FMO DATABASE

FMODB ID: MV22Z

Calculation Name: 4ZTP-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZTP

Chain ID: H

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2166885.218609
FMO2-HF: Nuclear repulsion	2083872.474438
FMO2-HF: Total energy	-83012.744171
FMO2-MP2: Total energy	-83250.666656

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(H:1:GLN)

Summations of interaction energy for fragment #1(H:1: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.
-4.716	3.892	7.742	-7.26	-9.093	-0.033

Interaction energy analysis for fragmet #1(H:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.023

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	H	3	LEU	0	-0.005	-0.022	3.798	-2.050	1.539	-0.031	-1.983	-1.576	0.010
4	H	4	GLU	-1	-0.926	-0.958	6.884	0.037	0.037	0.000	0.000	0.000	0.000
5	H	5	GLU	-1	-0.775	-0.871	10.277	-0.594	-0.594	0.000	0.000	0.000	0.000
6	H	6	SER	0	-0.005	-0.001	13.636	0.065	0.065	0.000	0.000	0.000	0.000
7	H	7	GLY	0	0.034	0.004	16.685	-0.015	-0.015	0.000	0.000	0.000	0.000
8	H	8	GLY	0	-0.013	-0.002	20.023	-0.011	-0.011	0.000	0.000	0.000	0.000
9	H	9	GLY	0	0.039	0.009	21.562	0.027	0.027	0.000	0.000	0.000	0.000
10	H	10	PRO	0	-0.037	-0.018	25.035	-0.016	-0.016	0.000	0.000	0.000	0.000
11	H	11	VAL	0	0.029	0.016	27.623	0.014	0.014	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.893	0.955	30.162	0.039	0.039	0.000	0.000	0.000	0.000
13	H	13	PRO	0	0.026	-0.006	32.637	-0.002	-0.002	0.000	0.000	0.000	0.000
14	H	14	GLY	0	-0.030	-0.005	33.317	0.009	0.009	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.033	-0.009	31.544	0.007	0.007	0.000	0.000	0.000	0.000
16	H	16	THR	0	0.000	-0.022	26.992	-0.013	-0.013	0.000	0.000	0.000	0.000
17	H	17	LEU	0	-0.020	-0.001	23.513	0.012	0.012	0.000	0.000	0.000	0.000
18	H	18	THR	0	-0.021	-0.009	20.399	-0.010	-0.010	0.000	0.000	0.000	0.000
19	H	19	LEU	0	-0.018	0.013	17.447	0.019	0.019	0.000	0.000	0.000	0.000
20	H	20	THR	0	-0.012	-0.005	14.877	0.004	0.004	0.000	0.000	0.000	0.000
21	H	21	CYS	0	-0.026	-0.009	9.788	-0.014	-0.014	0.000	0.000	0.000	0.000
22	H	22	LYS	1	0.913	0.967	8.635	-0.810	-0.810	0.000	0.000	0.000	0.000
23	H	23	ALA	0	0.036	0.005	5.373	-0.207	-0.207	0.000	0.000	0.000	0.000
24	H	24	SER	0	-0.020	-0.019	4.368	0.153	0.333	-0.001	-0.083	-0.097	0.000
25	H	25	GLY	0	0.011	0.000	2.183	-2.211	-1.872	5.335	-3.068	-2.606	-0.024
26	H	26	ILE	0	-0.020	-0.010	2.545	2.518	5.019	1.374	-1.392	-2.484	-0.015
27	H	27	ASP	-1	-0.777	-0.853	3.811	1.404	1.472	0.002	0.005	-0.075	0.000
28	H	28	PHE	0	-0.035	-0.046	6.366	-0.661	-0.661	0.000	0.000	0.000	0.000
29	H	29	SER	0	-0.105	-0.058	9.620	-0.322	-0.322	0.000	0.000	0.000	0.000
30	H	30	SER	0	0.020	0.009	8.618	-0.282	-0.282	0.000	0.000	0.000	0.000
31	H	31	PHE	0	-0.036	-0.018	10.308	0.119	0.119	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.017	-0.023	6.086	0.027	0.027	0.000	0.000	0.000	0.000
33	H	33	TYR	0	0.027	0.018	10.217	0.207	0.207	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.038	-0.024	8.080	-0.290	-0.290	0.000	0.000	0.000	0.000
35	H	34	CYS	0	-0.064	-0.003	11.057	0.047	0.047	0.000	0.000	0.000	0.000
36	H	35	TRP	0	0.021	0.012	12.791	-0.079	-0.079	0.000	0.000	0.000	0.000
37	H	36	VAL	0	0.000	-0.012	15.123	0.032	0.032	0.000	0.000	0.000	0.000
38	H	37	ARG	1	0.809	0.911	17.156	0.301	0.301	0.000	0.000	0.000	0.000
39	H	38	GLN	0	0.013	-0.001	19.913	-0.048	-0.048	0.000	0.000	0.000	0.000
40	H	39	ALA	0	0.024	0.021	22.037	0.024	0.024	0.000	0.000	0.000	0.000
41	H	40	PRO	0	0.009	-0.011	25.475	-0.019	-0.019	0.000	0.000	0.000	0.000
42	H	41	GLY	0	0.010	0.006	26.200	0.017	0.017	0.000	0.000	0.000	0.000
43	H	42	LYS	1	0.891	0.956	26.085	0.272	0.272	0.000	0.000	0.000	0.000
44	H	43	GLY	0	0.045	0.021	23.606	-0.026	-0.026	0.000	0.000	0.000	0.000
45	H	44	LEU	0	-0.002	-0.004	17.103	0.024	0.024	0.000	0.000	0.000	0.000
46	H	45	GLU	-1	-0.870	-0.925	20.913	-0.324	-0.324	0.000	0.000	0.000	0.000
47	H	46	TRP	0	-0.010	-0.021	17.262	0.008	0.008	0.000	0.000	0.000	0.000
48	H	47	ILE	0	-0.030	-0.012	18.895	0.055	0.055	0.000	0.000	0.000	0.000
49	H	48	ALA	0	0.027	-0.006	18.361	0.050	0.050	0.000	0.000	0.000	0.000
50	H	50	ILE	0	-0.016	-0.014	14.218	0.073	0.073	0.000	0.000	0.000	0.000
51	H	51	VAL	0	0.055	0.044	13.693	-0.094	-0.094	0.000	0.000	0.000	0.000
52	H	51	THR	0	-0.045	-0.024	9.900	0.031	0.031	0.000	0.000	0.000	0.000
53	H	51	ASP	-1	-0.718	-0.781	13.147	-0.003	-0.003	0.000	0.000	0.000	0.000
54	H	52	ILE	0	-0.061	-0.047	15.877	0.011	0.011	0.000	0.000	0.000	0.000
55	H	53	THR	0	-0.107	-0.129	18.942	-0.003	-0.003	0.000	0.000	0.000	0.000
56	H	54	GLY	0	0.002	0.014	17.704	0.005	0.005	0.000	0.000	0.000	0.000
57	H	55	GLU	-1	-0.909	-0.949	18.783	-0.221	-0.221	0.000	0.000	0.000	0.000
58	H	56	SER	0	-0.023	-0.024	18.419	-0.040	-0.040	0.000	0.000	0.000	0.000
59	H	57	TYR	0	0.001	0.006	18.060	-0.006	-0.006	0.000	0.000	0.000	0.000
60	H	58	TYR	0	0.001	0.007	20.191	-0.034	-0.034	0.000	0.000	0.000	0.000
61	H	59	ALA	0	0.033	0.023	22.694	0.004	0.004	0.000	0.000	0.000	0.000
62	H	60	THR	0	-0.011	-0.032	24.302	0.020	0.020	0.000	0.000	0.000	0.000
63	H	61	TRP	0	0.004	-0.001	23.384	0.035	0.035	0.000	0.000	0.000	0.000
64	H	62	ALA	0	0.014	0.012	24.113	0.015	0.015	0.000	0.000	0.000	0.000
65	H	63	LYS	1	0.953	0.972	26.142	0.231	0.231	0.000	0.000	0.000	0.000
66	H	64	GLY	0	0.006	0.012	27.683	0.007	0.007	0.000	0.000	0.000	0.000
67	H	65	ARG	1	0.796	0.885	28.006	0.186	0.186	0.000	0.000	0.000	0.000
68	H	66	PHE	0	0.002	-0.009	22.530	0.004	0.004	0.000	0.000	0.000	0.000
69	H	67	ALA	0	0.019	0.017	22.844	-0.002	-0.002	0.000	0.000	0.000	0.000
70	H	68	ILE	0	-0.013	0.004	15.035	0.006	0.006	0.000	0.000	0.000	0.000
71	H	69	SER	0	0.014	0.000	17.797	0.031	0.031	0.000	0.000	0.000	0.000
72	H	70	LYS	1	0.904	0.952	12.488	-0.233	-0.233	0.000	0.000	0.000	0.000
73	H	71	THR	0	-0.006	0.000	15.745	0.034	0.034	0.000	0.000	0.000	0.000
74	H	72	SER	0	0.048	0.019	13.751	0.070	0.070	0.000	0.000	0.000	0.000
75	H	73	SER	0	0.001	0.005	12.261	-0.068	-0.068	0.000	0.000	0.000	0.000
76	H	74	THR	0	0.008	-0.007	8.067	0.057	0.057	0.000	0.000	0.000	0.000
77	H	75	THR	0	-0.031	0.001	10.001	-0.007	-0.007	0.000	0.000	0.000	0.000
78	H	76	VAL	0	-0.002	0.013	11.425	-0.010	-0.010	0.000	0.000	0.000	0.000
79	H	77	THR	0	-0.026	-0.016	13.665	-0.022	-0.022	0.000	0.000	0.000	0.000
80	H	78	LEU	0	0.004	0.001	16.813	-0.024	-0.024	0.000	0.000	0.000	0.000
81	H	79	GLN	0	-0.009	-0.004	18.971	0.007	0.007	0.000	0.000	0.000	0.000
82	H	80	MET	0	-0.015	-0.006	22.399	-0.026	-0.026	0.000	0.000	0.000	0.000
83	H	81	THR	0	0.033	0.021	24.977	0.019	0.019	0.000	0.000	0.000	0.000
84	H	81	SER	0	0.018	-0.006	28.767	-0.011	-0.011	0.000	0.000	0.000	0.000
85	H	81	LEU	0	-0.023	0.007	26.402	-0.012	-0.012	0.000	0.000	0.000	0.000
86	H	82	THR	0	0.054	0.012	30.300	0.017	0.017	0.000	0.000	0.000	0.000
87	H	83	ALA	0	0.027	0.009	30.366	-0.011	-0.011	0.000	0.000	0.000	0.000
88	H	84	ALA	0	-0.020	-0.017	30.454	-0.012	-0.012	0.000	0.000	0.000	0.000
89	H	85	ASP	-1	-0.755	-0.842	26.478	-0.211	-0.211	0.000	0.000	0.000	0.000
90	H	86	THR	0	-0.034	0.005	25.675	-0.005	-0.005	0.000	0.000	0.000	0.000
91	H	87	ALA	0	-0.022	-0.018	22.815	-0.011	-0.011	0.000	0.000	0.000	0.000
92	H	88	THR	0	0.016	0.024	18.092	0.042	0.042	0.000	0.000	0.000	0.000
93	H	89	TYR	0	-0.052	-0.058	17.941	-0.030	-0.030	0.000	0.000	0.000	0.000
94	H	90	PHE	0	0.016	0.004	13.484	0.035	0.035	0.000	0.000	0.000	0.000
95	H	92	ALA	0	0.009	-0.002	9.273	-0.179	-0.179	0.000	0.000	0.000	0.000
96	H	93	ARG	1	0.943	0.974	2.917	1.685	2.676	0.134	-0.345	-0.780	-0.002
97	H	94	GLY	0	0.036	0.018	7.987	-0.448	-0.448	0.000	0.000	0.000	0.000
98	H	95	ASP	-1	-0.821	-0.898	7.510	-2.217	-2.217	0.000	0.000	0.000	0.000
99	H	96	THR	0	-0.030	-0.015	9.804	0.154	0.154	0.000	0.000	0.000	0.000
100	H	97	TYR	0	0.021	0.013	13.262	-0.099	-0.099	0.000	0.000	0.000	0.000
101	H	98	GLY	0	0.024	0.025	15.502	-0.034	-0.034	0.000	0.000	0.000	0.000
102	H	99	TYR	0	-0.053	-0.044	16.267	0.088	0.088	0.000	0.000	0.000	0.000
103	H	99	GLY	0	-0.037	-0.011	17.493	0.030	0.030	0.000	0.000	0.000	0.000
104	H	99	ASP	-1	-0.910	-0.948	15.141	-0.659	-0.659	0.000	0.000	0.000	0.000
105	H	99	THR	0	-0.040	-0.028	11.145	-0.136	-0.136	0.000	0.000	0.000	0.000
106	H	99	VAL	0	-0.023	-0.019	7.758	0.020	0.020	0.000	0.000	0.000	0.000
107	H	99	TYR	0	-0.042	-0.006	10.409	-0.087	-0.087	0.000	0.000	0.000	0.000
108	H	99	ALA	0	-0.003	-0.024	11.525	0.178	0.178	0.000	0.000	0.000	0.000
109	H	99	LEU	0	-0.021	-0.011	10.089	-0.195	-0.195	0.000	0.000	0.000	0.000
110	H	100	ASN	0	0.025	0.016	5.299	0.402	0.402	0.000	0.000	0.000	0.000
111	H	101	LEU	0	-0.036	-0.006	2.629	-1.576	-0.636	0.929	-0.394	-1.475	-0.002
112	H	102	TRP	0	0.009	-0.019	6.051	0.887	0.887	0.000	0.000	0.000	0.000
113	H	103	GLY	0	0.017	0.026	8.343	-0.192	-0.192	0.000	0.000	0.000	0.000
114	H	104	PRO	0	-0.032	-0.019	10.102	-0.016	-0.016	0.000	0.000	0.000	0.000
115	H	105	GLY	0	0.016	0.007	13.288	0.048	0.048	0.000	0.000	0.000	0.000
116	H	106	THR	0	-0.043	-0.016	15.448	0.090	0.090	0.000	0.000	0.000	0.000
117	H	107	LEU	0	-0.016	-0.007	18.117	-0.019	-0.019	0.000	0.000	0.000	0.000
118	H	108	VAL	0	-0.006	0.006	21.730	0.038	0.038	0.000	0.000	0.000	0.000
119	H	109	THR	0	-0.036	-0.028	24.141	-0.016	-0.016	0.000	0.000	0.000	0.000
120	H	110	VAL	0	0.001	0.013	27.822	0.019	0.019	0.000	0.000	0.000	0.000
121	H	111	SER	0	-0.017	-0.024	30.359	-0.003	-0.003	0.000	0.000	0.000	0.000
122	H	112	SER	0	0.041	0.008	33.748	0.005	0.005	0.000	0.000	0.000	0.000
123	H	113	GLY	0	-0.024	-0.003	36.429	0.009	0.009	0.000	0.000	0.000	0.000
124	H	114	GLN	0	0.044	0.010	35.421	-0.006	-0.006	0.000	0.000	0.000	0.000
125	H	115	PRO	0	-0.005	-0.005	32.263	-0.005	-0.005	0.000	0.000	0.000	0.000
126	H	116	LYS	1	0.868	0.932	34.260	0.061	0.061	0.000	0.000	0.000	0.000
127	H	117	ALA	0	0.059	0.029	34.533	-0.008	-0.008	0.000	0.000	0.000	0.000
128	H	118	PRO	0	-0.048	-0.005	33.140	-0.002	-0.002	0.000	0.000	0.000	0.000
129	H	119	SER	0	-0.031	-0.015	36.216	0.009	0.009	0.000	0.000	0.000	0.000
130	H	120	VAL	0	0.010	-0.004	35.646	-0.007	-0.007	0.000	0.000	0.000	0.000
131	H	121	PHE	0	-0.044	-0.029	38.561	0.006	0.006	0.000	0.000	0.000	0.000
132	H	122	PRO	0	0.050	0.030	39.938	-0.006	-0.006	0.000	0.000	0.000	0.000
133	H	123	LEU	0	-0.065	-0.027	38.517	-0.002	-0.002	0.000	0.000	0.000	0.000
134	H	124	ALA	0	0.041	0.017	41.502	0.000	0.000	0.000	0.000	0.000	0.000
135	H	125	PRO	0	0.003	0.004	43.726	-0.002	-0.002	0.000	0.000	0.000	0.000
136	H	126	CYM	-1	-0.853	-0.903	46.461	-0.041	-0.041	0.000	0.000	0.000	0.000
137	H	127	CYS	0	-0.015	-0.016	50.098	0.002	0.002	0.000	0.000	0.000	0.000
138	H	128	GLY	0	-0.043	-0.041	52.431	0.002	0.002	0.000	0.000	0.000	0.000
139	H	129	ASP	-1	-0.958	-0.968	48.724	-0.052	-0.052	0.000	0.000	0.000	0.000
140	H	130	THR	0	-0.040	-0.015	52.138	0.004	0.004	0.000	0.000	0.000	0.000
141	H	131	PRO	0	-0.002	0.000	49.504	-0.002	-0.002	0.000	0.000	0.000	0.000
142	H	132	SER	0	0.046	0.022	45.804	0.000	0.000	0.000	0.000	0.000	0.000
143	H	133	SER	0	-0.021	-0.016	44.733	0.002	0.002	0.000	0.000	0.000	0.000
144	H	134	THR	0	-0.052	-0.017	40.806	0.001	0.001	0.000	0.000	0.000	0.000
145	H	135	VAL	0	0.067	0.036	41.348	-0.001	-0.001	0.000	0.000	0.000	0.000
146	H	136	THR	0	-0.040	-0.023	37.600	-0.005	-0.005	0.000	0.000	0.000	0.000
147	H	137	LEU	0	0.008	0.018	38.533	0.002	0.002	0.000	0.000	0.000	0.000
148	H	138	GLY	0	0.039	-0.008	36.755	-0.008	-0.008	0.000	0.000	0.000	0.000
149	H	139	CYS	0	-0.112	-0.019	33.465	0.010	0.010	0.000	0.000	0.000	0.000
150	H	140	LEU	0	-0.013	0.004	36.059	-0.011	-0.011	0.000	0.000	0.000	0.000
151	H	141	VAL	0	0.019	0.011	32.716	0.010	0.010	0.000	0.000	0.000	0.000
152	H	142	LYS	1	1.001	0.986	35.669	0.057	0.057	0.000	0.000	0.000	0.000
153	H	143	GLY	0	0.003	0.002	37.622	0.009	0.009	0.000	0.000	0.000	0.000
154	H	144	TYR	0	0.018	-0.001	29.921	0.012	0.012	0.000	0.000	0.000	0.000
155	H	145	LEU	0	-0.010	0.010	32.561	-0.014	-0.014	0.000	0.000	0.000	0.000
156	H	146	PRO	0	0.002	-0.002	28.270	0.016	0.016	0.000	0.000	0.000	0.000
157	H	147	GLU	-1	-0.733	-0.812	26.426	-0.164	-0.164	0.000	0.000	0.000	0.000
158	H	148	PRO	0	0.008	0.002	23.091	0.003	0.003	0.000	0.000	0.000	0.000
159	H	149	VAL	0	0.006	-0.014	26.197	0.023	0.023	0.000	0.000	0.000	0.000
160	H	150	THR	0	-0.045	-0.015	23.491	-0.011	-0.011	0.000	0.000	0.000	0.000
161	H	151	VAL	0	0.018	-0.007	26.484	0.013	0.013	0.000	0.000	0.000	0.000
162	H	152	THR	0	-0.016	-0.005	25.919	-0.009	-0.009	0.000	0.000	0.000	0.000
163	H	153	TRP	0	0.030	0.011	28.605	0.007	0.007	0.000	0.000	0.000	0.000
164	H	154	ASN	0	0.027	-0.003	30.822	0.002	0.002	0.000	0.000	0.000	0.000
165	H	155	SER	0	-0.026	-0.024	29.621	0.005	0.005	0.000	0.000	0.000	0.000
166	H	156	GLY	0	-0.003	0.003	26.763	0.012	0.012	0.000	0.000	0.000	0.000
167	H	157	THR	0	-0.041	-0.009	27.366	0.003	0.003	0.000	0.000	0.000	0.000
168	H	158	LEU	0	-0.038	-0.012	30.032	-0.004	-0.004	0.000	0.000	0.000	0.000
169	H	159	THR	0	0.017	0.003	25.033	-0.008	-0.008	0.000	0.000	0.000	0.000
170	H	160	ASN	0	0.021	0.007	27.657	-0.032	-0.032	0.000	0.000	0.000	0.000
171	H	161	GLY	0	0.051	0.025	29.267	0.008	0.008	0.000	0.000	0.000	0.000
172	H	162	VAL	0	0.010	0.012	28.501	0.007	0.007	0.000	0.000	0.000	0.000
173	H	163	ARG	1	0.864	0.937	29.235	0.101	0.101	0.000	0.000	0.000	0.000
174	H	164	THR	0	0.031	0.018	27.752	0.020	0.020	0.000	0.000	0.000	0.000
175	H	165	PHE	0	-0.032	-0.003	28.692	-0.021	-0.021	0.000	0.000	0.000	0.000
176	H	166	PRO	0	0.028	0.005	28.078	0.007	0.007	0.000	0.000	0.000	0.000
177	H	167	SER	0	-0.041	-0.046	29.497	0.013	0.013	0.000	0.000	0.000	0.000
178	H	168	VAL	0	0.017	0.009	31.538	-0.011	-0.011	0.000	0.000	0.000	0.000
179	H	169	ARG	1	0.863	0.934	32.278	0.160	0.160	0.000	0.000	0.000	0.000
180	H	170	GLN	0	0.005	-0.003	35.157	0.004	0.004	0.000	0.000	0.000	0.000
181	H	171	SER	0	0.043	0.015	38.301	-0.002	-0.002	0.000	0.000	0.000	0.000
182	H	172	SER	0	0.004	0.000	40.368	-0.002	-0.002	0.000	0.000	0.000	0.000
183	H	173	GLY	0	0.002	0.007	36.486	0.004	0.004	0.000	0.000	0.000	0.000
184	H	174	LEU	0	-0.068	-0.024	35.185	-0.004	-0.004	0.000	0.000	0.000	0.000
185	H	175	TYR	0	0.041	0.016	29.986	-0.005	-0.005	0.000	0.000	0.000	0.000
186	H	176	SER	0	-0.025	-0.021	34.730	0.017	0.017	0.000	0.000	0.000	0.000
187	H	177	LEU	0	0.014	0.021	29.610	-0.011	-0.011	0.000	0.000	0.000	0.000
188	H	178	SER	0	0.020	0.012	33.726	0.012	0.012	0.000	0.000	0.000	0.000
189	H	179	SER	0	0.003	-0.010	30.687	-0.009	-0.009	0.000	0.000	0.000	0.000
190	H	180	VAL	0	0.031	0.011	33.198	0.010	0.010	0.000	0.000	0.000	0.000
191	H	181	VAL	0	0.010	-0.002	32.805	-0.009	-0.009	0.000	0.000	0.000	0.000
192	H	182	SER	0	-0.057	-0.018	34.612	0.007	0.007	0.000	0.000	0.000	0.000
193	H	183	VAL	0	0.025	0.009	35.618	0.001	0.001	0.000	0.000	0.000	0.000
194	H	184	THR	0	0.007	-0.004	37.899	-0.002	-0.002	0.000	0.000	0.000	0.000
195	H	185	SER	0	-0.006	-0.013	40.454	0.003	0.003	0.000	0.000	0.000	0.000
196	H	186	SER	0	0.006	0.005	41.089	0.002	0.002	0.000	0.000	0.000	0.000
197	H	187	SER	0	0.020	0.002	43.867	-0.001	-0.001	0.000	0.000	0.000	0.000
198	H	188	GLN	0	-0.054	-0.019	38.139	0.001	0.001	0.000	0.000	0.000	0.000
199	H	189	PRO	0	0.039	0.029	39.869	-0.005	-0.005	0.000	0.000	0.000	0.000
200	H	190	VAL	0	0.040	0.026	36.253	0.002	0.002	0.000	0.000	0.000	0.000
201	H	191	THR	0	0.023	0.015	35.642	-0.002	-0.002	0.000	0.000	0.000	0.000
202	H	193	ASN	0	0.041	0.000	30.294	0.002	0.002	0.000	0.000	0.000	0.000
203	H	194	VAL	0	-0.013	-0.006	30.390	-0.010	-0.010	0.000	0.000	0.000	0.000
204	H	195	ALA	0	0.016	0.005	27.357	0.012	0.012	0.000	0.000	0.000	0.000
205	H	196	HIS	0	-0.004	0.003	28.729	-0.006	-0.006	0.000	0.000	0.000	0.000
206	H	197	PRO	0	0.045	0.018	24.749	0.011	0.011	0.000	0.000	0.000	0.000
207	H	198	ALA	0	-0.005	0.008	27.248	0.013	0.013	0.000	0.000	0.000	0.000
208	H	199	THR	0	-0.044	-0.044	28.857	0.007	0.007	0.000	0.000	0.000	0.000
209	H	200	ASN	0	-0.040	-0.018	29.747	0.011	0.011	0.000	0.000	0.000	0.000
210	H	201	THR	0	-0.009	-0.002	30.747	0.006	0.006	0.000	0.000	0.000	0.000
211	H	202	LYS	1	0.964	0.962	28.652	-0.064	-0.064	0.000	0.000	0.000	0.000
212	H	203	VAL	0	-0.023	0.003	32.669	0.005	0.005	0.000	0.000	0.000	0.000
213	H	204	ASP	-1	-0.816	-0.884	34.073	0.013	0.013	0.000	0.000	0.000	0.000
214	H	205	LYS	1	0.902	0.931	36.281	0.017	0.017	0.000	0.000	0.000	0.000
215	H	206	THR	0	-0.016	-0.012	38.186	-0.002	-0.002	0.000	0.000	0.000	0.000
216	H	207	VAL	0	-0.053	-0.033	38.860	-0.001	-0.001	0.000	0.000	0.000	0.000
217	H	208	ALA	0	-0.004	0.004	41.532	0.001	0.001	0.000	0.000	0.000	0.000
218	H	209	PRO	0	0.009	-0.015	44.797	-0.004	-0.004	0.000	0.000	0.000	0.000
219	H	210	SER	0	-0.022	0.005	45.756	-0.002	-0.002	0.000	0.000	0.000	0.000
220	H	211	THR	0	0.043	0.026	48.605	0.001	0.001	0.000	0.000	0.000	0.000

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