FMO DATABASE

FMODB ID: 94NQ2

Calculation Name: 3ZXA-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZXA

Chain ID: C

ChEMBL ID:

UniProt ID: P06663

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	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	295
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3795359.541259
FMO2-HF: Nuclear repulsion	3684392.813433
FMO2-HF: Total energy	-110966.727827
FMO2-MP2: Total energy	-111294.080019

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(C:53:GLN)

Summations of interaction energy for fragment #1(C:53:GLN)

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.
-6.314	-2.931	1.124	-1.702	-2.804	0.01

Interaction energy analysis for fragmet #1(C:53:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.017

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	C	55	VAL	0	0.026	0.000	2.505	-1.470	1.721	1.125	-1.695	-2.620	0.010
4	C	56	THR	0	-0.028	-0.006	4.538	-0.043	0.149	-0.001	-0.007	-0.184	0.000
5	C	57	ARG	1	0.949	0.984	6.248	-1.656	-1.656	0.000	0.000	0.000	0.000
6	C	58	LEU	0	0.060	0.034	6.861	-0.262	-0.262	0.000	0.000	0.000	0.000
7	C	59	SER	0	-0.081	-0.070	9.514	0.190	0.190	0.000	0.000	0.000	0.000
8	C	60	ALA	0	0.074	0.064	12.412	-0.127	-0.127	0.000	0.000	0.000	0.000
9	C	61	PRO	0	-0.045	0.000	15.041	0.090	0.090	0.000	0.000	0.000	0.000
10	C	62	VAL	0	0.017	-0.011	17.721	-0.011	-0.011	0.000	0.000	0.000	0.000
11	C	63	ALA	0	-0.017	-0.022	20.982	-0.004	-0.004	0.000	0.000	0.000	0.000
12	C	64	LEU	0	-0.028	-0.006	16.193	0.003	0.003	0.000	0.000	0.000	0.000
13	C	65	ALA	0	0.013	0.015	20.179	0.024	0.024	0.000	0.000	0.000	0.000
14	C	66	TYR	-1	-0.901	-0.941	16.384	-0.707	-0.707	0.000	0.000	0.000	0.000
15	C	67	ARG	1	0.874	0.916	21.950	0.329	0.329	0.000	0.000	0.000	0.000
16	C	68	GLU	-1	-0.762	-0.824	23.074	-0.396	-0.396	0.000	0.000	0.000	0.000
17	C	69	VAL	0	-0.046	-0.033	25.807	0.023	0.023	0.000	0.000	0.000	0.000
18	C	70	SER	0	-0.029	-0.017	28.922	0.001	0.001	0.000	0.000	0.000	0.000
19	C	71	THR	-1	-0.817	-0.890	30.778	-0.247	-0.247	0.000	0.000	0.000	0.000
20	C	72	GLN	0	-0.099	-0.074	31.622	0.029	0.029	0.000	0.000	0.000	0.000
21	C	73	PRO	0	0.021	0.041	33.229	-0.009	-0.009	0.000	0.000	0.000	0.000
22	C	74	ARG	1	0.867	0.927	30.783	0.253	0.253	0.000	0.000	0.000	0.000
23	C	75	VAL	0	0.018	0.018	35.472	0.001	0.001	0.000	0.000	0.000	0.000
24	C	76	SER	0	-0.047	-0.028	37.391	-0.001	-0.001	0.000	0.000	0.000	0.000
25	C	77	THR	0	-0.047	-0.027	39.365	0.004	0.004	0.000	0.000	0.000	0.000
26	C	78	ALA	0	0.051	0.023	42.775	0.004	0.004	0.000	0.000	0.000	0.000
27	C	79	ARG	1	0.908	0.942	42.042	0.122	0.122	0.000	0.000	0.000	0.000
28	C	80	ASP	-1	-0.733	-0.863	43.348	-0.105	-0.105	0.000	0.000	0.000	0.000
29	C	81	GLY	0	0.025	0.022	41.803	-0.003	-0.003	0.000	0.000	0.000	0.000
30	C	82	ILE	0	-0.029	0.028	40.538	-0.002	-0.002	0.000	0.000	0.000	0.000
31	C	83	THR	0	-0.060	-0.071	34.594	-0.001	-0.001	0.000	0.000	0.000	0.000
32	C	84	ARG	1	0.797	0.880	35.334	0.170	0.170	0.000	0.000	0.000	0.000
33	C	85	SER	-1	-0.730	-0.853	30.894	-0.235	-0.235	0.000	0.000	0.000	0.000
34	C	86	GLY	0	-0.018	-0.023	30.249	0.017	0.017	0.000	0.000	0.000	0.000
35	C	87	SER	0	0.034	0.006	29.259	-0.021	-0.021	0.000	0.000	0.000	0.000
36	C	88	GLU	-1	-0.793	-0.899	30.668	-0.161	-0.161	0.000	0.000	0.000	0.000
37	C	89	LEU	0	-0.007	-0.003	30.763	-0.014	-0.014	0.000	0.000	0.000	0.000
38	C	90	ILE	0	-0.054	-0.010	29.411	0.017	0.017	0.000	0.000	0.000	0.000
39	C	91	THR	0	0.019	0.001	32.678	0.004	0.004	0.000	0.000	0.000	0.000
40	C	92	THR	0	-0.030	-0.035	30.308	-0.016	-0.016	0.000	0.000	0.000	0.000
41	C	93	LEU	0	0.014	0.015	27.888	0.014	0.014	0.000	0.000	0.000	0.000
42	C	94	LYS	1	0.817	0.886	31.898	0.116	0.116	0.000	0.000	0.000	0.000
43	C	95	LYN	0	-0.013	-0.007	31.877	0.008	0.008	0.000	0.000	0.000	0.000
44	C	96	ASN	0	-0.006	-0.017	31.359	0.005	0.005	0.000	0.000	0.000	0.000
45	C	97	THR	0	-0.057	-0.030	32.377	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	98	ASP	-1	-0.844	-0.917	33.316	-0.053	-0.053	0.000	0.000	0.000	0.000
47	C	99	THR	0	-0.059	-0.040	32.417	-0.006	-0.006	0.000	0.000	0.000	0.000
48	C	100	GLU	-1	-0.930	-0.953	32.634	-0.073	-0.073	0.000	0.000	0.000	0.000
49	C	101	PRO	0	-0.009	0.010	29.960	0.000	0.000	0.000	0.000	0.000	0.000
50	C	102	LYS	1	0.808	0.897	31.974	0.097	0.097	0.000	0.000	0.000	0.000
51	C	103	TYR	-1	-0.836	-0.950	30.641	-0.153	-0.153	0.000	0.000	0.000	0.000
52	C	104	THR	0	-0.003	-0.010	32.063	0.012	0.012	0.000	0.000	0.000	0.000
53	C	105	THR	0	-0.110	-0.053	33.105	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	106	ALA	0	0.049	0.038	33.490	0.011	0.011	0.000	0.000	0.000	0.000
55	C	107	VAL	0	-0.020	-0.015	34.069	-0.008	-0.008	0.000	0.000	0.000	0.000
56	C	108	LEU	0	0.017	0.011	30.613	-0.003	-0.003	0.000	0.000	0.000	0.000
57	C	109	ASN	0	0.024	-0.021	35.075	0.002	0.002	0.000	0.000	0.000	0.000
58	C	110	PRO	0	0.005	0.007	37.578	0.000	0.000	0.000	0.000	0.000	0.000
59	C	111	SER	0	-0.035	-0.029	38.700	0.002	0.002	0.000	0.000	0.000	0.000
60	C	112	GLU	-1	-0.826	-0.893	38.992	-0.110	-0.110	0.000	0.000	0.000	0.000
61	C	113	PRO	0	0.016	0.003	38.970	-0.009	-0.009	0.000	0.000	0.000	0.000
62	C	114	GLY	0	-0.027	-0.012	38.753	-0.004	-0.004	0.000	0.000	0.000	0.000
63	C	115	THR	0	-0.051	-0.035	33.811	-0.010	-0.010	0.000	0.000	0.000	0.000
64	C	116	PHE	0	-0.029	-0.006	33.090	-0.012	-0.012	0.000	0.000	0.000	0.000
65	C	117	ASN	0	-0.013	-0.001	37.060	0.013	0.013	0.000	0.000	0.000	0.000
66	C	118	GLN	0	-0.070	-0.038	35.172	0.016	0.016	0.000	0.000	0.000	0.000
67	C	119	LEU	0	0.005	0.016	35.662	0.000	0.000	0.000	0.000	0.000	0.000
68	C	120	ILE	0	0.056	0.031	38.903	0.006	0.006	0.000	0.000	0.000	0.000
69	C	121	LYS	1	0.894	0.951	41.892	0.113	0.113	0.000	0.000	0.000	0.000
70	C	122	GLU	-1	-0.858	-0.921	40.634	-0.144	-0.144	0.000	0.000	0.000	0.000
71	C	123	ALA	0	0.046	0.012	41.898	0.003	0.003	0.000	0.000	0.000	0.000
72	C	124	ALA	0	-0.018	0.005	43.716	0.004	0.004	0.000	0.000	0.000	0.000
73	C	125	GLN	0	-0.031	-0.018	46.372	0.002	0.002	0.000	0.000	0.000	0.000
74	C	126	TYR	0	-0.009	-0.016	43.812	0.001	0.001	0.000	0.000	0.000	0.000
75	C	127	GLU	-1	-0.857	-0.924	45.351	-0.094	-0.094	0.000	0.000	0.000	0.000
76	C	128	LYN	0	-0.055	-0.018	42.325	0.002	0.002	0.000	0.000	0.000	0.000
77	C	129	TYR	0	-0.080	-0.060	35.847	-0.006	-0.006	0.000	0.000	0.000	0.000
78	C	130	ARG	0	-0.069	-0.026	32.787	-0.003	-0.003	0.000	0.000	0.000	0.000
79	C	131	PHE	0	0.015	-0.005	30.591	-0.001	-0.001	0.000	0.000	0.000	0.000
80	C	132	THR	-1	-0.903	-0.951	29.018	-0.237	-0.237	0.000	0.000	0.000	0.000
81	C	133	SER	-1	-0.761	-0.866	25.292	-0.361	-0.361	0.000	0.000	0.000	0.000
82	C	134	LEU	0	-0.099	-0.060	25.791	0.028	0.028	0.000	0.000	0.000	0.000
83	C	135	ARG	0	-0.123	-0.067	20.987	-0.066	-0.066	0.000	0.000	0.000	0.000
84	C	136	PHE	0	0.053	0.016	23.167	0.019	0.019	0.000	0.000	0.000	0.000
85	C	137	ARG	0	-0.048	-0.022	20.526	-0.031	-0.031	0.000	0.000	0.000	0.000
86	C	138	TYR	-1	-0.827	-0.931	21.306	-0.239	-0.239	0.000	0.000	0.000	0.000
87	C	139	SER	0	0.012	-0.036	21.461	-0.048	-0.048	0.000	0.000	0.000	0.000
88	C	140	PRO	0	-0.029	0.009	19.593	0.037	0.037	0.000	0.000	0.000	0.000
89	C	141	MET	0	-0.025	-0.031	22.647	0.004	0.004	0.000	0.000	0.000	0.000
90	C	142	SER	0	-0.006	-0.005	24.474	0.035	0.035	0.000	0.000	0.000	0.000
91	C	143	PRO	0	-0.029	-0.019	23.288	-0.020	-0.020	0.000	0.000	0.000	0.000
92	C	144	SER	0	0.052	0.008	19.810	-0.002	-0.002	0.000	0.000	0.000	0.000
93	C	145	THR	0	-0.123	-0.057	21.877	0.019	0.019	0.000	0.000	0.000	0.000
94	C	146	THR	0	-0.012	-0.016	24.688	0.019	0.019	0.000	0.000	0.000	0.000
95	C	147	GLY	0	-0.004	-0.015	23.731	-0.016	-0.016	0.000	0.000	0.000	0.000
96	C	148	GLY	0	-0.002	-0.007	23.818	0.018	0.018	0.000	0.000	0.000	0.000
97	C	149	LYN	0	-0.071	0.020	22.764	-0.036	-0.036	0.000	0.000	0.000	0.000
98	C	150	VAL	0	0.003	0.009	22.955	0.029	0.029	0.000	0.000	0.000	0.000
99	C	151	ALA	0	0.028	0.018	22.972	-0.034	-0.034	0.000	0.000	0.000	0.000
100	C	152	LEU	0	0.007	-0.011	23.241	0.017	0.017	0.000	0.000	0.000	0.000
101	C	153	ALA	0	0.013	0.015	23.222	-0.028	-0.028	0.000	0.000	0.000	0.000
102	C	154	PHE	0	0.017	-0.006	25.493	0.013	0.013	0.000	0.000	0.000	0.000
103	C	155	ASP	-1	-0.753	-0.845	27.753	-0.154	-0.154	0.000	0.000	0.000	0.000
104	C	156	ARG	1	0.861	0.900	27.175	0.221	0.221	0.000	0.000	0.000	0.000
105	C	157	ASH	0	-0.091	-0.060	32.487	0.011	0.011	0.000	0.000	0.000	0.000
106	C	158	ALA	0	0.034	0.025	35.628	0.001	0.001	0.000	0.000	0.000	0.000
107	C	159	ALA	0	-0.008	0.005	36.668	0.002	0.002	0.000	0.000	0.000	0.000
108	C	160	LYS	1	0.825	0.895	34.451	0.134	0.134	0.000	0.000	0.000	0.000
109	C	161	PRO	0	-0.023	-0.008	37.845	-0.005	-0.005	0.000	0.000	0.000	0.000
110	C	162	PRO	0	0.031	0.038	34.570	-0.004	-0.004	0.000	0.000	0.000	0.000
111	C	163	PRO	0	-0.048	-0.019	31.940	0.010	0.010	0.000	0.000	0.000	0.000
112	C	164	ASN	0	-0.009	-0.013	35.192	-0.004	-0.004	0.000	0.000	0.000	0.000
113	C	165	ASP	-1	-0.776	-0.880	32.722	-0.086	-0.086	0.000	0.000	0.000	0.000
114	C	166	LEU	0	0.052	0.039	28.008	-0.008	-0.008	0.000	0.000	0.000	0.000
115	C	167	ALA	0	-0.040	-0.016	28.476	-0.015	-0.015	0.000	0.000	0.000	0.000
116	C	168	SER	0	-0.037	-0.054	28.838	-0.007	-0.007	0.000	0.000	0.000	0.000
117	C	169	LEU	0	-0.015	0.006	26.121	-0.010	-0.010	0.000	0.000	0.000	0.000
118	C	170	TYR	-1	-0.833	-0.914	22.697	-0.208	-0.208	0.000	0.000	0.000	0.000
119	C	171	ASN	0	-0.126	-0.066	24.953	0.011	0.011	0.000	0.000	0.000	0.000
120	C	172	ILE	0	-0.074	-0.023	27.138	0.007	0.007	0.000	0.000	0.000	0.000
121	C	173	GLU	-1	-0.823	-0.901	24.025	-0.236	-0.236	0.000	0.000	0.000	0.000
122	C	174	GLY	0	0.062	0.054	23.165	0.001	0.001	0.000	0.000	0.000	0.000
123	C	175	CYS	0	-0.122	-0.074	19.097	-0.033	-0.033	0.000	0.000	0.000	0.000
124	C	176	VAL	0	-0.043	-0.003	16.948	-0.021	-0.021	0.000	0.000	0.000	0.000
125	C	177	SER	0	0.051	-0.017	18.677	0.045	0.045	0.000	0.000	0.000	0.000
126	C	178	SER	0	-0.072	-0.036	17.002	-0.096	-0.096	0.000	0.000	0.000	0.000
127	C	179	VAL	0	-0.010	0.004	18.190	0.048	0.048	0.000	0.000	0.000	0.000
128	C	180	PRO	0	0.063	0.021	20.291	-0.038	-0.038	0.000	0.000	0.000	0.000
129	C	181	TRP	0	-0.022	0.008	14.143	-0.028	-0.028	0.000	0.000	0.000	0.000
130	C	182	THR	0	-0.062	-0.042	15.715	-0.045	-0.045	0.000	0.000	0.000	0.000
131	C	183	GLY	0	0.065	0.040	17.445	0.046	0.046	0.000	0.000	0.000	0.000
132	C	184	PHE	0	-0.056	-0.031	16.492	-0.101	-0.101	0.000	0.000	0.000	0.000
133	C	185	ILE	0	-0.011	-0.009	16.120	0.046	0.046	0.000	0.000	0.000	0.000
134	C	186	LEU	0	-0.013	0.028	18.142	-0.029	-0.029	0.000	0.000	0.000	0.000
135	C	187	THR	0	0.023	-0.004	18.985	0.027	0.027	0.000	0.000	0.000	0.000
136	C	188	VAL	0	0.027	0.017	21.674	0.001	0.001	0.000	0.000	0.000	0.000
137	C	189	PRO	0	-0.036	-0.013	23.399	0.002	0.002	0.000	0.000	0.000	0.000
138	C	190	THR	0	0.051	0.024	25.412	0.022	0.022	0.000	0.000	0.000	0.000
139	C	191	ASP	-1	-0.825	-0.881	28.612	-0.162	-0.162	0.000	0.000	0.000	0.000
140	C	192	SER	0	0.032	0.007	31.679	-0.003	-0.003	0.000	0.000	0.000	0.000
141	C	193	THR	0	-0.107	-0.069	34.379	0.012	0.012	0.000	0.000	0.000	0.000
142	C	194	ASH	0	-0.006	-0.004	37.644	-0.003	-0.003	0.000	0.000	0.000	0.000
143	C	195	ARG	1	0.827	0.926	35.072	0.155	0.155	0.000	0.000	0.000	0.000
144	C	196	PHE	0	0.043	0.008	40.562	-0.002	-0.002	0.000	0.000	0.000	0.000
145	C	197	VAL	0	0.013	0.015	42.124	-0.004	-0.004	0.000	0.000	0.000	0.000
146	C	198	ALA	0	-0.011	-0.009	43.162	0.005	0.005	0.000	0.000	0.000	0.000
147	C	199	ASP	-1	-0.898	-0.944	45.087	-0.090	-0.090	0.000	0.000	0.000	0.000
148	C	200	GLY	0	-0.003	-0.011	48.278	0.003	0.003	0.000	0.000	0.000	0.000
149	C	201	ILE	0	-0.050	-0.011	47.593	-0.003	-0.003	0.000	0.000	0.000	0.000
150	C	202	SER	0	0.027	-0.007	46.491	0.002	0.002	0.000	0.000	0.000	0.000
151	C	203	ASP	-1	-0.803	-0.884	45.020	-0.091	-0.091	0.000	0.000	0.000	0.000
152	C	204	PRO	0	0.018	0.026	41.708	-0.003	-0.003	0.000	0.000	0.000	0.000
153	C	205	LYS	1	0.799	0.850	39.534	0.091	0.091	0.000	0.000	0.000	0.000
154	C	206	LEU	0	-0.047	-0.009	39.981	-0.003	-0.003	0.000	0.000	0.000	0.000
155	C	207	VAL	0	-0.008	0.013	42.016	-0.001	-0.001	0.000	0.000	0.000	0.000
156	C	208	ASP	-1	-0.796	-0.890	37.861	-0.129	-0.129	0.000	0.000	0.000	0.000
157	C	209	PHE	0	0.014	0.000	31.221	0.001	0.001	0.000	0.000	0.000	0.000
158	C	210	GLY	0	0.021	-0.005	32.943	-0.003	-0.003	0.000	0.000	0.000	0.000
159	C	211	LYS	1	0.787	0.914	33.028	0.141	0.141	0.000	0.000	0.000	0.000
160	C	212	LEU	0	0.026	0.022	27.023	-0.008	-0.008	0.000	0.000	0.000	0.000
161	C	213	ILE	0	-0.024	-0.014	28.136	0.022	0.022	0.000	0.000	0.000	0.000
162	C	214	MET	0	0.047	0.023	27.887	-0.022	-0.022	0.000	0.000	0.000	0.000
163	C	215	ALA	0	-0.002	0.008	27.859	0.021	0.021	0.000	0.000	0.000	0.000
164	C	216	THR	0	-0.006	-0.014	27.371	-0.014	-0.014	0.000	0.000	0.000	0.000
165	C	217	TYR	0	-0.027	-0.029	25.340	0.024	0.024	0.000	0.000	0.000	0.000
166	C	218	GLY	0	0.042	0.016	27.577	-0.016	-0.016	0.000	0.000	0.000	0.000
167	C	219	GLN	0	-0.035	-0.015	28.402	0.007	0.007	0.000	0.000	0.000	0.000
168	C	220	GLY	0	-0.032	0.011	28.418	0.009	0.009	0.000	0.000	0.000	0.000
169	C	224	ALA	0	-0.005	-0.004	29.482	-0.009	-0.009	0.000	0.000	0.000	0.000
170	C	225	ALA	0	-0.013	-0.010	28.759	-0.003	-0.003	0.000	0.000	0.000	0.000
171	C	226	GLN	0	-0.056	-0.036	30.758	0.003	0.003	0.000	0.000	0.000	0.000
172	C	227	LEU	0	-0.020	0.000	27.241	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	228	GLY	0	0.126	0.075	26.112	-0.011	-0.011	0.000	0.000	0.000	0.000
174	C	229	GLU	-1	-0.959	-0.955	26.519	-0.201	-0.201	0.000	0.000	0.000	0.000
175	C	230	VAL	0	0.040	0.012	25.723	-0.027	-0.027	0.000	0.000	0.000	0.000
176	C	231	ARG	0	-0.012	-0.006	24.663	0.044	0.044	0.000	0.000	0.000	0.000
177	C	232	VAL	0	-0.034	-0.028	27.336	-0.009	-0.009	0.000	0.000	0.000	0.000
178	C	233	GLH	0	-0.022	0.006	22.371	0.003	0.003	0.000	0.000	0.000	0.000
179	C	234	TYR	0	-0.046	-0.022	26.889	0.005	0.005	0.000	0.000	0.000	0.000
180	C	235	THR	0	-0.061	-0.041	28.359	0.001	0.001	0.000	0.000	0.000	0.000
181	C	236	VAL	0	0.033	0.015	30.920	0.002	0.002	0.000	0.000	0.000	0.000
182	C	237	GLN	0	-0.032	-0.001	34.198	-0.003	-0.003	0.000	0.000	0.000	0.000
183	C	238	LEU	0	-0.001	-0.011	37.392	0.000	0.000	0.000	0.000	0.000	0.000
184	C	239	LYN	0	-0.050	-0.021	40.719	0.004	0.004	0.000	0.000	0.000	0.000
185	C	240	ASN	0	-0.060	-0.055	43.208	0.006	0.006	0.000	0.000	0.000	0.000
186	C	241	ARG	0	-0.068	-0.035	47.040	-0.001	-0.001	0.000	0.000	0.000	0.000
187	C	242	THR	0	-0.008	0.006	48.282	0.005	0.005	0.000	0.000	0.000	0.000
188	C	243	GLY	0	-0.044	-0.030	50.835	-0.001	-0.001	0.000	0.000	0.000	0.000
189	C	244	SER	0	-0.088	-0.039	50.939	0.005	0.005	0.000	0.000	0.000	0.000
190	C	245	THR	0	0.067	0.043	48.200	-0.003	-0.003	0.000	0.000	0.000	0.000
191	C	246	SER	0	-0.095	-0.059	51.491	0.001	0.001	0.000	0.000	0.000	0.000
192	C	248	ALA	0	0.020	0.013	50.573	-0.003	-0.003	0.000	0.000	0.000	0.000
193	C	249	GLN	0	0.089	0.065	48.805	0.001	0.001	0.000	0.000	0.000	0.000
194	C	250	ILE	0	-0.048	-0.022	51.947	0.003	0.003	0.000	0.000	0.000	0.000
195	C	251	GLY	0	-0.030	-0.019	54.566	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	252	ASP	-1	-0.901	-0.980	55.907	-0.053	-0.053	0.000	0.000	0.000	0.000
197	C	253	PHE	0	0.024	0.022	55.891	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	254	ALA	0	0.031	0.035	60.050	0.003	0.003	0.000	0.000	0.000	0.000
199	C	255	GLY	0	-0.035	-0.042	62.182	0.001	0.001	0.000	0.000	0.000	0.000
200	C	256	VAL	0	-0.034	-0.024	61.720	0.000	0.000	0.000	0.000	0.000	0.000
201	C	257	LYS	1	0.887	0.937	55.838	0.058	0.058	0.000	0.000	0.000	0.000
202	C	258	ASP	-1	-0.834	-0.917	53.359	-0.066	-0.066	0.000	0.000	0.000	0.000
203	C	259	GLY	0	0.015	0.021	55.148	0.000	0.000	0.000	0.000	0.000	0.000
204	C	260	PRO	0	-0.001	-0.022	49.870	0.001	0.001	0.000	0.000	0.000	0.000
205	C	261	ARG	1	0.864	0.940	50.678	0.064	0.064	0.000	0.000	0.000	0.000
206	C	262	LEU	0	0.010	-0.004	51.399	0.002	0.002	0.000	0.000	0.000	0.000
207	C	263	VAL	0	0.031	0.032	45.730	0.000	0.000	0.000	0.000	0.000	0.000
208	C	264	SER	0	-0.080	-0.052	43.954	0.007	0.007	0.000	0.000	0.000	0.000
209	C	265	TRP	0	0.009	-0.023	44.538	-0.002	-0.002	0.000	0.000	0.000	0.000
210	C	266	SER	0	-0.035	-0.021	45.782	0.001	0.001	0.000	0.000	0.000	0.000
211	C	267	LYS	1	0.958	0.972	46.088	0.085	0.085	0.000	0.000	0.000	0.000
212	C	268	THR	0	-0.040	-0.015	48.349	0.001	0.001	0.000	0.000	0.000	0.000
213	C	269	LYS	1	0.917	0.960	48.556	0.065	0.065	0.000	0.000	0.000	0.000
214	C	270	GLY	0	0.095	0.047	51.511	0.001	0.001	0.000	0.000	0.000	0.000
215	C	271	THR	0	-0.085	-0.051	53.098	-0.002	-0.002	0.000	0.000	0.000	0.000
216	C	272	ALA	0	0.020	0.010	54.825	0.002	0.002	0.000	0.000	0.000	0.000
217	C	273	GLY	0	0.018	0.003	57.727	0.001	0.001	0.000	0.000	0.000	0.000
218	C	274	TRP	0	-0.047	-0.046	58.722	0.001	0.001	0.000	0.000	0.000	0.000
219	C	275	GLU	-1	-0.915	-0.936	55.762	-0.047	-0.047	0.000	0.000	0.000	0.000
220	C	276	HIS	0	-0.057	-0.039	55.726	0.001	0.001	0.000	0.000	0.000	0.000
221	C	277	ASP	-1	-0.691	-0.860	50.199	-0.073	-0.073	0.000	0.000	0.000	0.000
222	C	278	CYS	0	-0.096	-0.037	52.138	0.001	0.001	0.000	0.000	0.000	0.000
223	C	279	HIS	0	0.000	0.019	44.840	-0.005	-0.005	0.000	0.000	0.000	0.000
224	C	280	PHE	0	-0.043	0.000	44.952	0.000	0.000	0.000	0.000	0.000	0.000
225	C	281	LEU	0	-0.054	-0.032	40.401	0.000	0.000	0.000	0.000	0.000	0.000
226	C	282	GLY	0	0.032	0.014	40.711	-0.008	-0.008	0.000	0.000	0.000	0.000
227	C	283	THR	0	-0.016	-0.019	39.995	0.005	0.005	0.000	0.000	0.000	0.000
228	C	284	GLY	0	0.032	0.014	42.109	-0.004	-0.004	0.000	0.000	0.000	0.000
229	C	285	ASN	0	-0.112	-0.062	44.396	0.005	0.005	0.000	0.000	0.000	0.000
230	C	286	PHE	0	0.027	0.020	44.956	-0.002	-0.002	0.000	0.000	0.000	0.000
231	C	287	SER	0	-0.016	-0.011	50.248	0.004	0.004	0.000	0.000	0.000	0.000
232	C	288	LEU	0	-0.020	-0.001	53.059	-0.001	-0.001	0.000	0.000	0.000	0.000
233	C	289	THR	0	0.008	-0.005	55.274	0.002	0.002	0.000	0.000	0.000	0.000
234	C	290	LEU	0	-0.076	-0.049	56.201	-0.001	-0.001	0.000	0.000	0.000	0.000
235	C	291	PHE	0	0.051	0.019	59.599	0.002	0.002	0.000	0.000	0.000	0.000
236	C	292	TYR	0	-0.006	0.007	61.923	0.001	0.001	0.000	0.000	0.000	0.000
237	C	293	GLU	-1	-0.787	-0.853	65.287	-0.040	-0.040	0.000	0.000	0.000	0.000
238	C	294	LYS	1	0.806	0.868	68.210	0.039	0.039	0.000	0.000	0.000	0.000
239	C	295	ALA	0	-0.033	-0.007	65.617	0.000	0.000	0.000	0.000	0.000	0.000
240	C	296	PRO	0	-0.046	-0.018	65.496	0.001	0.001	0.000	0.000	0.000	0.000
241	C	297	VAL	0	-0.008	0.000	64.821	0.001	0.001	0.000	0.000	0.000	0.000
242	C	298	SER	0	0.029	0.001	62.439	0.001	0.001	0.000	0.000	0.000	0.000
243	C	299	GLY	0	-0.038	-0.013	61.462	-0.001	-0.001	0.000	0.000	0.000	0.000
244	C	300	LEU	0	-0.014	-0.014	57.186	0.000	0.000	0.000	0.000	0.000	0.000
245	C	301	GLU	-1	-0.862	-0.924	57.787	-0.046	-0.046	0.000	0.000	0.000	0.000
246	C	302	ASN	0	-0.084	-0.061	52.656	-0.004	-0.004	0.000	0.000	0.000	0.000
247	C	303	ALA	0	0.021	0.016	51.400	0.003	0.003	0.000	0.000	0.000	0.000
248	C	304	ASP	-1	-0.861	-0.929	46.233	-0.075	-0.075	0.000	0.000	0.000	0.000
249	C	305	ALA	0	-0.001	0.000	47.346	-0.004	-0.004	0.000	0.000	0.000	0.000
250	C	306	SER	0	-0.010	-0.034	47.193	0.002	0.002	0.000	0.000	0.000	0.000
251	C	307	ASP	-1	-0.867	-0.938	49.793	-0.073	-0.073	0.000	0.000	0.000	0.000
252	C	308	PHE	0	0.047	0.049	52.642	-0.002	-0.002	0.000	0.000	0.000	0.000
253	C	309	SER	0	-0.074	-0.056	55.190	0.001	0.001	0.000	0.000	0.000	0.000
254	C	310	VAL	0	0.038	0.028	58.418	-0.001	-0.001	0.000	0.000	0.000	0.000
255	C	311	LEU	0	-0.053	-0.022	60.866	0.002	0.002	0.000	0.000	0.000	0.000
256	C	312	GLY	0	0.028	0.000	63.759	-0.001	-0.001	0.000	0.000	0.000	0.000
257	C	313	GLU	-1	-0.887	-0.918	65.948	-0.042	-0.042	0.000	0.000	0.000	0.000
258	C	314	ALA	0	0.009	0.015	65.772	0.001	0.001	0.000	0.000	0.000	0.000
259	C	315	ALA	0	-0.007	-0.008	65.906	-0.001	-0.001	0.000	0.000	0.000	0.000
260	C	316	ALA	0	-0.053	-0.020	68.600	0.001	0.001	0.000	0.000	0.000	0.000
261	C	317	GLY	0	0.009	0.006	69.522	0.001	0.001	0.000	0.000	0.000	0.000
262	C	318	SER	0	-0.086	-0.063	69.307	-0.001	-0.001	0.000	0.000	0.000	0.000
263	C	319	VAL	0	-0.010	-0.015	64.364	-0.001	-0.001	0.000	0.000	0.000	0.000
264	C	320	GLN	0	0.022	0.003	61.841	0.002	0.002	0.000	0.000	0.000	0.000
265	C	321	TRP	0	0.010	0.014	57.918	-0.001	-0.001	0.000	0.000	0.000	0.000
266	C	322	ALA	0	-0.002	-0.007	56.135	0.002	0.002	0.000	0.000	0.000	0.000
267	C	323	GLY	0	0.001	0.023	54.257	-0.002	-0.002	0.000	0.000	0.000	0.000
268	C	324	VAL	0	0.025	0.002	49.262	0.002	0.002	0.000	0.000	0.000	0.000
269	C	325	LYS	1	0.809	0.897	47.273	0.076	0.076	0.000	0.000	0.000	0.000
270	C	326	VAL	0	-0.007	0.027	43.216	0.002	0.002	0.000	0.000	0.000	0.000
271	C	327	ALA	0	-0.013	-0.004	42.269	-0.004	-0.004	0.000	0.000	0.000	0.000
272	C	328	GLU	-1	-0.809	-0.906	36.856	-0.127	-0.127	0.000	0.000	0.000	0.000
273	C	329	ARG	0	0.007	0.009	34.350	0.005	0.005	0.000	0.000	0.000	0.000
274	C	330	GLY	0	-0.012	0.017	39.962	0.000	0.000	0.000	0.000	0.000	0.000
275	C	331	GLN	0	0.054	0.027	42.508	0.001	0.001	0.000	0.000	0.000	0.000
276	C	332	GLY	0	0.044	0.029	45.697	0.000	0.000	0.000	0.000	0.000	0.000
277	C	333	VAL	0	-0.039	-0.028	49.209	0.002	0.002	0.000	0.000	0.000	0.000
278	C	334	LYN	0	-0.047	-0.028	49.910	0.000	0.000	0.000	0.000	0.000	0.000
279	C	335	MET	0	-0.070	-0.022	55.479	0.002	0.002	0.000	0.000	0.000	0.000
280	C	336	VAL	0	0.035	0.025	58.859	0.000	0.000	0.000	0.000	0.000	0.000
281	C	337	THR	0	0.015	-0.010	61.314	0.001	0.001	0.000	0.000	0.000	0.000
282	C	338	THR	0	-0.038	-0.051	62.971	-0.001	-0.001	0.000	0.000	0.000	0.000
283	C	339	GLU	-1	-0.879	-0.941	63.449	-0.038	-0.038	0.000	0.000	0.000	0.000
284	C	340	GLU	-1	-0.913	-0.929	59.953	-0.046	-0.046	0.000	0.000	0.000	0.000
285	C	341	GLN	0	0.003	0.014	57.550	-0.001	-0.001	0.000	0.000	0.000	0.000
286	C	342	PRO	0	-0.059	-0.028	61.162	-0.001	-0.001	0.000	0.000	0.000	0.000
287	C	343	LYS	1	0.794	0.918	60.703	0.048	0.048	0.000	0.000	0.000	0.000
288	C	344	GLY	0	0.048	0.020	62.197	0.002	0.002	0.000	0.000	0.000	0.000
289	C	345	LYS	1	0.866	0.956	60.268	0.051	0.051	0.000	0.000	0.000	0.000
290	C	346	TRP	0	0.035	0.005	53.080	0.003	0.003	0.000	0.000	0.000	0.000
291	C	347	GLN	0	0.007	-0.005	55.520	0.001	0.001	0.000	0.000	0.000	0.000
292	C	348	ALA	0	0.026	0.018	51.341	0.002	0.002	0.000	0.000	0.000	0.000
293	C	349	LEU	0	-0.009	-0.004	51.729	-0.003	-0.003	0.000	0.000	0.000	0.000
294	C	350	ARG	0	0.075	0.044	41.478	0.002	0.002	0.000	0.000	0.000	0.000
295	C	351	ILE	0	-0.012	-0.002	47.959	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:53:GLN)