.007	49.087	-0.021	-0.021	0.000	0.000	0.000	0.000
153	B	153	THR	0	-0.024	-0.019	51.776	-0.105	-0.105	0.000	0.000	0.000	0.000
154	B	154	GLY	0	0.029	0.021	48.782	-0.017	-0.017	0.000	0.000	0.000	0.000
155	B	155	SER	0	-0.037	-0.031	49.741	0.007	0.007	0.000	0.000	0.000	0.000
156	B	156	MET	0	-0.024	-0.025	51.303	-0.099	-0.099	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.845	-0.926	51.246	6.017	6.017	0.000	0.000	0.000	0.000
158	B	158	ALA	0	-0.013	0.000	49.080	-0.021	-0.021	0.000	0.000	0.000	0.000
159	B	159	LEU	0	-0.006	-0.007	51.000	-0.029	-0.029	0.000	0.000	0.000	0.000
160	B	160	LYS	1	0.850	0.939	54.257	-5.840	-5.840	0.000	0.000	0.000	0.000
161	B	161	ALA	0	-0.050	-0.021	51.435	-0.055	-0.055	0.000	0.000	0.000	0.000
162	B	162	ALA	0	-0.030	-0.003	52.233	0.028	0.028	0.000	0.000	0.000	0.000
163	B	163	GLY	0	0.006	0.009	53.579	-0.037	-0.037	0.000	0.000	0.000	0.000
164	B	164	PHE	0	-0.044	-0.017	57.049	-0.120	-0.120	0.000	0.000	0.000	0.000
165	B	165	PRO	0	0.001	-0.011	59.034	0.005	0.005	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.866	-0.945	60.459	5.293	5.293	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.884	0.947	61.933	-4.859	-4.859	0.000	0.000	0.000	0.000
168	B	168	GLN	0	-0.042	-0.025	64.039	-0.115	-0.115	0.000	0.000	0.000	0.000
169	B	169	ILE	0	-0.012	0.001	58.086	0.049	0.049	0.000	0.000	0.000	0.000
170	B	170	TYR	0	-0.014	-0.015	62.041	-0.052	-0.052	0.000	0.000	0.000	0.000
171	B	171	GLN	0	0.020	0.002	59.582	0.082	0.082	0.000	0.000	0.000	0.000
172	B	172	VAL	0	-0.023	-0.012	61.669	-0.096	-0.096	0.000	0.000	0.000	0.000
173	B	173	PRO	0	0.027	0.026	60.824	0.074	0.074	0.000	0.000	0.000	0.000
174	B	174	THR	0	-0.042	-0.040	57.940	-0.142	-0.142	0.000	0.000	0.000	0.000
175	B	175	LYS	1	0.855	0.930	60.893	-5.025	-5.025	0.000	0.000	0.000	0.000
176	B	176	SER	0	-0.003	-0.016	59.177	-0.035	-0.035	0.000	0.000	0.000	0.000
177	B	177	GLU	-1	-0.923	-0.957	53.862	5.739	5.739	0.000	0.000	0.000	0.000
178	B	178	ASP	-1	-0.842	-0.907	54.830	5.512	5.512	0.000	0.000	0.000	0.000
179	B	179	ILE	0	0.023	0.005	55.542	-0.051	-0.051	0.000	0.000	0.000	0.000
180	B	180	PRO	0	0.007	0.004	58.585	-0.052	-0.052	0.000	0.000	0.000	0.000
181	B	181	GLY	0	0.087	0.058	61.024	-0.079	-0.079	0.000	0.000	0.000	0.000
182	B	182	ALA	0	0.015	0.000	58.545	-0.057	-0.057	0.000	0.000	0.000	0.000
183	B	183	PHE	0	-0.008	0.004	60.668	-0.047	-0.047	0.000	0.000	0.000	0.000
184	B	184	ASP	-1	-0.901	-0.955	63.375	4.781	4.781	0.000	0.000	0.000	0.000
185	B	185	ALA	0	-0.078	-0.043	62.409	-0.066	-0.066	0.000	0.000	0.000	0.000
186	B	186	ALA	0	0.069	0.020	62.627	-0.038	-0.038	0.000	0.000	0.000	0.000
187	B	187	ASN	0	-0.005	0.004	64.482	-0.082	-0.082	0.000	0.000	0.000	0.000
188	B	188	SER	0	-0.047	-0.018	67.104	-0.068	-0.068	0.000	0.000	0.000	0.000
189	B	189	MET	0	-0.008	0.007	64.749	-0.075	-0.075	0.000	0.000	0.000	0.000
190	B	190	LEU	0	-0.020	-0.018	65.928	-0.037	-0.037	0.000	0.000	0.000	0.000
191	B	191	VAL	0	-0.030	-0.016	69.077	-0.057	-0.057	0.000	0.000	0.000	0.000
192	B	192	GLN	0	-0.089	-0.040	69.659	-0.052	-0.052	0.000	0.000	0.000	0.000
193	B	193	HIS	1	0.787	0.882	68.717	-4.689	-4.689	0.000	0.000	0.000	0.000
194	B	194	PRO	0	0.039	0.024	70.500	0.054	0.054	0.000	0.000	0.000	0.000
195	B	195	GLU	-1	-0.845	-0.907	71.346	4.537	4.537	0.000	0.000	0.000	0.000
196	B	196	VAL	0	-0.051	-0.010	66.216	0.020	0.020	0.000	0.000	0.000	0.000
197	B	197	LYS	1	0.853	0.910	68.365	-4.592	-4.592	0.000	0.000	0.000	0.000
198	B	198	HIS	1	0.758	0.857	63.180	-4.912	-4.912	0.000	0.000	0.000	0.000
199	B	199	TRP	0	0.038	0.016	62.372	0.024	0.024	0.000	0.000	0.000	0.000
200	B	200	LEU	0	-0.010	-0.004	56.682	0.073	0.073	0.000	0.000	0.000	0.000
201	B	201	ILE	0	-0.021	-0.020	56.990	-0.043	-0.043	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.002	0.001	53.728	0.123	0.123	0.000	0.000	0.000	0.000
203	B	203	GLY	0	0.043	0.007	53.522	-0.117	-0.117	0.000	0.000	0.000	0.000
204	B	204	MET	0	-0.001	0.012	50.766	0.182	0.182	0.000	0.000	0.000	0.000
205	B	205	ASN	0	0.035	0.026	49.253	0.087	0.087	0.000	0.000	0.000	0.000
206	B	206	ASP	-1	-0.649	-0.819	48.693	6.529	6.529	0.000	0.000	0.000	0.000
207	B	207	SER	0	0.001	-0.004	51.137	-0.095	-0.095	0.000	0.000	0.000	0.000
208	B	208	THR	0	-0.013	-0.023	53.826	-0.135	-0.135	0.000	0.000	0.000	0.000
209	B	209	VAL	0	-0.013	0.004	52.838	-0.119	-0.119	0.000	0.000	0.000	0.000
210	B	210	LEU	0	0.017	-0.001	53.424	-0.123	-0.123	0.000	0.000	0.000	0.000
211	B	211	GLY	0	0.016	0.024	56.789	-0.104	-0.104	0.000	0.000	0.000	0.000
212	B	212	GLY	0	0.050	0.003	59.085	-0.112	-0.112	0.000	0.000	0.000	0.000
213	B	213	VAL	0	-0.046	-0.021	57.059	-0.087	-0.087	0.000	0.000	0.000	0.000
214	B	214	ARG	1	0.710	0.782	57.467	-5.486	-5.486	0.000	0.000	0.000	0.000
215	B	215	ALA	0	0.013	0.009	62.387	-0.094	-0.094	0.000	0.000	0.000	0.000
216	B	216	THR	0	-0.012	-0.013	63.020	-0.062	-0.062	0.000	0.000	0.000	0.000
217	B	217	GLU	-1	-0.822	-0.881	61.186	5.186	5.186	0.000	0.000	0.000	0.000
218	B	218	GLY	0	-0.010	0.007	65.678	-0.070	-0.070	0.000	0.000	0.000	0.000
219	B	219	GLN	0	-0.037	-0.012	68.368	-0.093	-0.093	0.000	0.000	0.000	0.000
220	B	220	GLY	0	0.013	0.020	69.423	-0.038	-0.038	0.000	0.000	0.000	0.000
221	B	221	PHE	0	-0.006	0.001	65.632	-0.019	-0.019	0.000	0.000	0.000	0.000
222	B	222	LYS	1	0.884	0.928	65.326	-4.633	-4.633	0.000	0.000	0.000	0.000
223	B	223	ALA	0	0.043	0.018	59.742	0.034	0.034	0.000	0.000	0.000	0.000
224	B	224	ALA	0	0.010	0.005	60.332	0.078	0.078	0.000	0.000	0.000	0.000
225	B	225	ASP	-1	-0.872	-0.923	61.385	4.987	4.987	0.000	0.000	0.000	0.000
226	B	226	ILE	0	-0.018	-0.003	59.358	-0.012	-0.012	0.000	0.000	0.000	0.000
227	B	227	ILE	0	-0.020	0.000	54.561	0.075	0.075	0.000	0.000	0.000	0.000
228	B	228	GLY	0	0.039	0.027	55.307	-0.031	-0.031	0.000	0.000	0.000	0.000
229	B	229	ILE	0	-0.020	-0.014	48.754	0.051	0.051	0.000	0.000	0.000	0.000
230	B	230	GLY	0	0.030	0.024	49.996	-0.013	-0.013	0.000	0.000	0.000	0.000
231	B	231	ILE	0	-0.034	-0.023	45.172	0.145	0.145	0.000	0.000	0.000	0.000
232	B	232	ASN	0	0.002	-0.025	43.152	-0.066	-0.066	0.000	0.000	0.000	0.000
233	B	233	GLY	0	0.022	0.014	44.016	0.096	0.096	0.000	0.000	0.000	0.000
234	B	234	VAL	0	-0.054	-0.012	45.750	0.046	0.046	0.000	0.000	0.000	0.000
235	B	235	ASP	-1	-0.826	-0.918	47.065	6.157	6.157	0.000	0.000	0.000	0.000
236	B	236	ALA	0	0.005	0.006	46.648	-0.109	-0.109	0.000	0.000	0.000	0.000
237	B	237	VAL	0	0.023	0.014	44.936	-0.083	-0.083	0.000	0.000	0.000	0.000
238	B	238	SER	0	-0.032	-0.001	48.014	-0.131	-0.131	0.000	0.000	0.000	0.000
239	B	239	GLU	-1	-0.686	-0.787	51.467	5.505	5.505	0.000	0.000	0.000	0.000
240	B	240	LEU	0	-0.031	-0.027	47.849	-0.111	-0.111	0.000	0.000	0.000	0.000
241	B	241	SER	0	-0.008	-0.023	49.755	0.016	0.016	0.000	0.000	0.000	0.000
242	B	242	LYS	1	0.800	0.927	51.770	-5.640	-5.640	0.000	0.000	0.000	0.000
243	B	243	ALA	0	0.028	0.023	55.196	0.050	0.050	0.000	0.000	0.000	0.000
244	B	244	GLN	0	-0.002	-0.002	57.501	0.076	0.076	0.000	0.000	0.000	0.000
245	B	245	ALA	0	-0.013	-0.002	56.491	0.074	0.074	0.000	0.000	0.000	0.000
246	B	246	THR	0	0.012	-0.029	56.743	-0.091	-0.091	0.000	0.000	0.000	0.000
247	B	247	GLY	0	0.052	0.014	57.382	0.044	0.044	0.000	0.000	0.000	0.000
248	B	248	PHE	0	-0.039	-0.009	50.188	0.069	0.069	0.000	0.000	0.000	0.000
249	B	249	TYR	0	-0.002	-0.005	50.086	0.047	0.047	0.000	0.000	0.000	0.000
250	B	250	GLY	0	0.054	0.006	49.159	0.082	0.082	0.000	0.000	0.000	0.000
251	B	251	SER	0	-0.127	-0.064	46.603	-0.049	-0.049	0.000	0.000	0.000	0.000
252	B	252	LEU	0	0.004	0.014	43.727	0.140	0.140	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.036	-0.004	40.009	-0.054	-0.054	0.000	0.000	0.000	0.000
254	B	254	PRO	0	-0.009	0.000	38.236	0.122	0.122	0.000	0.000	0.000	0.000
255	B	255	SER	0	-0.066	-0.022	33.656	0.031	0.031	0.000	0.000	0.000	0.000
256	B	256	PRO	0	-0.013	-0.025	30.283	0.014	0.014	0.000	0.000	0.000	0.000
257	B	257	ASP	-1	-0.776	-0.859	28.365	11.220	11.220	0.000	0.000	0.000	0.000
258	B	258	VAL	0	0.017	-0.005	26.219	0.375	0.375	0.000	0.000	0.000	0.000
259	B	259	HIS	1	0.768	0.854	25.293	-10.923	-10.923	0.000	0.000	0.000	0.000
260	B	260	GLY	0	0.017	0.030	22.627	0.465	0.465	0.000	0.000	0.000	0.000
261	B	261	TYR	0	-0.033	-0.024	20.291	0.840	0.840	0.000	0.000	0.000	0.000
262	B	262	LYS	1	0.906	0.948	20.824	-11.940	-11.940	0.000	0.000	0.000	0.000
263	B	263	SER	0	0.016	-0.017	21.292	0.551	0.551	0.000	0.000	0.000	0.000
264	B	264	SER	0	0.029	-0.006	16.918	0.853	0.853	0.000	0.000	0.000	0.000
265	B	265	GLU	-1	-0.888	-0.929	16.728	14.817	14.817	0.000	0.000	0.000	0.000
266	B	266	MET	0	-0.076	-0.041	18.080	0.197	0.197	0.000	0.000	0.000	0.000
267	B	267	LEU	0	0.003	0.021	14.172	0.158	0.158	0.000	0.000	0.000	0.000
268	B	268	TYR	0	0.011	-0.002	11.286	0.403	0.403	0.000	0.000	0.000	0.000
269	B	269	ASN	0	0.003	-0.005	14.369	0.830	0.830	0.000	0.000	0.000	0.000
270	B	270	TRP	0	-0.021	-0.017	16.975	0.267	0.267	0.000	0.000	0.000	0.000
271	B	271	VAL	0	-0.018	-0.019	10.739	0.170	0.170	0.000	0.000	0.000	0.000
272	B	272	ALA	0	-0.031	-0.012	11.511	0.869	0.869	0.000	0.000	0.000	0.000
273	B	273	LYS	1	0.837	0.916	12.529	-17.248	-17.248	0.000	0.000	0.000	0.000
274	B	274	ASP	-1	-0.872	-0.914	15.947	16.474	16.474	0.000	0.000	0.000	0.000
275	B	275	VAL	0	-0.039	-0.023	17.855	-0.982	-0.982	0.000	0.000	0.000	0.000
276	B	276	GLU	-1	-0.859	-0.929	20.416	14.139	14.139	0.000	0.000	0.000	0.000
277	B	277	PRO	0	-0.013	0.003	20.792	-0.523	-0.523	0.000	0.000	0.000	0.000
278	B	278	PRO	0	-0.008	-0.006	23.490	-0.306	-0.306	0.000	0.000	0.000	0.000
279	B	279	LYS	1	0.877	0.927	25.152	-12.242	-12.242	0.000	0.000	0.000	0.000
280	B	280	PHE	0	0.033	0.026	28.390	0.144	0.144	0.000	0.000	0.000	0.000
281	B	281	THR	0	-0.033	-0.014	27.604	-0.024	-0.024	0.000	0.000	0.000	0.000
282	B	282	GLU	-1	-0.885	-0.937	29.739	9.084	9.084	0.000	0.000	0.000	0.000
283	B	283	VAL	0	-0.049	-0.035	27.944	-0.005	-0.005	0.000	0.000	0.000	0.000
284	B	284	THR	0	-0.034	-0.016	31.376	-0.295	-0.295	0.000	0.000	0.000	0.000
285	B	285	ASP	-1	-0.820	-0.902	33.345	9.131	9.131	0.000	0.000	0.000	0.000
286	B	286	VAL	0	-0.021	-0.009	35.286	-0.171	-0.171	0.000	0.000	0.000	0.000
287	B	287	VAL	0	0.015	0.014	38.176	-0.015	-0.015	0.000	0.000	0.000	0.000
288	B	288	LEU	0	-0.035	-0.010	40.018	-0.124	-0.124	0.000	0.000	0.000	0.000
289	B	289	ILE	0	-0.024	-0.004	42.200	0.019	0.019	0.000	0.000	0.000	0.000
290	B	290	THR	0	0.026	-0.023	44.707	-0.101	-0.101	0.000	0.000	0.000	0.000
291	B	291	ARG	1	0.875	0.902	47.434	-5.834	-5.834	0.000	0.000	0.000	0.000
292	B	292	ASP	-1	-0.913	-0.928	47.107	6.463	6.463	0.000	0.000	0.000	0.000
293	B	293	ASN	0	-0.019	-0.006	42.542	-0.027	-0.027	0.000	0.000	0.000	0.000
294	B	294	PHE	0	-0.034	0.009	42.465	0.281	0.281	0.000	0.000	0.000	0.000

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