FMO DATABASE

FMODB ID: YY3L2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3673065.364225
FMO2-HF: Nuclear repulsion	3561912.158915
FMO2-HF: Total energy	-111153.20531
FMO2-MP2: Total energy	-111477.81137

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.
-103.31	-105.102	26.884	-13.761	-11.33	0.16

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 : -0.818 / q_NPA : -0.895

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	0.005	0.001	3.388	10.641	13.663	0.069	-1.627	-1.463	0.003
4	B	4	LYS	1	0.846	0.927	1.706	-129.664	-132.825	17.318	-7.928	-6.229	0.096
5	B	5	LEU	0	-0.004	0.000	6.193	0.439	0.439	0.000	0.000	0.000	0.000
6	B	6	GLY	0	0.038	0.007	9.444	-0.166	-0.166	0.000	0.000	0.000	0.000
7	B	7	PHE	0	-0.036	-0.026	12.427	-0.996	-0.996	0.000	0.000	0.000	0.000
8	B	8	LEU	0	0.001	0.009	15.751	-0.391	-0.391	0.000	0.000	0.000	0.000
9	B	9	VAL	0	0.036	0.012	18.496	-0.500	-0.500	0.000	0.000	0.000	0.000
10	B	10	ALA	0	-0.021	0.008	22.139	-0.016	-0.016	0.000	0.000	0.000	0.000
11	B	11	GLN	0	-0.012	-0.027	25.297	-0.199	-0.199	0.000	0.000	0.000	0.000
12	B	12	PRO	0	-0.025	-0.007	23.476	-0.063	-0.063	0.000	0.000	0.000	0.000
13	B	13	GLU	-1	-0.856	-0.936	25.522	11.552	11.552	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.867	-0.936	28.913	9.331	9.331	0.000	0.000	0.000	0.000
15	B	15	PRO	0	-0.030	-0.015	29.473	0.408	0.408	0.000	0.000	0.000	0.000
16	B	16	ALA	0	-0.002	0.004	30.051	0.180	0.180	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.010	-0.002	25.255	0.165	0.165	0.000	0.000	0.000	0.000
18	B	18	GLN	0	-0.045	0.003	24.927	0.493	0.493	0.000	0.000	0.000	0.000
19	B	19	THR	0	0.020	0.009	24.847	0.453	0.453	0.000	0.000	0.000	0.000
20	B	20	GLN	0	-0.053	-0.055	22.290	0.853	0.853	0.000	0.000	0.000	0.000
21	B	21	TRP	0	0.015	-0.011	18.870	0.390	0.390	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.914	0.968	18.821	-11.389	-11.389	0.000	0.000	0.000	0.000
23	B	23	PHE	0	-0.022	-0.026	20.103	0.231	0.231	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.045	0.037	16.664	0.235	0.235	0.000	0.000	0.000	0.000
25	B	25	ASP	-1	-0.822	-0.893	14.631	20.870	20.870	0.000	0.000	0.000	0.000
26	B	26	LYS	1	0.722	0.850	15.844	-14.160	-14.160	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.067	0.020	17.308	-0.030	-0.030	0.000	0.000	0.000	0.000
28	B	28	GLY	0	0.040	0.017	13.286	0.298	0.298	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.884	0.924	13.114	-17.675	-17.675	0.000	0.000	0.000	0.000
30	B	30	ASP	-1	-0.791	-0.848	14.722	14.608	14.608	0.000	0.000	0.000	0.000
31	B	31	LEU	0	-0.031	-0.008	14.652	-0.459	-0.459	0.000	0.000	0.000	0.000
32	B	32	GLY	0	-0.037	0.003	11.090	0.275	0.275	0.000	0.000	0.000	0.000
33	B	33	PHE	0	-0.052	-0.022	8.628	2.044	2.044	0.000	0.000	0.000	0.000
34	B	34	GLU	-1	-0.861	-0.922	5.670	37.844	37.844	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.010	-0.010	9.266	1.420	1.420	0.000	0.000	0.000	0.000
36	B	36	ILE	0	0.023	0.009	7.955	-1.598	-1.598	0.000	0.000	0.000	0.000
37	B	37	LYS	1	0.793	0.879	12.254	-21.376	-21.376	0.000	0.000	0.000	0.000
38	B	38	ILE	0	-0.002	-0.004	14.004	-0.013	-0.013	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.023	0.014	17.985	-0.406	-0.406	0.000	0.000	0.000	0.000
40	B	40	VAL	0	-0.059	-0.035	19.874	0.302	0.302	0.000	0.000	0.000	0.000
41	B	41	PRO	0	0.080	0.038	22.875	-0.262	-0.262	0.000	0.000	0.000	0.000
42	B	42	ASP	-1	-0.785	-0.875	25.830	11.796	11.796	0.000	0.000	0.000	0.000
43	B	43	GLY	0	0.045	0.016	25.211	0.588	0.588	0.000	0.000	0.000	0.000
44	B	44	GLU	-1	-0.879	-0.921	24.400	13.107	13.107	0.000	0.000	0.000	0.000
45	B	45	LYS	1	0.812	0.868	22.398	-11.679	-11.679	0.000	0.000	0.000	0.000
46	B	46	THR	0	-0.002	-0.019	20.729	0.961	0.961	0.000	0.000	0.000	0.000
47	B	47	LEU	0	-0.047	-0.030	19.593	0.934	0.934	0.000	0.000	0.000	0.000
48	B	48	ASN	0	0.035	0.006	18.814	1.025	1.025	0.000	0.000	0.000	0.000
49	B	49	ALA	0	0.009	0.013	16.775	1.278	1.278	0.000	0.000	0.000	0.000
50	B	50	ILE	0	0.001	0.000	14.826	1.697	1.697	0.000	0.000	0.000	0.000
51	B	51	ASP	-1	-0.744	-0.828	13.682	20.419	20.419	0.000	0.000	0.000	0.000
52	B	52	SER	0	0.003	0.002	12.942	1.398	1.398	0.000	0.000	0.000	0.000
53	B	53	LEU	0	-0.051	-0.008	10.534	2.794	2.794	0.000	0.000	0.000	0.000
54	B	54	ALA	0	0.031	0.018	8.893	4.827	4.827	0.000	0.000	0.000	0.000
55	B	55	ALA	0	-0.023	-0.011	8.829	3.958	3.958	0.000	0.000	0.000	0.000
56	B	56	SER	0	-0.042	-0.023	7.302	1.668	1.668	0.000	0.000	0.000	0.000
57	B	57	GLY	0	0.007	0.010	4.575	11.877	12.040	-0.001	-0.018	-0.144	0.000
58	B	58	ALA	0	-0.029	-0.015	4.124	13.145	13.346	0.002	-0.031	-0.172	0.000
59	B	59	LYS	1	0.856	0.911	1.836	-108.122	-110.139	9.496	-4.157	-3.322	0.061
60	B	60	GLY	0	0.047	0.012	7.683	-3.542	-3.542	0.000	0.000	0.000	0.000
61	B	61	PHE	0	-0.058	-0.036	10.986	1.389	1.389	0.000	0.000	0.000	0.000
62	B	62	VAL	0	0.026	0.022	13.764	-1.105	-1.105	0.000	0.000	0.000	0.000
63	B	63	ILE	0	-0.022	-0.020	17.225	0.467	0.467	0.000	0.000	0.000	0.000
64	B	64	SER	0	0.053	0.049	19.973	-0.398	-0.398	0.000	0.000	0.000	0.000
65	B	65	THR	0	-0.021	-0.034	23.580	0.182	0.182	0.000	0.000	0.000	0.000
66	B	66	PRO	0	0.008	0.017	24.659	-0.480	-0.480	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.802	-0.907	27.354	10.128	10.128	0.000	0.000	0.000	0.000
68	B	68	PRO	0	0.009	0.014	27.779	0.457	0.457	0.000	0.000	0.000	0.000
69	B	69	LYS	1	0.834	0.914	28.617	-9.286	-9.286	0.000	0.000	0.000	0.000
70	B	70	LEU	0	0.007	0.020	24.976	0.136	0.136	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.047	0.013	24.439	0.515	0.515	0.000	0.000	0.000	0.000
72	B	72	SER	0	-0.025	-0.040	24.046	0.265	0.265	0.000	0.000	0.000	0.000
73	B	73	ALA	0	-0.018	-0.003	24.114	0.236	0.236	0.000	0.000	0.000	0.000
74	B	74	ILE	0	0.019	0.021	19.350	0.660	0.660	0.000	0.000	0.000	0.000
75	B	75	VAL	0	0.011	0.002	19.374	0.838	0.838	0.000	0.000	0.000	0.000
76	B	76	ALA	0	-0.076	-0.032	19.997	0.470	0.470	0.000	0.000	0.000	0.000
77	B	77	LYS	1	0.834	0.892	17.523	-16.880	-16.880	0.000	0.000	0.000	0.000
78	B	78	ALA	0	0.011	0.014	15.300	0.921	0.921	0.000	0.000	0.000	0.000
79	B	79	ARG	1	0.954	0.979	15.072	-13.650	-13.650	0.000	0.000	0.000	0.000
80	B	80	GLY	0	-0.036	-0.014	16.686	0.228	0.228	0.000	0.000	0.000	0.000
81	B	81	TYR	0	-0.095	-0.079	11.736	0.409	0.409	0.000	0.000	0.000	0.000
82	B	82	ASP	-1	-0.944	-0.960	11.345	25.424	25.424	0.000	0.000	0.000	0.000
83	B	83	MET	0	-0.053	0.001	10.144	1.674	1.674	0.000	0.000	0.000	0.000
84	B	84	LYS	1	0.827	0.908	12.399	-22.852	-22.852	0.000	0.000	0.000	0.000
85	B	85	VAL	0	-0.005	-0.010	14.229	0.739	0.739	0.000	0.000	0.000	0.000
86	B	86	ILE	0	-0.045	-0.012	17.027	-0.929	-0.929	0.000	0.000	0.000	0.000
87	B	87	ALA	0	-0.002	0.009	19.476	0.364	0.364	0.000	0.000	0.000	0.000
88	B	88	VAL	0	0.032	-0.008	21.762	-0.214	-0.214	0.000	0.000	0.000	0.000
89	B	89	ASP	-1	-0.752	-0.841	24.161	12.312	12.312	0.000	0.000	0.000	0.000
90	B	90	ASN	0	-0.049	-0.036	26.723	-0.798	-0.798	0.000	0.000	0.000	0.000
91	B	91	GLN	0	-0.017	-0.015	26.718	0.215	0.215	0.000	0.000	0.000	0.000
92	B	92	PHE	0	0.022	0.023	21.565	-0.202	-0.202	0.000	0.000	0.000	0.000
93	B	93	VAL	0	-0.002	-0.011	27.725	-0.313	-0.313	0.000	0.000	0.000	0.000
94	B	94	ASN	0	0.051	0.022	30.284	-0.031	-0.031	0.000	0.000	0.000	0.000
95	B	95	ALA	0	0.057	0.023	31.467	-0.264	-0.264	0.000	0.000	0.000	0.000
96	B	96	LYS	1	0.939	0.956	33.623	-8.731	-8.731	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.004	0.003	35.041	-0.259	-0.259	0.000	0.000	0.000	0.000
98	B	98	LYS	1	0.854	0.930	33.884	-9.427	-9.427	0.000	0.000	0.000	0.000
99	B	99	PRO	0	0.031	0.020	31.896	0.259	0.259	0.000	0.000	0.000	0.000
100	B	100	MET	0	-0.057	-0.019	25.578	-0.217	-0.217	0.000	0.000	0.000	0.000
101	B	101	ASP	-1	-0.788	-0.892	27.503	10.335	10.335	0.000	0.000	0.000	0.000
102	B	102	THR	0	-0.022	-0.009	25.936	0.051	0.051	0.000	0.000	0.000	0.000
103	B	103	VAL	0	-0.027	-0.008	21.976	0.483	0.483	0.000	0.000	0.000	0.000
104	B	104	PRO	0	-0.011	0.004	20.766	-0.491	-0.491	0.000	0.000	0.000	0.000
105	B	105	LEU	0	-0.009	0.006	22.995	0.450	0.450	0.000	0.000	0.000	0.000
106	B	106	VAL	0	-0.027	-0.021	22.748	-0.314	-0.314	0.000	0.000	0.000	0.000
107	B	107	MET	0	-0.014	-0.007	25.527	0.329	0.329	0.000	0.000	0.000	0.000
108	B	108	GLU	-1	-0.741	-0.886	28.410	11.196	11.196	0.000	0.000	0.000	0.000
109	B	109	ALA	0	-0.013	-0.012	30.831	-0.157	-0.157	0.000	0.000	0.000	0.000
110	B	110	ALA	0	0.015	0.016	34.492	-0.111	-0.111	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.047	-0.017	36.504	-0.116	-0.116	0.000	0.000	0.000	0.000
112	B	112	LYS	1	0.831	0.912	36.768	-8.438	-8.438	0.000	0.000	0.000	0.000
113	B	113	ILE	0	0.018	-0.009	41.121	-0.173	-0.173	0.000	0.000	0.000	0.000
114	B	114	GLY	0	0.013	0.012	42.893	-0.135	-0.135	0.000	0.000	0.000	0.000
115	B	115	GLU	-1	-0.809	-0.902	42.947	7.446	7.446	0.000	0.000	0.000	0.000
116	B	116	ARG	1	0.825	0.901	39.642	-7.892	-7.892	0.000	0.000	0.000	0.000
117	B	117	GLN	0	0.017	0.005	44.672	-0.113	-0.113	0.000	0.000	0.000	0.000
118	B	118	GLY	0	0.052	0.029	47.836	-0.108	-0.108	0.000	0.000	0.000	0.000
119	B	119	GLN	0	-0.001	-0.016	43.265	-0.021	-0.021	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.781	-0.869	44.133	7.151	7.151	0.000	0.000	0.000	0.000
121	B	121	LEU	0	-0.027	-0.005	48.158	-0.101	-0.101	0.000	0.000	0.000	0.000
122	B	122	TYR	0	0.024	-0.004	51.297	-0.149	-0.149	0.000	0.000	0.000	0.000
123	B	123	LYS	1	0.838	0.902	44.282	-7.224	-7.224	0.000	0.000	0.000	0.000
124	B	124	GLU	-1	-0.771	-0.867	50.626	6.048	6.048	0.000	0.000	0.000	0.000
125	B	125	MET	0	-0.018	-0.006	52.637	-0.131	-0.131	0.000	0.000	0.000	0.000
126	B	126	GLN	0	-0.021	-0.018	53.180	-0.171	-0.171	0.000	0.000	0.000	0.000
127	B	127	LYS	1	0.815	0.905	49.742	-6.409	-6.409	0.000	0.000	0.000	0.000
128	B	128	ARG	1	0.748	0.869	54.323	-5.768	-5.768	0.000	0.000	0.000	0.000
129	B	129	GLY	0	-0.004	0.010	57.578	-0.106	-0.106	0.000	0.000	0.000	0.000
130	B	130	TRP	0	-0.043	-0.025	59.421	-0.097	-0.097	0.000	0.000	0.000	0.000
131	B	131	ASP	-1	-0.779	-0.865	61.427	4.870	4.870	0.000	0.000	0.000	0.000
132	B	132	VAL	0	0.051	0.026	60.679	-0.035	-0.035	0.000	0.000	0.000	0.000
133	B	133	LYS	1	0.807	0.878	63.067	-4.775	-4.775	0.000	0.000	0.000	0.000
134	B	134	GLU	-1	-0.811	-0.864	66.215	4.656	4.656	0.000	0.000	0.000	0.000
135	B	135	SER	0	0.011	-0.014	61.902	0.016	0.016	0.000	0.000	0.000	0.000
136	B	136	ALA	0	-0.037	-0.004	62.365	-0.016	-0.016	0.000	0.000	0.000	0.000
137	B	137	VAL	0	-0.010	0.004	56.727	0.070	0.070	0.000	0.000	0.000	0.000
138	B	138	MET	0	0.005	0.031	59.679	-0.041	-0.041	0.000	0.000	0.000	0.000
139	B	139	ALA	0	-0.006	-0.016	57.050	0.117	0.117	0.000	0.000	0.000	0.000
140	B	140	ILE	0	0.002	0.011	57.336	-0.060	-0.060	0.000	0.000	0.000	0.000
141	B	141	THR	0	-0.029	-0.019	55.881	0.109	0.109	0.000	0.000	0.000	0.000
142	B	142	ALA	0	0.067	0.017	54.532	-0.084	-0.084	0.000	0.000	0.000	0.000
143	B	143	ASN	0	-0.010	-0.008	54.540	0.205	0.205	0.000	0.000	0.000	0.000
144	B	144	GLU	-1	-0.865	-0.933	54.623	5.701	5.701	0.000	0.000	0.000	0.000
145	B	145	LEU	0	0.002	0.017	51.059	0.119	0.119	0.000	0.000	0.000	0.000
146	B	146	ASP	-1	-0.718	-0.843	48.241	6.760	6.760	0.000	0.000	0.000	0.000
147	B	147	THR	0	-0.016	-0.020	45.032	0.076	0.076	0.000	0.000	0.000	0.000
148	B	148	ALA	0	0.042	0.023	47.496	0.066	0.066	0.000	0.000	0.000	0.000
149	B	149	ARG	1	0.886	0.954	49.956	-6.417	-6.417	0.000	0.000	0.000	0.000
150	B	150	ARG	1	0.825	0.910	44.906	-7.094	-7.094	0.000	0.000	0.000	0.000
151	B	151	ARG	1	0.803	0.892	43.366	-7.150	-7.150	0.000	0.000	0.000	0.000
152	B	152	THR	0	0.034	-0.003	48.269	-0.024	-0.024	0.000	0.000	0.000	0.000
153	B	153	THR	0	-0.022	-0.014	50.731	-0.105	-0.105	0.000	0.000	0.000	0.000
154	B	154	GLY	0	0.044	0.022	47.873	-0.031	-0.031	0.000	0.000	0.000	0.000
155	B	155	SER	0	-0.037	-0.028	48.884	0.003	0.003	0.000	0.000	0.000	0.000
156	B	156	MET	0	-0.008	-0.014	50.363	-0.109	-0.109	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.860	-0.943	50.586	6.097	6.097	0.000	0.000	0.000	0.000
158	B	158	ALA	0	-0.018	-0.004	47.999	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	159	LEU	0	-0.013	-0.004	49.909	-0.029	-0.029	0.000	0.000	0.000	0.000
160	B	160	LYS	1	0.852	0.947	53.115	-5.908	-5.908	0.000	0.000	0.000	0.000
161	B	161	ALA	0	-0.048	-0.016	49.988	-0.050	-0.050	0.000	0.000	0.000	0.000
162	B	162	ALA	0	-0.020	-0.001	50.773	0.030	0.030	0.000	0.000	0.000	0.000
163	B	163	GLY	0	0.007	0.015	52.110	-0.046	-0.046	0.000	0.000	0.000	0.000
164	B	164	PHE	0	-0.047	-0.020	55.731	-0.127	-0.127	0.000	0.000	0.000	0.000
165	B	165	PRO	0	0.003	-0.014	57.736	0.003	0.003	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.836	-0.935	59.205	5.430	5.430	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.865	0.935	60.731	-4.952	-4.952	0.000	0.000	0.000	0.000
168	B	168	GLN	0	-0.036	-0.016	62.846	-0.132	-0.132	0.000	0.000	0.000	0.000
169	B	169	ILE	0	-0.010	0.006	56.971	0.056	0.056	0.000	0.000	0.000	0.000
170	B	170	TYR	0	-0.030	-0.031	60.943	-0.068	-0.068	0.000	0.000	0.000	0.000
171	B	171	GLN	0	0.032	0.001	58.546	0.048	0.048	0.000	0.000	0.000	0.000
172	B	172	VAL	0	-0.033	-0.010	60.738	-0.098	-0.098	0.000	0.000	0.000	0.000
173	B	173	PRO	0	0.035	0.025	60.448	0.072	0.072	0.000	0.000	0.000	0.000
174	B	174	THR	0	0.035	0.000	57.272	-0.140	-0.140	0.000	0.000	0.000	0.000
175	B	175	LYS	1	0.784	0.889	60.616	-5.170	-5.170	0.000	0.000	0.000	0.000
176	B	176	SER	0	0.006	-0.014	58.507	-0.053	-0.053	0.000	0.000	0.000	0.000
177	B	177	GLU	-1	-0.923	-0.960	53.208	5.829	5.829	0.000	0.000	0.000	0.000
178	B	178	ASP	-1	-0.834	-0.903	54.169	5.589	5.589	0.000	0.000	0.000	0.000
179	B	179	ILE	0	0.022	0.010	55.698	-0.049	-0.049	0.000	0.000	0.000	0.000
180	B	180	PRO	0	0.004	-0.004	58.482	-0.056	-0.056	0.000	0.000	0.000	0.000
181	B	181	GLY	0	0.072	0.054	60.613	-0.072	-0.072	0.000	0.000	0.000	0.000
182	B	182	ALA	0	0.029	0.000	58.155	-0.054	-0.054	0.000	0.000	0.000	0.000
183	B	183	PHE	0	0.004	0.009	60.280	-0.039	-0.039	0.000	0.000	0.000	0.000
184	B	184	ASP	-1	-0.889	-0.938	62.973	4.822	4.822	0.000	0.000	0.000	0.000
185	B	185	ALA	0	-0.084	-0.036	61.889	-0.062	-0.062	0.000	0.000	0.000	0.000
186	B	186	ALA	0	0.061	0.021	61.973	-0.054	-0.054	0.000	0.000	0.000	0.000
187	B	187	ASN	0	-0.023	-0.021	63.871	-0.096	-0.096	0.000	0.000	0.000	0.000
188	B	188	SER	0	-0.070	-0.037	66.474	-0.064	-0.064	0.000	0.000	0.000	0.000
189	B	189	MET	0	-0.010	0.008	63.873	-0.068	-0.068	0.000	0.000	0.000	0.000
190	B	190	LEU	0	-0.008	-0.011	65.249	-0.042	-0.042	0.000	0.000	0.000	0.000
191	B	191	VAL	0	-0.025	-0.015	68.357	-0.057	-0.057	0.000	0.000	0.000	0.000
192	B	192	GLN	0	-0.093	-0.042	68.817	-0.064	-0.064	0.000	0.000	0.000	0.000
193	B	193	HIS	1	0.808	0.887	67.762	-4.744	-4.744	0.000	0.000	0.000	0.000
194	B	194	PRO	0	0.038	0.024	69.530	0.053	0.053	0.000	0.000	0.000	0.000
195	B	195	GLU	-1	-0.834	-0.902	70.375	4.598	4.598	0.000	0.000	0.000	0.000
196	B	196	VAL	0	-0.069	-0.020	65.032	0.025	0.025	0.000	0.000	0.000	0.000
197	B	197	LYS	1	0.872	0.914	67.691	-4.626	-4.626	0.000	0.000	0.000	0.000
198	B	198	HIS	1	0.754	0.855	62.526	-4.972	-4.972	0.000	0.000	0.000	0.000
199	B	199	TRP	0	0.024	0.009	61.447	0.026	0.026	0.000	0.000	0.000	0.000
200	B	200	LEU	0	0.007	0.005	55.551	0.068	0.068	0.000	0.000	0.000	0.000
201	B	201	ILE	0	-0.030	-0.017	56.250	-0.068	-0.068	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.010	0.009	52.817	0.123	0.123	0.000	0.000	0.000	0.000
203	B	203	GLY	0	0.026	0.001	52.686	-0.131	-0.131	0.000	0.000	0.000	0.000
204	B	204	MET	0	-0.002	0.018	50.460	0.184	0.184	0.000	0.000	0.000	0.000
205	B	205	ASN	0	0.049	0.031	48.935	0.100	0.100	0.000	0.000	0.000	0.000
206	B	206	ASP	-1	-0.668	-0.819	48.399	6.618	6.618	0.000	0.000	0.000	0.000
207	B	207	SER	0	-0.003	-0.017	50.907	-0.094	-0.094	0.000	0.000	0.000	0.000
208	B	208	THR	0	-0.017	-0.016	53.507	-0.154	-0.154	0.000	0.000	0.000	0.000
209	B	209	VAL	0	-0.028	-0.004	52.258	-0.123	-0.123	0.000	0.000	0.000	0.000
210	B	210	LEU	0	0.004	-0.006	53.100	-0.113	-0.113	0.000	0.000	0.000	0.000
211	B	211	GLY	0	0.019	0.018	56.573	-0.106	-0.106	0.000	0.000	0.000	0.000
212	B	212	GLY	0	0.050	0.002	58.714	-0.112	-0.112	0.000	0.000	0.000	0.000
213	B	213	VAL	0	-0.055	-0.017	56.788	-0.091	-0.091	0.000	0.000	0.000	0.000
214	B	214	ARG	1	0.747	0.813	57.489	-5.553	-5.553	0.000	0.000	0.000	0.000
215	B	215	ALA	0	0.035	0.027	62.227	-0.096	-0.096	0.000	0.000	0.000	0.000
216	B	216	THR	0	-0.047	-0.034	62.461	-0.061	-0.061	0.000	0.000	0.000	0.000
217	B	217	GLU	-1	-0.813	-0.889	60.858	5.258	5.258	0.000	0.000	0.000	0.000
218	B	218	GLY	0	-0.009	0.004	65.247	-0.074	-0.074	0.000	0.000	0.000	0.000
219	B	219	GLN	0	-0.036	-0.016	67.934	-0.100	-0.100	0.000	0.000	0.000	0.000
220	B	220	GLY	0	0.015	0.023	68.630	-0.050	-0.050	0.000	0.000	0.000	0.000
221	B	221	PHE	0	-0.032	-0.016	64.973	-0.016	-0.016	0.000	0.000	0.000	0.000
222	B	222	LYS	1	0.852	0.916	64.583	-4.703	-4.703	0.000	0.000	0.000	0.000
223	B	223	ALA	0	0.043	0.014	59.142	0.042	0.042	0.000	0.000	0.000	0.000
224	B	224	ALA	0	0.018	0.008	59.494	0.081	0.081	0.000	0.000	0.000	0.000
225	B	225	ASP	-1	-0.833	-0.901	60.780	5.017	5.017	0.000	0.000	0.000	0.000
226	B	226	ILE	0	-0.022	0.000	58.711	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	227	ILE	0	-0.008	0.008	53.852	0.073	0.073	0.000	0.000	0.000	0.000
228	B	228	GLY	0	0.024	0.018	54.707	-0.010	-0.010	0.000	0.000	0.000	0.000
229	B	229	ILE	0	-0.022	-0.017	48.035	0.048	0.048	0.000	0.000	0.000	0.000
230	B	230	GLY	0	0.030	0.018	49.760	-0.008	-0.008	0.000	0.000	0.000	0.000
231	B	231	ILE	0	-0.029	-0.019	44.734	0.139	0.139	0.000	0.000	0.000	0.000
232	B	232	ASN	0	0.034	0.002	42.716	-0.140	-0.140	0.000	0.000	0.000	0.000
233	B	233	GLY	0	0.019	0.012	43.647	0.118	0.118	0.000	0.000	0.000	0.000
234	B	234	VAL	0	-0.049	-0.015	45.434	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	235	ASP	-1	-0.784	-0.876	46.857	6.180	6.180	0.000	0.000	0.000	0.000
236	B	236	ALA	0	-0.020	-0.006	47.138	-0.098	-0.098	0.000	0.000	0.000	0.000
237	B	237	VAL	0	0.037	0.021	45.254	-0.077	-0.077	0.000	0.000	0.000	0.000
238	B	238	SER	0	-0.046	-0.015	48.358	-0.119	-0.119	0.000	0.000	0.000	0.000
239	B	239	GLU	-1	-0.705	-0.798	51.964	5.553	5.553	0.000	0.000	0.000	0.000
240	B	240	LEU	0	-0.041	-0.034	47.784	-0.101	-0.101	0.000	0.000	0.000	0.000
241	B	241	SER	0	-0.017	-0.021	50.222	0.010	0.010	0.000	0.000	0.000	0.000
242	B	242	LYS	1	0.793	0.924	52.208	-5.680	-5.680	0.000	0.000	0.000	0.000
243	B	243	ALA	0	0.041	0.020	55.462	0.050	0.050	0.000	0.000	0.000	0.000
244	B	244	GLN	0	-0.008	-0.004	57.510	0.077	0.077	0.000	0.000	0.000	0.000
245	B	245	ALA	0	-0.013	-0.004	56.439	0.083	0.083	0.000	0.000	0.000	0.000
246	B	246	THR	0	-0.004	-0.037	56.783	-0.088	-0.088	0.000	0.000	0.000	0.000
247	B	247	GLY	0	0.042	0.008	57.359	0.041	0.041	0.000	0.000	0.000	0.000
248	B	248	PHE	0	-0.017	-0.003	50.249	0.070	0.070	0.000	0.000	0.000	0.000
249	B	249	TYR	0	-0.024	-0.014	49.266	0.048	0.048	0.000	0.000	0.000	0.000
250	B	250	GLY	0	0.055	0.004	48.647	0.084	0.084	0.000	0.000	0.000	0.000
251	B	251	SER	0	-0.127	-0.074	46.576	-0.053	-0.053	0.000	0.000	0.000	0.000
252	B	252	LEU	0	0.001	0.015	42.917	0.140	0.140	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.005	-0.002	39.873	-0.079	-0.079	0.000	0.000	0.000	0.000
254	B	254	PRO	0	0.006	-0.003	37.752	0.102	0.102	0.000	0.000	0.000	0.000
255	B	255	SER	0	-0.059	-0.021	33.632	0.033	0.033	0.000	0.000	0.000	0.000
256	B	256	PRO	0	-0.023	-0.027	29.661	0.033	0.033	0.000	0.000	0.000	0.000
257	B	257	ASP	-1	-0.824	-0.894	27.110	11.815	11.815	0.000	0.000	0.000	0.000
258	B	258	VAL	0	0.012	-0.002	25.725	0.342	0.342	0.000	0.000	0.000	0.000
259	B	259	HIS	1	0.767	0.868	24.425	-11.437	-11.437	0.000	0.000	0.000	0.000
260	B	260	GLY	0	0.022	0.038	21.815	0.568	0.568	0.000	0.000	0.000	0.000
261	B	261	TYR	0	-0.036	-0.024	20.105	0.975	0.975	0.000	0.000	0.000	0.000
262	B	262	LYS	1	0.869	0.910	19.814	-12.324	-12.324	0.000	0.000	0.000	0.000
263	B	263	SER	0	0.015	-0.017	20.033	0.541	0.541	0.000	0.000	0.000	0.000
264	B	264	SER	0	0.028	-0.002	15.871	1.017	1.017	0.000	0.000	0.000	0.000
265	B	265	GLU	-1	-0.853	-0.906	15.694	15.183	15.183	0.000	0.000	0.000	0.000
266	B	266	MET	0	-0.053	-0.024	17.323	0.272	0.272	0.000	0.000	0.000	0.000
267	B	267	LEU	0	0.016	0.017	12.789	0.218	0.218	0.000	0.000	0.000	0.000
268	B	268	TYR	0	0.007	-0.012	11.167	0.491	0.491	0.000	0.000	0.000	0.000
269	B	269	ASN	0	-0.010	-0.009	13.355	0.886	0.886	0.000	0.000	0.000	0.000
270	B	270	TRP	0	-0.024	-0.010	15.825	0.302	0.302	0.000	0.000	0.000	0.000
271	B	271	VAL	0	0.001	-0.002	9.156	0.379	0.379	0.000	0.000	0.000	0.000
272	B	272	ALA	0	-0.027	-0.019	10.758	0.978	0.978	0.000	0.000	0.000	0.000
273	B	273	LYS	1	0.823	0.909	11.680	-18.523	-18.523	0.000	0.000	0.000	0.000
274	B	274	ASP	-1	-0.857	-0.903	14.789	17.571	17.571	0.000	0.000	0.000	0.000
275	B	275	VAL	0	-0.007	-0.009	16.544	-1.074	-1.074	0.000	0.000	0.000	0.000
276	B	276	GLU	-1	-0.809	-0.891	19.249	14.886	14.886	0.000	0.000	0.000	0.000
277	B	277	PRO	0	-0.020	0.016	19.418	-0.708	-0.708	0.000	0.000	0.000	0.000
278	B	278	PRO	0	0.001	-0.008	22.215	-0.287	-0.287	0.000	0.000	0.000	0.000
279	B	279	LYS	1	0.830	0.884	22.726	-13.150	-13.150	0.000	0.000	0.000	0.000
280	B	280	PHE	0	0.035	0.028	26.546	0.084	0.084	0.000	0.000	0.000	0.000
281	B	281	THR	0	-0.038	-0.024	26.427	0.096	0.096	0.000	0.000	0.000	0.000
282	B	282	GLU	-1	-0.874	-0.922	28.528	9.416	9.416	0.000	0.000	0.000	0.000
283	B	283	VAL	0	-0.018	-0.009	26.793	-0.112	-0.112	0.000	0.000	0.000	0.000
284	B	284	THR	0	-0.039	-0.029	30.167	-0.322	-0.322	0.000	0.000	0.000	0.000
285	B	285	ASP	-1	-0.821	-0.905	33.504	8.920	8.920	0.000	0.000	0.000	0.000
286	B	286	VAL	0	-0.011	0.002	34.451	-0.134	-0.134	0.000	0.000	0.000	0.000
287	B	287	VAL	0	0.014	0.015	37.481	-0.042	-0.042	0.000	0.000	0.000	0.000
288	B	288	LEU	0	-0.022	-0.013	39.233	-0.140	-0.140	0.000	0.000	0.000	0.000
289	B	289	ILE	0	-0.025	-0.002	41.964	0.054	0.054	0.000	0.000	0.000	0.000
290	B	290	THR	0	0.036	-0.029	44.311	-0.095	-0.095	0.000	0.000	0.000	0.000
291	B	291	ARG	1	0.887	0.924	47.194	-5.868	-5.868	0.000	0.000	0.000	0.000
292	B	292	ASP	-1	-0.876	-0.895	46.701	6.507	6.507	0.000	0.000	0.000	0.000
293	B	293	ASN	0	-0.029	-0.017	42.165	-0.028	-0.028	0.000	0.000	0.000	0.000
294	B	294	PHE	0	-0.029	0.007	42.674	0.243	0.243	0.000	0.000	0.000	0.000

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