FMO DATABASE

FMODB ID: 4324N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3659180.930964
FMO2-HF: Nuclear repulsion	3548029.952325
FMO2-HF: Total energy	-111150.97864
FMO2-MP2: Total energy	-111475.504288

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.
-2.036	0.34499999999999	0.001	-1.08	-1.303	0.005

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 : -0.974 / q_NPA : -1.003

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	0.012	0.010	3.575	4.554	6.355	-0.004	-0.863	-0.934	0.003
4	B	4	LYS	1	0.983	0.995	3.405	-59.630	-59.050	0.005	-0.217	-0.369	0.002
5	B	5	LEU	0	-0.008	-0.003	7.708	-0.351	-0.351	0.000	0.000	0.000	0.000
6	B	6	GLY	0	0.038	0.019	11.441	-0.189	-0.189	0.000	0.000	0.000	0.000
7	B	7	PHE	0	-0.028	-0.020	14.211	-0.749	-0.749	0.000	0.000	0.000	0.000
8	B	8	LEU	0	-0.015	-0.014	17.440	-0.193	-0.193	0.000	0.000	0.000	0.000
9	B	9	VAL	0	0.074	0.038	20.272	-0.430	-0.430	0.000	0.000	0.000	0.000
10	B	10	ALA	0	-0.010	0.016	23.613	-0.008	-0.008	0.000	0.000	0.000	0.000
11	B	11	GLN	0	-0.010	-0.019	26.795	-0.041	-0.041	0.000	0.000	0.000	0.000
12	B	12	PRO	0	-0.031	-0.011	24.506	-0.081	-0.081	0.000	0.000	0.000	0.000
13	B	13	GLU	-1	-0.858	-0.943	26.554	10.367	10.367	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.914	-0.953	29.733	8.650	8.650	0.000	0.000	0.000	0.000
15	B	15	PRO	0	-0.014	-0.012	30.403	0.317	0.317	0.000	0.000	0.000	0.000
16	B	16	ALA	0	-0.010	-0.011	31.113	0.155	0.155	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.038	0.019	26.732	0.184	0.184	0.000	0.000	0.000	0.000
18	B	18	GLN	0	-0.066	-0.010	26.154	0.427	0.427	0.000	0.000	0.000	0.000
19	B	19	THR	0	0.025	0.002	26.011	0.474	0.474	0.000	0.000	0.000	0.000
20	B	20	GLN	0	-0.027	-0.035	22.906	0.767	0.767	0.000	0.000	0.000	0.000
21	B	21	TRP	0	0.010	-0.002	19.469	0.400	0.400	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.986	1.007	19.347	-10.584	-10.584	0.000	0.000	0.000	0.000
23	B	23	PHE	0	-0.054	-0.030	20.231	0.280	0.280	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.033	0.025	17.335	0.259	0.259	0.000	0.000	0.000	0.000
25	B	25	ASP	-1	-0.852	-0.933	15.546	18.401	18.401	0.000	0.000	0.000	0.000
26	B	26	LYS	1	0.840	0.926	15.706	-12.502	-12.502	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.062	0.019	17.391	0.165	0.165	0.000	0.000	0.000	0.000
28	B	28	GLY	0	0.045	0.032	13.456	0.418	0.418	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.895	0.938	12.612	-17.526	-17.526	0.000	0.000	0.000	0.000
30	B	30	ASP	-1	-0.862	-0.910	14.265	14.683	14.683	0.000	0.000	0.000	0.000
31	B	31	LEU	0	-0.050	-0.030	14.872	-0.090	-0.090	0.000	0.000	0.000	0.000
32	B	32	GLY	0	-0.040	0.003	10.797	0.521	0.521	0.000	0.000	0.000	0.000
33	B	33	PHE	0	-0.088	-0.047	8.792	1.913	1.913	0.000	0.000	0.000	0.000
34	B	34	GLU	-1	-0.891	-0.934	6.429	31.793	31.793	0.000	0.000	0.000	0.000
35	B	35	VAL	0	0.014	0.000	9.834	0.739	0.739	0.000	0.000	0.000	0.000
36	B	36	ILE	0	-0.026	-0.018	9.186	-0.550	-0.550	0.000	0.000	0.000	0.000
37	B	37	LYS	1	0.838	0.925	13.128	-19.366	-19.366	0.000	0.000	0.000	0.000
38	B	38	ILE	0	0.013	0.003	15.614	-0.048	-0.048	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.022	0.012	19.189	-0.260	-0.260	0.000	0.000	0.000	0.000
40	B	40	VAL	0	-0.062	-0.037	21.714	0.300	0.300	0.000	0.000	0.000	0.000
41	B	41	PRO	0	0.059	0.021	24.538	-0.270	-0.270	0.000	0.000	0.000	0.000
42	B	42	ASP	-1	-0.807	-0.900	27.636	10.713	10.713	0.000	0.000	0.000	0.000
43	B	43	GLY	0	0.041	0.016	27.054	0.480	0.480	0.000	0.000	0.000	0.000
44	B	44	GLU	-1	-0.928	-0.969	26.270	11.618	11.618	0.000	0.000	0.000	0.000
45	B	45	LYS	1	0.951	0.972	24.128	-10.702	-10.702	0.000	0.000	0.000	0.000
46	B	46	THR	0	-0.026	-0.029	22.467	0.728	0.728	0.000	0.000	0.000	0.000
47	B	47	LEU	0	-0.042	-0.032	21.325	0.762	0.762	0.000	0.000	0.000	0.000
48	B	48	ASN	0	0.040	0.022	20.533	0.715	0.715	0.000	0.000	0.000	0.000
49	B	49	ALA	0	-0.010	0.005	18.471	0.965	0.965	0.000	0.000	0.000	0.000
50	B	50	ILE	0	-0.016	-0.011	16.682	1.160	1.160	0.000	0.000	0.000	0.000
51	B	51	ASP	-1	-0.777	-0.862	15.608	17.486	17.486	0.000	0.000	0.000	0.000
52	B	52	SER	0	-0.034	-0.013	14.712	1.881	1.881	0.000	0.000	0.000	0.000
53	B	53	LEU	0	-0.020	-0.014	12.301	1.940	1.940	0.000	0.000	0.000	0.000
54	B	54	ALA	0	0.047	0.022	10.690	2.682	2.682	0.000	0.000	0.000	0.000
55	B	55	ALA	0	-0.041	-0.006	10.165	2.660	2.660	0.000	0.000	0.000	0.000
56	B	56	SER	0	-0.062	-0.032	8.764	2.211	2.211	0.000	0.000	0.000	0.000
57	B	57	GLY	0	-0.017	-0.003	5.947	5.624	5.624	0.000	0.000	0.000	0.000
58	B	58	ALA	0	-0.063	-0.033	6.617	2.816	2.816	0.000	0.000	0.000	0.000
59	B	59	LYS	1	0.996	0.990	5.822	-44.408	-44.408	0.000	0.000	0.000	0.000
60	B	60	GLY	0	0.031	0.006	10.381	-1.932	-1.932	0.000	0.000	0.000	0.000
61	B	61	PHE	0	-0.037	-0.025	13.428	0.881	0.881	0.000	0.000	0.000	0.000
62	B	62	VAL	0	0.017	0.017	16.090	-0.705	-0.705	0.000	0.000	0.000	0.000
63	B	63	ILE	0	-0.034	-0.016	19.278	0.249	0.249	0.000	0.000	0.000	0.000
64	B	64	SER	0	0.062	0.044	21.998	-0.340	-0.340	0.000	0.000	0.000	0.000
65	B	65	THR	0	-0.041	-0.055	25.451	0.135	0.135	0.000	0.000	0.000	0.000
66	B	66	PRO	0	0.012	0.024	26.642	-0.378	-0.378	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.805	-0.921	29.528	9.083	9.083	0.000	0.000	0.000	0.000
68	B	68	PRO	0	0.019	0.038	30.010	0.403	0.403	0.000	0.000	0.000	0.000
69	B	69	LYS	1	0.899	0.956	31.144	-8.422	-8.422	0.000	0.000	0.000	0.000
70	B	70	LEU	0	0.008	0.013	27.270	0.044	0.044	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.031	0.017	27.277	0.422	0.422	0.000	0.000	0.000	0.000
72	B	72	SER	0	-0.031	-0.048	26.576	0.245	0.245	0.000	0.000	0.000	0.000
73	B	73	ALA	0	-0.011	0.009	26.356	0.226	0.226	0.000	0.000	0.000	0.000
74	B	74	ILE	0	0.052	0.029	21.758	0.546	0.546	0.000	0.000	0.000	0.000
75	B	75	VAL	0	-0.005	0.000	21.812	0.632	0.632	0.000	0.000	0.000	0.000
76	B	76	ALA	0	-0.055	-0.027	22.288	0.451	0.451	0.000	0.000	0.000	0.000
77	B	77	LYS	1	0.888	0.943	19.578	-14.865	-14.865	0.000	0.000	0.000	0.000
78	B	78	ALA	0	0.015	0.014	17.714	0.778	0.778	0.000	0.000	0.000	0.000
79	B	79	ARG	1	0.932	0.972	17.440	-12.399	-12.399	0.000	0.000	0.000	0.000
80	B	80	GLY	0	-0.038	-0.012	18.476	0.431	0.431	0.000	0.000	0.000	0.000
81	B	81	TYR	0	-0.086	-0.085	14.104	0.529	0.529	0.000	0.000	0.000	0.000
82	B	82	ASP	-1	-0.967	-0.969	13.554	22.797	22.797	0.000	0.000	0.000	0.000
83	B	83	MET	0	-0.068	-0.011	12.306	1.321	1.321	0.000	0.000	0.000	0.000
84	B	84	LYS	1	0.910	0.960	14.709	-20.084	-20.084	0.000	0.000	0.000	0.000
85	B	85	VAL	0	0.003	-0.004	16.778	0.385	0.385	0.000	0.000	0.000	0.000
86	B	86	ILE	0	-0.005	0.007	19.568	-0.648	-0.648	0.000	0.000	0.000	0.000
87	B	87	ALA	0	-0.006	0.009	21.673	0.332	0.332	0.000	0.000	0.000	0.000
88	B	88	VAL	0	0.034	-0.007	23.715	-0.163	-0.163	0.000	0.000	0.000	0.000
89	B	89	ASP	-1	-0.810	-0.862	25.866	10.985	10.985	0.000	0.000	0.000	0.000
90	B	90	ASN	0	-0.035	-0.038	28.657	-0.649	-0.649	0.000	0.000	0.000	0.000
91	B	91	GLN	0	0.003	0.002	29.053	0.188	0.188	0.000	0.000	0.000	0.000
92	B	92	PHE	0	0.014	0.008	24.153	-0.196	-0.196	0.000	0.000	0.000	0.000
93	B	93	VAL	0	0.008	0.003	30.221	-0.228	-0.228	0.000	0.000	0.000	0.000
94	B	94	ASN	0	0.048	0.014	32.688	0.007	0.007	0.000	0.000	0.000	0.000
95	B	95	ALA	0	0.043	0.010	33.859	-0.173	-0.173	0.000	0.000	0.000	0.000
96	B	96	LYS	1	0.887	0.931	36.153	-8.249	-8.249	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.018	0.012	37.665	-0.219	-0.219	0.000	0.000	0.000	0.000
98	B	98	LYS	1	0.943	0.982	37.457	-8.106	-8.106	0.000	0.000	0.000	0.000
99	B	99	PRO	0	0.075	0.039	34.510	0.203	0.203	0.000	0.000	0.000	0.000
100	B	100	MET	0	-0.079	-0.036	28.373	-0.090	-0.090	0.000	0.000	0.000	0.000
101	B	101	ASP	-1	-0.878	-0.947	30.175	9.498	9.498	0.000	0.000	0.000	0.000
102	B	102	THR	0	-0.079	-0.034	28.744	0.229	0.229	0.000	0.000	0.000	0.000
103	B	103	VAL	0	0.016	0.001	24.259	0.396	0.396	0.000	0.000	0.000	0.000
104	B	104	PRO	0	-0.010	0.008	23.354	-0.369	-0.369	0.000	0.000	0.000	0.000
105	B	105	LEU	0	-0.003	0.007	25.338	0.348	0.348	0.000	0.000	0.000	0.000
106	B	106	VAL	0	-0.012	-0.016	24.391	-0.221	-0.221	0.000	0.000	0.000	0.000
107	B	107	MET	0	-0.027	-0.021	27.435	0.186	0.186	0.000	0.000	0.000	0.000
108	B	108	GLU	-1	-0.800	-0.905	30.178	10.007	10.007	0.000	0.000	0.000	0.000
109	B	109	ALA	0	-0.016	-0.005	32.034	-0.160	-0.160	0.000	0.000	0.000	0.000
110	B	110	ALA	0	0.005	0.005	35.562	-0.057	-0.057	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.073	-0.035	37.892	-0.129	-0.129	0.000	0.000	0.000	0.000
112	B	112	LYS	1	0.958	0.985	39.190	-7.699	-7.699	0.000	0.000	0.000	0.000
113	B	113	ILE	0	0.005	-0.010	41.770	-0.133	-0.133	0.000	0.000	0.000	0.000
114	B	114	GLY	0	0.020	0.004	43.821	-0.104	-0.104	0.000	0.000	0.000	0.000
115	B	115	GLU	-1	-0.837	-0.910	44.414	6.970	6.970	0.000	0.000	0.000	0.000
116	B	116	ARG	1	0.857	0.915	40.243	-7.610	-7.610	0.000	0.000	0.000	0.000
117	B	117	GLN	0	-0.001	-0.015	45.689	-0.097	-0.097	0.000	0.000	0.000	0.000
118	B	118	GLY	0	0.049	0.032	48.586	-0.113	-0.113	0.000	0.000	0.000	0.000
119	B	119	GLN	0	-0.002	-0.021	45.168	-0.005	-0.005	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.818	-0.906	45.242	6.829	6.829	0.000	0.000	0.000	0.000
121	B	121	LEU	0	-0.013	0.002	49.241	-0.083	-0.083	0.000	0.000	0.000	0.000
122	B	122	TYR	0	0.044	0.022	52.552	-0.123	-0.123	0.000	0.000	0.000	0.000
123	B	123	LYS	1	0.830	0.903	45.439	-6.921	-6.921	0.000	0.000	0.000	0.000
124	B	124	GLU	-1	-0.838	-0.918	51.963	5.892	5.892	0.000	0.000	0.000	0.000
125	B	125	MET	0	0.003	0.001	53.533	-0.124	-0.124	0.000	0.000	0.000	0.000
126	B	126	GLN	0	-0.021	-0.016	54.599	-0.153	-0.153	0.000	0.000	0.000	0.000
127	B	127	LYS	1	0.869	0.942	50.353	-6.249	-6.249	0.000	0.000	0.000	0.000
128	B	128	ARG	1	0.791	0.898	55.544	-5.623	-5.623	0.000	0.000	0.000	0.000
129	B	129	GLY	0	-0.008	0.013	58.717	-0.097	-0.097	0.000	0.000	0.000	0.000
130	B	130	TRP	0	-0.053	-0.028	60.251	-0.092	-0.092	0.000	0.000	0.000	0.000
131	B	131	ASP	-1	-0.799	-0.887	62.724	4.748	4.748	0.000	0.000	0.000	0.000
132	B	132	VAL	0	0.052	0.013	62.300	-0.032	-0.032	0.000	0.000	0.000	0.000
133	B	133	LYS	1	0.861	0.918	64.277	-4.639	-4.639	0.000	0.000	0.000	0.000
134	B	134	GLU	-1	-0.891	-0.936	67.404	4.542	4.542	0.000	0.000	0.000	0.000
135	B	135	SER	0	-0.031	-0.023	62.793	0.028	0.028	0.000	0.000	0.000	0.000
136	B	136	ALA	0	-0.025	-0.010	63.629	-0.036	-0.036	0.000	0.000	0.000	0.000
137	B	137	VAL	0	-0.001	0.017	58.089	0.064	0.064	0.000	0.000	0.000	0.000
138	B	138	MET	0	0.020	0.032	60.529	-0.061	-0.061	0.000	0.000	0.000	0.000
139	B	139	ALA	0	-0.017	-0.023	57.783	0.106	0.106	0.000	0.000	0.000	0.000
140	B	140	ILE	0	0.017	0.011	58.138	-0.058	-0.058	0.000	0.000	0.000	0.000
141	B	141	THR	0	-0.048	-0.033	56.834	0.110	0.110	0.000	0.000	0.000	0.000
142	B	142	ALA	0	0.088	0.039	55.158	-0.078	-0.078	0.000	0.000	0.000	0.000
143	B	143	ASN	0	-0.001	-0.030	55.257	0.196	0.196	0.000	0.000	0.000	0.000
144	B	144	GLU	-1	-0.888	-0.928	55.787	5.507	5.507	0.000	0.000	0.000	0.000
145	B	145	LEU	0	-0.005	0.016	51.558	0.114	0.114	0.000	0.000	0.000	0.000
146	B	146	ASP	-1	-0.811	-0.908	49.061	6.232	6.232	0.000	0.000	0.000	0.000
147	B	147	THR	0	-0.074	-0.054	45.532	0.061	0.061	0.000	0.000	0.000	0.000
148	B	148	ALA	0	0.069	0.036	48.152	0.047	0.047	0.000	0.000	0.000	0.000
149	B	149	ARG	1	0.909	0.968	50.644	-6.094	-6.094	0.000	0.000	0.000	0.000
150	B	150	ARG	1	0.929	0.953	45.100	-6.809	-6.809	0.000	0.000	0.000	0.000
151	B	151	ARG	1	0.871	0.944	44.571	-6.723	-6.723	0.000	0.000	0.000	0.000
152	B	152	THR	0	0.043	0.009	49.255	-0.017	-0.017	0.000	0.000	0.000	0.000
153	B	153	THR	0	-0.013	-0.001	52.263	-0.092	-0.092	0.000	0.000	0.000	0.000
154	B	154	GLY	0	0.039	0.027	49.095	-0.017	-0.017	0.000	0.000	0.000	0.000
155	B	155	SER	0	-0.022	-0.019	50.072	0.010	0.010	0.000	0.000	0.000	0.000
156	B	156	MET	0	-0.041	-0.032	51.509	-0.093	-0.093	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.913	-0.952	51.497	5.935	5.935	0.000	0.000	0.000	0.000
158	B	158	ALA	0	-0.010	-0.006	49.368	-0.020	-0.020	0.000	0.000	0.000	0.000
159	B	159	LEU	0	-0.008	-0.007	51.349	-0.026	-0.026	0.000	0.000	0.000	0.000
160	B	160	LYS	1	0.919	0.970	54.532	-5.619	-5.619	0.000	0.000	0.000	0.000
161	B	161	ALA	0	-0.043	-0.017	51.865	-0.053	-0.053	0.000	0.000	0.000	0.000
162	B	162	ALA	0	-0.041	-0.010	52.533	0.029	0.029	0.000	0.000	0.000	0.000
163	B	163	GLY	0	0.003	0.007	53.947	-0.030	-0.030	0.000	0.000	0.000	0.000
164	B	164	PHE	0	-0.059	-0.018	57.374	-0.113	-0.113	0.000	0.000	0.000	0.000
165	B	165	PRO	0	-0.003	-0.012	59.325	0.004	0.004	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.888	-0.960	61.163	5.128	5.128	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.907	0.972	62.325	-4.785	-4.785	0.000	0.000	0.000	0.000
168	B	168	GLN	0	-0.070	-0.057	64.323	-0.093	-0.093	0.000	0.000	0.000	0.000
169	B	169	ILE	0	-0.006	0.000	58.386	0.050	0.050	0.000	0.000	0.000	0.000
170	B	170	TYR	0	-0.002	-0.003	62.262	-0.043	-0.043	0.000	0.000	0.000	0.000
171	B	171	GLN	0	0.013	-0.002	59.994	0.078	0.078	0.000	0.000	0.000	0.000
172	B	172	VAL	0	-0.020	-0.010	61.762	-0.096	-0.096	0.000	0.000	0.000	0.000
173	B	173	PRO	0	0.026	0.031	60.973	0.076	0.076	0.000	0.000	0.000	0.000
174	B	174	THR	0	-0.035	-0.047	58.123	-0.139	-0.139	0.000	0.000	0.000	0.000
175	B	175	LYS	1	0.895	0.948	61.117	-4.907	-4.907	0.000	0.000	0.000	0.000
176	B	176	SER	0	-0.019	-0.042	59.308	-0.035	-0.035	0.000	0.000	0.000	0.000
177	B	177	GLU	-1	-0.909	-0.948	53.956	5.615	5.615	0.000	0.000	0.000	0.000
178	B	178	ASP	-1	-0.836	-0.883	54.819	5.416	5.416	0.000	0.000	0.000	0.000
179	B	179	ILE	0	0.013	-0.001	55.615	-0.052	-0.052	0.000	0.000	0.000	0.000
180	B	180	PRO	0	0.010	-0.002	58.572	-0.050	-0.050	0.000	0.000	0.000	0.000
181	B	181	GLY	0	0.094	0.066	61.030	-0.076	-0.076	0.000	0.000	0.000	0.000
182	B	182	ALA	0	-0.014	-0.014	58.637	-0.048	-0.048	0.000	0.000	0.000	0.000
183	B	183	PHE	0	-0.038	-0.004	60.730	-0.046	-0.046	0.000	0.000	0.000	0.000
184	B	184	ASP	-1	-0.895	-0.955	63.361	4.710	4.710	0.000	0.000	0.000	0.000
185	B	185	ALA	0	-0.079	-0.044	62.546	-0.066	-0.066	0.000	0.000	0.000	0.000
186	B	186	ALA	0	0.057	0.017	62.777	-0.033	-0.033	0.000	0.000	0.000	0.000
187	B	187	ASN	0	0.011	0.007	64.550	-0.064	-0.064	0.000	0.000	0.000	0.000
188	B	188	SER	0	-0.053	-0.017	67.367	-0.077	-0.077	0.000	0.000	0.000	0.000
189	B	189	MET	0	-0.015	-0.007	64.613	-0.059	-0.059	0.000	0.000	0.000	0.000
190	B	190	LEU	0	-0.027	-0.022	66.221	-0.037	-0.037	0.000	0.000	0.000	0.000
191	B	191	VAL	0	-0.036	-0.012	69.078	-0.054	-0.054	0.000	0.000	0.000	0.000
192	B	192	GLN	0	-0.062	-0.023	69.895	-0.032	-0.032	0.000	0.000	0.000	0.000
193	B	193	HIS	1	0.810	0.922	68.703	-4.618	-4.618	0.000	0.000	0.000	0.000
194	B	194	PRO	0	0.047	0.026	70.452	0.054	0.054	0.000	0.000	0.000	0.000
195	B	195	GLU	-1	-0.870	-0.942	71.547	4.446	4.446	0.000	0.000	0.000	0.000
196	B	196	VAL	0	-0.055	-0.014	66.195	0.022	0.022	0.000	0.000	0.000	0.000
197	B	197	LYS	1	0.917	0.961	68.395	-4.501	-4.501	0.000	0.000	0.000	0.000
198	B	198	HIS	1	0.809	0.911	63.204	-4.865	-4.865	0.000	0.000	0.000	0.000
199	B	199	TRP	0	0.026	0.015	62.235	0.018	0.018	0.000	0.000	0.000	0.000
200	B	200	LEU	0	-0.003	-0.001	56.466	0.072	0.072	0.000	0.000	0.000	0.000
201	B	201	ILE	0	-0.030	-0.021	57.279	-0.047	-0.047	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.002	0.003	53.749	0.118	0.118	0.000	0.000	0.000	0.000
203	B	203	GLY	0	0.039	0.005	53.542	-0.113	-0.113	0.000	0.000	0.000	0.000
204	B	204	MET	0	-0.020	0.003	50.929	0.180	0.180	0.000	0.000	0.000	0.000
205	B	205	ASN	0	0.018	0.007	49.306	0.082	0.082	0.000	0.000	0.000	0.000
206	B	206	ASP	-1	-0.648	-0.821	48.706	6.385	6.385	0.000	0.000	0.000	0.000
207	B	207	SER	0	0.015	0.019	51.123	-0.101	-0.101	0.000	0.000	0.000	0.000
208	B	208	THR	0	0.003	-0.010	53.833	-0.115	-0.115	0.000	0.000	0.000	0.000
209	B	209	VAL	0	-0.013	0.005	52.793	-0.112	-0.112	0.000	0.000	0.000	0.000
210	B	210	LEU	0	0.027	0.002	53.657	-0.117	-0.117	0.000	0.000	0.000	0.000
211	B	211	GLY	0	0.018	0.027	56.777	-0.099	-0.099	0.000	0.000	0.000	0.000
212	B	212	GLY	0	0.051	0.005	59.088	-0.106	-0.106	0.000	0.000	0.000	0.000
213	B	213	VAL	0	-0.042	-0.023	57.006	-0.088	-0.088	0.000	0.000	0.000	0.000
214	B	214	ARG	1	0.717	0.799	57.466	-5.392	-5.392	0.000	0.000	0.000	0.000
215	B	215	ALA	0	0.020	0.015	62.376	-0.087	-0.087	0.000	0.000	0.000	0.000
216	B	216	THR	0	-0.061	-0.036	62.847	-0.067	-0.067	0.000	0.000	0.000	0.000
217	B	217	GLU	-1	-0.803	-0.886	61.455	5.079	5.079	0.000	0.000	0.000	0.000
218	B	218	GLY	0	-0.019	0.005	65.666	-0.067	-0.067	0.000	0.000	0.000	0.000
219	B	219	GLN	0	-0.033	-0.008	68.354	-0.071	-0.071	0.000	0.000	0.000	0.000
220	B	220	GLY	0	0.006	0.014	69.401	-0.037	-0.037	0.000	0.000	0.000	0.000
221	B	221	PHE	0	0.007	0.005	65.511	-0.020	-0.020	0.000	0.000	0.000	0.000
222	B	222	LYS	1	0.880	0.924	65.304	-4.574	-4.574	0.000	0.000	0.000	0.000
223	B	223	ALA	0	0.046	0.018	59.702	0.031	0.031	0.000	0.000	0.000	0.000
224	B	224	ALA	0	0.000	0.002	60.346	0.075	0.075	0.000	0.000	0.000	0.000
225	B	225	ASP	-1	-0.903	-0.950	61.464	4.927	4.927	0.000	0.000	0.000	0.000
226	B	226	ILE	0	-0.018	-0.002	59.396	-0.013	-0.013	0.000	0.000	0.000	0.000
227	B	227	ILE	0	-0.009	0.001	54.519	0.075	0.075	0.000	0.000	0.000	0.000
228	B	228	GLY	0	0.034	0.021	55.246	-0.033	-0.033	0.000	0.000	0.000	0.000
229	B	229	ILE	0	-0.014	-0.009	48.589	0.054	0.054	0.000	0.000	0.000	0.000
230	B	230	GLY	0	0.028	0.023	49.995	-0.016	-0.016	0.000	0.000	0.000	0.000
231	B	231	ILE	0	-0.034	-0.022	45.175	0.135	0.135	0.000	0.000	0.000	0.000
232	B	232	ASN	0	-0.026	-0.053	43.093	0.042	0.042	0.000	0.000	0.000	0.000
233	B	233	GLY	0	0.000	0.002	44.003	0.089	0.089	0.000	0.000	0.000	0.000
234	B	234	VAL	0	-0.064	-0.019	45.739	0.050	0.050	0.000	0.000	0.000	0.000
235	B	235	ASP	-1	-0.834	-0.928	47.053	6.012	6.012	0.000	0.000	0.000	0.000
236	B	236	ALA	0	-0.016	-0.007	46.653	-0.099	-0.099	0.000	0.000	0.000	0.000
237	B	237	VAL	0	0.012	0.011	44.902	-0.074	-0.074	0.000	0.000	0.000	0.000
238	B	238	SER	0	-0.029	-0.018	48.006	-0.123	-0.123	0.000	0.000	0.000	0.000
239	B	239	GLU	-1	-0.688	-0.790	51.458	5.441	5.441	0.000	0.000	0.000	0.000
240	B	240	LEU	0	-0.053	-0.037	47.763	-0.103	-0.103	0.000	0.000	0.000	0.000
241	B	241	SER	0	0.001	0.000	49.475	0.012	0.012	0.000	0.000	0.000	0.000
242	B	242	LYS	1	0.816	0.932	51.763	-5.554	-5.554	0.000	0.000	0.000	0.000
243	B	243	ALA	0	0.036	0.023	55.189	0.047	0.047	0.000	0.000	0.000	0.000
244	B	244	GLN	0	-0.012	-0.009	57.495	0.060	0.060	0.000	0.000	0.000	0.000
245	B	245	ALA	0	-0.008	0.002	56.483	0.070	0.070	0.000	0.000	0.000	0.000
246	B	246	THR	0	0.014	-0.026	56.733	-0.087	-0.087	0.000	0.000	0.000	0.000
247	B	247	GLY	0	0.047	0.011	57.371	0.043	0.043	0.000	0.000	0.000	0.000
248	B	248	PHE	0	-0.039	-0.008	50.150	0.064	0.064	0.000	0.000	0.000	0.000
249	B	249	TYR	0	-0.002	-0.003	50.019	0.020	0.020	0.000	0.000	0.000	0.000
250	B	250	GLY	0	0.048	0.001	49.148	0.084	0.084	0.000	0.000	0.000	0.000
251	B	251	SER	0	-0.120	-0.053	46.575	-0.046	-0.046	0.000	0.000	0.000	0.000
252	B	252	LEU	0	-0.005	0.009	43.760	0.137	0.137	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.033	-0.003	39.938	-0.062	-0.062	0.000	0.000	0.000	0.000
254	B	254	PRO	0	-0.003	0.011	38.354	0.126	0.126	0.000	0.000	0.000	0.000
255	B	255	SER	0	-0.042	-0.017	33.500	-0.039	-0.039	0.000	0.000	0.000	0.000
256	B	256	PRO	0	-0.040	-0.031	30.304	0.013	0.013	0.000	0.000	0.000	0.000
257	B	257	ASP	-1	-0.687	-0.807	29.153	10.596	10.596	0.000	0.000	0.000	0.000
258	B	258	VAL	0	-0.017	-0.011	26.190	0.360	0.360	0.000	0.000	0.000	0.000
259	B	259	HIS	1	0.750	0.824	25.228	-10.343	-10.343	0.000	0.000	0.000	0.000
260	B	260	GLY	0	0.017	0.014	22.852	0.407	0.407	0.000	0.000	0.000	0.000
261	B	261	TYR	0	-0.052	-0.048	20.154	0.706	0.706	0.000	0.000	0.000	0.000
262	B	262	LYS	1	0.978	0.997	20.786	-11.382	-11.382	0.000	0.000	0.000	0.000
263	B	263	SER	0	0.005	-0.010	21.802	0.533	0.533	0.000	0.000	0.000	0.000
264	B	264	SER	0	0.036	0.009	16.951	0.789	0.789	0.000	0.000	0.000	0.000
265	B	265	GLU	-1	-0.947	-0.961	16.874	14.757	14.757	0.000	0.000	0.000	0.000
266	B	266	MET	0	-0.096	-0.048	18.459	0.158	0.158	0.000	0.000	0.000	0.000
267	B	267	LEU	0	-0.001	0.021	14.848	0.210	0.210	0.000	0.000	0.000	0.000
268	B	268	TYR	0	0.033	0.017	11.477	0.367	0.367	0.000	0.000	0.000	0.000
269	B	269	ASN	0	-0.012	-0.017	15.027	1.141	1.141	0.000	0.000	0.000	0.000
270	B	270	TRP	0	-0.005	-0.002	17.600	0.201	0.201	0.000	0.000	0.000	0.000
271	B	271	VAL	0	-0.022	-0.023	11.274	0.255	0.255	0.000	0.000	0.000	0.000
272	B	272	ALA	0	-0.039	-0.019	12.211	1.062	1.062	0.000	0.000	0.000	0.000
273	B	273	LYS	1	0.888	0.942	13.423	-16.856	-16.856	0.000	0.000	0.000	0.000
274	B	274	ASP	-1	-0.927	-0.950	16.694	16.542	16.542	0.000	0.000	0.000	0.000
275	B	275	VAL	0	-0.061	-0.030	18.692	-0.988	-0.988	0.000	0.000	0.000	0.000
276	B	276	GLU	-1	-0.963	-0.981	21.201	13.681	13.681	0.000	0.000	0.000	0.000
277	B	277	PRO	0	-0.005	0.003	21.524	-0.480	-0.480	0.000	0.000	0.000	0.000
278	B	278	PRO	0	-0.002	-0.007	24.131	-0.298	-0.298	0.000	0.000	0.000	0.000
279	B	279	LYS	1	0.888	0.935	26.589	-11.396	-11.396	0.000	0.000	0.000	0.000
280	B	280	PHE	0	0.028	0.018	29.157	0.115	0.115	0.000	0.000	0.000	0.000
281	B	281	THR	0	-0.033	-0.012	28.032	0.009	0.009	0.000	0.000	0.000	0.000
282	B	282	GLU	-1	-0.890	-0.946	30.179	8.774	8.774	0.000	0.000	0.000	0.000
283	B	283	VAL	0	-0.059	-0.038	28.058	0.017	0.017	0.000	0.000	0.000	0.000
284	B	284	THR	0	-0.042	-0.019	31.487	-0.286	-0.286	0.000	0.000	0.000	0.000
285	B	285	ASP	-1	-0.816	-0.897	33.276	9.077	9.077	0.000	0.000	0.000	0.000
286	B	286	VAL	0	-0.024	-0.010	35.217	-0.172	-0.172	0.000	0.000	0.000	0.000
287	B	287	VAL	0	0.030	0.026	38.129	-0.013	-0.013	0.000	0.000	0.000	0.000
288	B	288	LEU	0	-0.039	-0.014	39.963	-0.125	-0.125	0.000	0.000	0.000	0.000
289	B	289	ILE	0	-0.021	-0.002	42.210	0.022	0.022	0.000	0.000	0.000	0.000
290	B	290	THR	0	0.056	0.012	44.697	-0.178	-0.178	0.000	0.000	0.000	0.000
291	B	291	ARG	1	0.896	0.914	47.425	-5.748	-5.748	0.000	0.000	0.000	0.000
292	B	292	ASP	-1	-0.908	-0.936	47.104	6.375	6.375	0.000	0.000	0.000	0.000
293	B	293	ASN	0	-0.063	-0.028	42.462	-0.031	-0.031	0.000	0.000	0.000	0.000
294	B	294	PHE	0	-0.023	0.009	42.458	0.235	0.235	0.000	0.000	0.000	0.000

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