FMO DATABASE

FMODB ID: 3948L

Calculation Name: 5CGY-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CGY

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	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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2280486.318763
FMO2-HF: Nuclear repulsion	2194948.715962
FMO2-HF: Total energy	-85537.602801
FMO2-MP2: Total energy	-85787.741205

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.
5.858	8.187	8.673617379884E-19	-0.785	-1.546	0.003

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 : 0.006 / q_NPA : -0.007

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	GLN	0	-0.020	-0.010	3.666	-1.176	0.434	-0.011	-0.566	-1.034	0.003
4	H	4	LEU	0	0.004	-0.005	5.475	0.683	0.683	0.000	0.000	0.000	0.000
5	H	5	VAL	0	-0.008	-0.008	8.825	0.096	0.096	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.015	-0.015	11.193	0.150	0.150	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.005	0.019	14.845	-0.008	-0.008	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.014	0.002	17.971	0.016	0.016	0.000	0.000	0.000	0.000
9	H	9	SER	0	-0.014	-0.014	20.390	0.013	0.013	0.000	0.000	0.000	0.000
10	H	10	GLU	-1	-0.782	-0.871	23.244	-0.379	-0.379	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.031	-0.002	26.238	0.020	0.020	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.802	0.882	28.275	0.350	0.350	0.000	0.000	0.000	0.000
13	H	13	LYS	1	1.002	1.005	32.201	0.221	0.221	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.031	0.012	35.109	-0.006	-0.006	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.031	-0.013	36.506	0.007	0.007	0.000	0.000	0.000	0.000
16	H	16	ALA	0	-0.030	-0.005	33.951	0.002	0.002	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.005	-0.007	31.132	0.002	0.002	0.000	0.000	0.000	0.000
18	H	18	VAL	0	-0.018	-0.010	25.829	-0.005	-0.005	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.897	0.949	23.615	0.381	0.381	0.000	0.000	0.000	0.000
20	H	20	VAL	0	0.004	0.019	20.569	-0.020	-0.020	0.000	0.000	0.000	0.000
21	H	21	SER	0	0.015	-0.009	17.818	-0.003	-0.003	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.048	0.000	13.727	-0.057	-0.057	0.000	0.000	0.000	0.000
23	H	23	LYS	1	0.865	0.942	10.272	1.644	1.644	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.047	0.029	9.500	-0.338	-0.338	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.055	-0.037	6.020	-0.391	-0.391	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.063	0.027	3.517	-1.373	-1.187	0.007	-0.125	-0.069	0.000
27	H	27	TYR	0	0.008	0.013	3.907	3.418	3.834	0.005	-0.092	-0.329	0.000
28	H	28	SER	0	-0.002	-0.009	6.642	-0.667	-0.667	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.055	0.019	10.416	0.042	0.042	0.000	0.000	0.000	0.000
30	H	30	THR	0	0.032	0.000	12.097	0.028	0.028	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.033	0.001	12.979	0.042	0.042	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.018	-0.018	10.965	0.121	0.121	0.000	0.000	0.000	0.000
33	H	33	SER	0	-0.012	0.030	13.848	-0.117	-0.117	0.000	0.000	0.000	0.000
34	H	34	ILE	0	-0.054	-0.014	13.034	-0.046	-0.046	0.000	0.000	0.000	0.000
35	H	35	ASN	0	0.013	0.003	15.566	0.075	0.075	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.019	-0.001	16.972	-0.113	-0.113	0.000	0.000	0.000	0.000
37	H	37	VAL	0	0.010	0.003	18.672	0.060	0.060	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.819	0.907	20.519	0.160	0.160	0.000	0.000	0.000	0.000
39	H	39	GLN	0	-0.007	-0.006	22.491	0.008	0.008	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.033	0.026	24.378	-0.023	-0.023	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.011	-0.016	27.702	0.007	0.007	0.000	0.000	0.000	0.000
42	H	42	GLY	0	-0.026	0.003	28.902	0.013	0.013	0.000	0.000	0.000	0.000
43	H	43	GLN	0	-0.027	-0.004	28.806	0.024	0.024	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.028	0.023	26.143	-0.014	-0.014	0.000	0.000	0.000	0.000
45	H	45	PRO	0	-0.024	-0.033	21.746	-0.003	-0.003	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.808	-0.885	24.123	-0.165	-0.165	0.000	0.000	0.000	0.000
47	H	47	TRP	0	0.004	-0.005	20.067	-0.025	-0.025	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.039	-0.015	22.865	-0.002	-0.002	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.030	0.011	22.696	0.015	0.015	0.000	0.000	0.000	0.000
50	H	50	TRP	0	-0.053	-0.009	19.404	-0.027	-0.027	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.035	-0.021	19.039	0.004	0.004	0.000	0.000	0.000	0.000
52	H	52	ASP	-1	-0.735	-0.845	18.986	-0.024	-0.024	0.000	0.000	0.000	0.000
53	H	53	THR	0	-0.061	-0.034	15.533	0.000	0.000	0.000	0.000	0.000	0.000
54	H	54	ASN	0	-0.061	-0.032	18.550	-0.041	-0.041	0.000	0.000	0.000	0.000
55	H	55	THR	0	-0.056	-0.065	20.308	-0.024	-0.024	0.000	0.000	0.000	0.000
56	H	56	GLY	0	0.006	0.011	22.323	-0.012	-0.012	0.000	0.000	0.000	0.000
57	H	57	ASN	0	-0.038	-0.024	23.461	-0.026	-0.026	0.000	0.000	0.000	0.000
58	H	58	PRO	0	-0.018	-0.002	23.936	0.002	0.002	0.000	0.000	0.000	0.000
59	H	59	THR	0	-0.003	0.000	24.397	0.026	0.026	0.000	0.000	0.000	0.000
60	H	60	TYR	0	0.004	-0.002	24.989	-0.024	-0.024	0.000	0.000	0.000	0.000
61	H	61	ALA	0	0.025	0.010	26.566	0.020	0.020	0.000	0.000	0.000	0.000
62	H	62	GLN	0	-0.032	-0.037	28.239	-0.001	-0.001	0.000	0.000	0.000	0.000
63	H	63	ASP	-1	-0.871	-0.927	30.876	-0.103	-0.103	0.000	0.000	0.000	0.000
64	H	64	PHE	0	-0.049	-0.031	27.657	-0.015	-0.015	0.000	0.000	0.000	0.000
65	H	65	ALA	0	-0.002	0.008	30.098	-0.014	-0.014	0.000	0.000	0.000	0.000
66	H	66	GLY	0	0.019	0.002	31.666	0.010	0.010	0.000	0.000	0.000	0.000
67	H	67	ARG	1	0.728	0.835	32.764	0.183	0.183	0.000	0.000	0.000	0.000
68	H	68	PHE	0	0.001	0.001	27.175	-0.018	-0.018	0.000	0.000	0.000	0.000
69	H	69	VAL	0	0.005	0.007	27.056	0.015	0.015	0.000	0.000	0.000	0.000
70	H	70	PHE	0	0.010	0.009	22.265	-0.041	-0.041	0.000	0.000	0.000	0.000
71	H	71	SER	0	-0.021	-0.017	22.545	0.022	0.022	0.000	0.000	0.000	0.000
72	H	72	LEU	0	0.018	0.001	18.061	-0.050	-0.050	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.825	-0.880	19.279	-0.457	-0.457	0.000	0.000	0.000	0.000
74	H	74	THR	0	0.013	-0.008	17.183	-0.095	-0.095	0.000	0.000	0.000	0.000
75	H	75	SER	0	-0.048	-0.026	16.553	-0.056	-0.056	0.000	0.000	0.000	0.000
76	H	76	VAL	0	0.013	0.008	15.360	-0.067	-0.067	0.000	0.000	0.000	0.000
77	H	77	THR	0	-0.040	-0.017	11.260	-0.196	-0.196	0.000	0.000	0.000	0.000
78	H	78	THR	0	-0.013	-0.003	13.256	-0.222	-0.222	0.000	0.000	0.000	0.000
79	H	79	ALA	0	0.009	0.014	15.791	0.132	0.132	0.000	0.000	0.000	0.000
80	H	80	TYR	0	-0.027	-0.042	17.681	-0.082	-0.082	0.000	0.000	0.000	0.000
81	H	81	LEU	0	0.022	0.024	20.560	0.049	0.049	0.000	0.000	0.000	0.000
82	H	82	GLN	0	-0.024	-0.010	22.844	-0.033	-0.033	0.000	0.000	0.000	0.000
83	H	83	ILE	0	0.033	0.031	26.044	0.024	0.024	0.000	0.000	0.000	0.000
84	H	84	SER	0	0.020	0.000	29.097	-0.007	-0.007	0.000	0.000	0.000	0.000
85	H	85	SER	0	-0.027	-0.018	32.739	0.009	0.009	0.000	0.000	0.000	0.000
86	H	86	LEU	0	0.002	0.012	29.655	0.011	0.011	0.000	0.000	0.000	0.000
87	H	87	LYS	1	0.925	0.950	33.714	0.173	0.173	0.000	0.000	0.000	0.000
88	H	88	ALA	0	0.068	0.019	33.748	-0.011	-0.011	0.000	0.000	0.000	0.000
89	H	89	GLY	0	0.004	-0.009	33.381	-0.009	-0.009	0.000	0.000	0.000	0.000
90	H	90	ASP	-1	-0.755	-0.833	30.006	-0.206	-0.206	0.000	0.000	0.000	0.000
91	H	91	THR	0	-0.011	0.015	28.645	-0.027	-0.027	0.000	0.000	0.000	0.000
92	H	92	ALA	0	-0.011	0.000	25.540	0.019	0.019	0.000	0.000	0.000	0.000
93	H	93	VAL	0	-0.009	0.018	20.003	-0.025	-0.025	0.000	0.000	0.000	0.000
94	H	94	TYR	0	-0.010	-0.043	21.081	0.041	0.041	0.000	0.000	0.000	0.000
95	H	95	TYR	0	0.035	0.030	16.030	-0.073	-0.073	0.000	0.000	0.000	0.000
96	H	97	ALA	0	0.040	0.010	12.781	-0.093	-0.093	0.000	0.000	0.000	0.000
97	H	98	THR	0	0.010	-0.006	9.038	0.079	0.079	0.000	0.000	0.000	0.000
98	H	99	TYR	0	0.011	-0.020	10.300	-0.015	-0.015	0.000	0.000	0.000	0.000
99	H	100	TYR	0	0.026	0.000	5.775	-0.064	-0.064	0.000	0.000	0.000	0.000
100	H	101	VAL	0	-0.006	-0.011	5.835	0.116	0.116	0.000	0.000	0.000	0.000
101	H	102	ASP	-1	-0.927	-0.956	5.170	4.504	4.621	-0.001	-0.002	-0.114	0.000
102	H	103	LEU	0	-0.075	-0.037	8.369	-0.246	-0.246	0.000	0.000	0.000	0.000
103	H	104	TRP	0	-0.057	-0.035	11.124	-0.241	-0.241	0.000	0.000	0.000	0.000
104	H	105	GLY	0	-0.033	-0.015	13.127	-0.092	-0.092	0.000	0.000	0.000	0.000
105	H	106	SER	0	0.010	0.002	12.702	0.133	0.133	0.000	0.000	0.000	0.000
106	H	107	TYR	0	0.047	0.027	14.267	-0.053	-0.053	0.000	0.000	0.000	0.000
107	H	108	ARG	1	0.831	0.931	14.897	-0.417	-0.417	0.000	0.000	0.000	0.000
108	H	109	GLN	0	0.051	0.023	15.913	-0.070	-0.070	0.000	0.000	0.000	0.000
109	H	110	ASP	-1	-0.797	-0.878	18.024	0.161	0.161	0.000	0.000	0.000	0.000
110	H	111	TYR	0	0.025	0.002	18.443	-0.024	-0.024	0.000	0.000	0.000	0.000
111	H	112	TYR	0	-0.010	-0.007	16.917	-0.030	-0.030	0.000	0.000	0.000	0.000
112	H	113	GLY	0	0.001	0.022	13.791	0.041	0.041	0.000	0.000	0.000	0.000
113	H	114	MET	0	-0.049	-0.053	14.404	-0.131	-0.131	0.000	0.000	0.000	0.000
114	H	115	ASP	-1	-0.789	-0.861	10.205	0.338	0.338	0.000	0.000	0.000	0.000
115	H	116	VAL	0	-0.041	-0.020	6.543	-0.064	-0.064	0.000	0.000	0.000	0.000
116	H	117	TRP	0	-0.012	-0.016	9.847	-0.037	-0.037	0.000	0.000	0.000	0.000
117	H	118	GLY	0	0.000	0.001	10.738	-0.201	-0.201	0.000	0.000	0.000	0.000
118	H	119	HIS	0	-0.013	-0.023	10.058	0.302	0.302	0.000	0.000	0.000	0.000
119	H	120	GLY	0	-0.002	0.011	14.083	0.113	0.113	0.000	0.000	0.000	0.000
120	H	121	THR	0	-0.055	-0.034	17.255	-0.048	-0.048	0.000	0.000	0.000	0.000
121	H	122	LEU	0	-0.011	-0.001	19.949	0.054	0.054	0.000	0.000	0.000	0.000
122	H	123	VAL	0	0.006	0.008	23.391	-0.008	-0.008	0.000	0.000	0.000	0.000
123	H	124	THR	0	-0.003	-0.011	26.246	0.029	0.029	0.000	0.000	0.000	0.000
124	H	125	VAL	0	-0.031	-0.019	29.639	-0.001	-0.001	0.000	0.000	0.000	0.000
125	H	126	SER	0	0.023	0.007	32.751	0.017	0.017	0.000	0.000	0.000	0.000
126	H	127	SER	0	-0.017	-0.023	35.337	-0.004	-0.004	0.000	0.000	0.000	0.000
127	H	128	ALA	0	-0.031	0.006	37.016	0.010	0.010	0.000	0.000	0.000	0.000
128	H	129	SER	0	-0.024	-0.016	37.615	-0.008	-0.008	0.000	0.000	0.000	0.000
129	H	130	THR	0	-0.023	-0.026	38.810	0.002	0.002	0.000	0.000	0.000	0.000
130	H	131	LYS	1	0.868	0.933	40.105	0.146	0.146	0.000	0.000	0.000	0.000
131	H	132	GLY	0	0.054	0.034	42.123	-0.005	-0.005	0.000	0.000	0.000	0.000
132	H	133	PRO	0	-0.053	-0.014	43.255	0.003	0.003	0.000	0.000	0.000	0.000
133	H	134	SER	0	-0.021	-0.009	45.231	0.004	0.004	0.000	0.000	0.000	0.000
134	H	135	VAL	0	0.020	0.011	47.416	-0.002	-0.002	0.000	0.000	0.000	0.000
135	H	136	PHE	0	-0.009	-0.008	49.205	0.005	0.005	0.000	0.000	0.000	0.000
136	H	137	PRO	0	0.029	0.020	50.549	-0.003	-0.003	0.000	0.000	0.000	0.000
137	H	138	LEU	0	-0.020	0.000	47.240	0.001	0.001	0.000	0.000	0.000	0.000
138	H	139	ALA	0	0.050	0.020	51.875	0.001	0.001	0.000	0.000	0.000	0.000
139	H	140	PRO	0	0.019	0.031	54.457	0.000	0.000	0.000	0.000	0.000	0.000
140	H	141	SER	0	0.009	-0.006	53.612	0.002	0.002	0.000	0.000	0.000	0.000
141	H	142	SER	0	0.021	-0.003	54.658	0.000	0.000	0.000	0.000	0.000	0.000
142	H	143	LYS	1	0.899	0.948	57.170	0.038	0.038	0.000	0.000	0.000	0.000
143	H	144	SER	0	0.052	0.035	60.689	0.001	0.001	0.000	0.000	0.000	0.000
144	H	145	THR	0	-0.062	-0.044	62.498	0.002	0.002	0.000	0.000	0.000	0.000
145	H	146	SER	0	0.069	0.058	61.363	0.001	0.001	0.000	0.000	0.000	0.000
146	H	147	GLY	0	0.045	0.010	61.166	-0.001	-0.001	0.000	0.000	0.000	0.000
147	H	148	GLY	0	0.008	0.016	57.611	-0.001	-0.001	0.000	0.000	0.000	0.000
148	H	149	THR	0	0.011	0.010	53.079	0.000	0.000	0.000	0.000	0.000	0.000
149	H	150	ALA	0	-0.048	-0.031	53.888	0.001	0.001	0.000	0.000	0.000	0.000
150	H	151	ALA	0	0.016	0.018	49.639	-0.001	-0.001	0.000	0.000	0.000	0.000
151	H	152	LEU	0	0.000	0.014	51.464	0.001	0.001	0.000	0.000	0.000	0.000
152	H	153	GLY	0	0.044	0.005	48.851	-0.003	-0.003	0.000	0.000	0.000	0.000
153	H	154	CYS	0	-0.085	-0.003	47.854	0.002	0.002	0.000	0.000	0.000	0.000
154	H	155	LEU	0	0.022	0.023	44.907	-0.004	-0.004	0.000	0.000	0.000	0.000
155	H	156	VAL	0	-0.018	-0.015	43.186	0.002	0.002	0.000	0.000	0.000	0.000
156	H	157	LYS	1	0.904	0.923	43.220	0.114	0.114	0.000	0.000	0.000	0.000
157	H	158	ASP	-1	-0.823	-0.894	42.359	-0.130	-0.130	0.000	0.000	0.000	0.000
158	H	159	TYR	0	0.008	-0.021	37.395	0.008	0.008	0.000	0.000	0.000	0.000
159	H	160	PHE	0	0.043	0.046	33.780	-0.008	-0.008	0.000	0.000	0.000	0.000
160	H	161	PRO	0	0.012	0.010	33.884	0.009	0.009	0.000	0.000	0.000	0.000
161	H	162	GLU	-1	-0.751	-0.861	32.847	-0.192	-0.192	0.000	0.000	0.000	0.000
162	H	163	PRO	0	-0.033	-0.015	34.027	-0.009	-0.009	0.000	0.000	0.000	0.000
163	H	164	VAL	0	0.004	-0.006	35.890	0.006	0.006	0.000	0.000	0.000	0.000
164	H	165	THR	0	-0.033	-0.012	38.653	-0.003	-0.003	0.000	0.000	0.000	0.000
165	H	166	VAL	0	0.001	-0.025	40.747	0.004	0.004	0.000	0.000	0.000	0.000
166	H	167	SER	0	-0.034	-0.010	43.425	-0.002	-0.002	0.000	0.000	0.000	0.000
167	H	168	TRP	0	0.034	0.014	46.040	0.004	0.004	0.000	0.000	0.000	0.000
168	H	169	ASN	0	-0.011	-0.018	49.430	0.000	0.000	0.000	0.000	0.000	0.000
169	H	170	SER	0	-0.001	-0.011	50.360	0.003	0.003	0.000	0.000	0.000	0.000
170	H	171	GLY	0	-0.012	-0.004	47.593	-0.002	-0.002	0.000	0.000	0.000	0.000
171	H	172	ALA	0	-0.028	-0.003	48.443	0.001	0.001	0.000	0.000	0.000	0.000
172	H	173	LEU	0	-0.045	-0.009	50.192	0.003	0.003	0.000	0.000	0.000	0.000
173	H	174	THR	0	0.040	0.005	45.766	-0.003	-0.003	0.000	0.000	0.000	0.000
174	H	175	SER	0	0.000	-0.005	46.375	-0.001	-0.001	0.000	0.000	0.000	0.000
175	H	176	GLY	0	0.041	0.019	46.975	0.002	0.002	0.000	0.000	0.000	0.000
176	H	177	VAL	0	-0.044	-0.010	44.227	0.000	0.000	0.000	0.000	0.000	0.000
177	H	178	HIS	0	0.007	0.007	38.328	-0.004	-0.004	0.000	0.000	0.000	0.000
178	H	179	THR	0	0.026	0.011	39.555	0.005	0.005	0.000	0.000	0.000	0.000
179	H	180	PHE	0	-0.033	-0.009	38.506	-0.004	-0.004	0.000	0.000	0.000	0.000
180	H	181	PRO	0	0.018	-0.005	33.552	-0.003	-0.003	0.000	0.000	0.000	0.000
181	H	182	ALA	0	-0.005	0.001	35.505	0.008	0.008	0.000	0.000	0.000	0.000
182	H	183	VAL	0	-0.013	0.003	34.843	-0.007	-0.007	0.000	0.000	0.000	0.000
183	H	184	LEU	0	0.000	-0.001	31.474	-0.002	-0.002	0.000	0.000	0.000	0.000
184	H	185	GLN	0	-0.048	-0.033	35.242	0.009	0.009	0.000	0.000	0.000	0.000
185	H	186	SER	0	0.036	0.004	36.370	-0.009	-0.009	0.000	0.000	0.000	0.000
186	H	187	SER	0	0.001	-0.003	37.457	-0.007	-0.007	0.000	0.000	0.000	0.000
187	H	188	GLY	0	0.036	0.011	35.455	-0.005	-0.005	0.000	0.000	0.000	0.000
188	H	189	LEU	0	-0.092	-0.036	36.236	-0.007	-0.007	0.000	0.000	0.000	0.000
189	H	190	TYR	0	0.041	0.006	31.419	-0.003	-0.003	0.000	0.000	0.000	0.000
190	H	191	SER	0	-0.013	-0.001	38.228	0.011	0.011	0.000	0.000	0.000	0.000
191	H	192	LEU	0	0.016	0.043	38.500	-0.003	-0.003	0.000	0.000	0.000	0.000
192	H	193	SER	0	0.025	0.000	40.775	0.009	0.009	0.000	0.000	0.000	0.000
193	H	194	SER	0	-0.017	-0.006	42.235	-0.001	-0.001	0.000	0.000	0.000	0.000
194	H	195	VAL	0	0.025	-0.006	44.403	0.004	0.004	0.000	0.000	0.000	0.000
195	H	196	VAL	0	0.011	0.015	46.436	-0.002	-0.002	0.000	0.000	0.000	0.000
196	H	197	THR	0	-0.031	-0.016	47.789	0.003	0.003	0.000	0.000	0.000	0.000
197	H	198	VAL	0	0.006	-0.006	50.241	0.000	0.000	0.000	0.000	0.000	0.000
198	H	199	PRO	0	0.074	0.030	53.824	0.001	0.001	0.000	0.000	0.000	0.000
199	H	200	SER	0	-0.006	-0.022	57.025	-0.001	-0.001	0.000	0.000	0.000	0.000
200	H	201	SER	0	0.018	0.009	58.736	0.000	0.000	0.000	0.000	0.000	0.000
201	H	202	SER	0	-0.004	0.009	57.965	0.001	0.001	0.000	0.000	0.000	0.000
202	H	203	LEU	0	-0.035	-0.025	55.952	-0.002	-0.002	0.000	0.000	0.000	0.000
203	H	204	GLY	0	0.013	0.004	59.585	0.002	0.002	0.000	0.000	0.000	0.000
204	H	205	THR	0	-0.080	-0.041	61.737	0.001	0.001	0.000	0.000	0.000	0.000
205	H	206	GLN	0	0.045	0.035	58.411	0.001	0.001	0.000	0.000	0.000	0.000
206	H	207	THR	0	0.000	0.005	58.053	-0.001	-0.001	0.000	0.000	0.000	0.000
207	H	208	TYR	0	0.005	0.001	53.482	-0.002	-0.002	0.000	0.000	0.000	0.000
208	H	209	ILE	0	0.022	0.000	53.178	0.000	0.000	0.000	0.000	0.000	0.000
209	H	211	ASN	0	0.045	0.002	48.039	0.000	0.000	0.000	0.000	0.000	0.000
210	H	212	VAL	0	0.010	0.008	44.400	-0.005	-0.005	0.000	0.000	0.000	0.000
211	H	213	ASN	0	-0.033	-0.020	41.943	0.005	0.005	0.000	0.000	0.000	0.000
212	H	214	HIS	0	0.029	0.028	38.619	0.004	0.004	0.000	0.000	0.000	0.000
213	H	215	LYS	1	0.994	0.989	38.750	0.189	0.189	0.000	0.000	0.000	0.000
214	H	216	PRO	0	0.015	0.013	37.065	0.003	0.003	0.000	0.000	0.000	0.000
215	H	217	SER	0	-0.012	-0.032	39.672	0.003	0.003	0.000	0.000	0.000	0.000
216	H	218	ASN	0	-0.068	-0.027	43.111	0.005	0.005	0.000	0.000	0.000	0.000
217	H	219	THR	0	0.030	0.020	44.675	0.010	0.010	0.000	0.000	0.000	0.000
218	H	220	LYS	1	0.904	0.945	45.660	0.131	0.131	0.000	0.000	0.000	0.000
219	H	221	VAL	0	0.008	0.002	48.407	0.004	0.004	0.000	0.000	0.000	0.000
220	H	222	ASP	-1	-0.832	-0.887	49.840	-0.102	-0.102	0.000	0.000	0.000	0.000
221	H	223	LYS	1	0.868	0.915	52.060	0.094	0.094	0.000	0.000	0.000	0.000
222	H	224	ARG	1	0.864	0.912	53.598	0.067	0.067	0.000	0.000	0.000	0.000
223	H	225	VAL	0	-0.044	-0.022	52.364	0.000	0.000	0.000	0.000	0.000	0.000
224	H	226	GLU	-1	-0.809	-0.885	55.829	-0.063	-0.063	0.000	0.000	0.000	0.000
225	H	227	PRO	0	-0.012	-0.010	58.177	-0.002	-0.002	0.000	0.000	0.000	0.000
226	H	228	LYS	1	0.869	0.939	59.413	0.056	0.056	0.000	0.000	0.000	0.000

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