FMO DATABASE

FMODB ID: K9ZG3

Calculation Name: 4NNP-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NNP

Chain ID: H

ChEMBL ID:

UniProt ID: A0A0H3

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	225
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2287923.376626
FMO2-HF: Nuclear repulsion	2203116.560196
FMO2-HF: Total energy	-84806.81643
FMO2-MP2: Total energy	-85054.099841

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:3:GLN)

Summations of interaction energy for fragment #1(H:3: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.
-29.914	-23.25	14.997	-9.67	-11.988	-0.064

Interaction energy analysis for fragmet #1(H:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.006

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	5	VAL	0	0.009	0.000	2.669	-4.911	-0.753	0.598	-2.389	-2.367	-0.006
4	H	6	GLU	-1	-0.776	-0.885	5.359	-3.778	-3.732	-0.001	-0.002	-0.043	0.000
5	H	7	SER	0	-0.058	-0.034	8.463	0.477	0.477	0.000	0.000	0.000	0.000
6	H	8	GLY	0	0.049	0.015	11.808	-0.081	-0.081	0.000	0.000	0.000	0.000
7	H	9	GLY	0	-0.005	0.003	14.341	0.023	0.023	0.000	0.000	0.000	0.000
8	H	10	GLY	0	0.001	0.000	15.850	0.065	0.065	0.000	0.000	0.000	0.000
9	H	11	LEU	0	-0.048	-0.017	18.389	-0.011	-0.011	0.000	0.000	0.000	0.000
10	H	12	VAL	0	0.006	0.012	21.839	-0.006	-0.006	0.000	0.000	0.000	0.000
11	H	13	GLN	0	0.032	0.022	24.358	0.005	0.005	0.000	0.000	0.000	0.000
12	H	14	PRO	0	0.012	-0.016	27.427	-0.021	-0.021	0.000	0.000	0.000	0.000
13	H	15	GLY	0	-0.017	-0.004	27.956	0.017	0.017	0.000	0.000	0.000	0.000
14	H	16	GLY	0	-0.021	0.002	27.025	0.001	0.001	0.000	0.000	0.000	0.000
15	H	17	SER	0	-0.032	-0.045	24.778	-0.010	-0.010	0.000	0.000	0.000	0.000
16	H	18	LEU	0	-0.007	0.000	18.586	0.019	0.019	0.000	0.000	0.000	0.000
17	H	19	ARG	1	0.896	0.969	18.336	0.643	0.643	0.000	0.000	0.000	0.000
18	H	20	LEU	0	0.000	0.019	13.456	0.000	0.000	0.000	0.000	0.000	0.000
19	H	21	SER	0	-0.002	-0.013	12.983	0.063	0.063	0.000	0.000	0.000	0.000
20	H	22	CYS	0	-0.077	-0.031	7.747	0.278	0.278	0.000	0.000	0.000	0.000
21	H	23	ALA	0	0.024	0.020	8.235	0.308	0.308	0.000	0.000	0.000	0.000
22	H	24	ALA	0	0.037	0.019	5.191	-0.978	-0.978	0.000	0.000	0.000	0.000
23	H	25	SER	0	-0.031	-0.035	2.863	0.930	2.097	0.094	-0.516	-0.744	0.001
24	H	26	GLY	0	-0.018	-0.005	5.482	0.518	0.518	0.000	0.000	0.000	0.000
25	H	27	PHE	0	-0.033	-0.015	2.873	0.089	0.631	0.045	-0.145	-0.442	0.000
26	H	28	ASN	0	-0.002	-0.002	8.094	-0.424	-0.424	0.000	0.000	0.000	0.000
27	H	29	PHE	0	0.011	0.003	4.880	0.242	0.242	0.000	0.000	0.000	0.000
28	H	30	SER	0	0.029	0.018	9.919	-0.099	-0.099	0.000	0.000	0.000	0.000
29	H	31	SER	0	0.014	-0.001	10.127	-0.108	-0.108	0.000	0.000	0.000	0.000
30	H	32	SER	0	0.020	0.033	12.286	0.032	0.032	0.000	0.000	0.000	0.000
31	H	33	SER	0	-0.018	-0.021	13.654	0.023	0.023	0.000	0.000	0.000	0.000
32	H	34	ILE	0	-0.008	0.005	10.904	-0.170	-0.170	0.000	0.000	0.000	0.000
33	H	35	HIS	1	0.841	0.909	12.127	1.290	1.290	0.000	0.000	0.000	0.000
34	H	36	TRP	0	0.009	0.013	10.866	-0.347	-0.347	0.000	0.000	0.000	0.000
35	H	37	VAL	0	-0.012	-0.012	11.459	0.228	0.228	0.000	0.000	0.000	0.000
36	H	38	ARG	1	0.785	0.868	12.246	0.416	0.416	0.000	0.000	0.000	0.000
37	H	39	GLN	0	0.031	0.015	12.117	-0.065	-0.065	0.000	0.000	0.000	0.000
38	H	40	ALA	0	0.023	0.021	14.824	0.034	0.034	0.000	0.000	0.000	0.000
39	H	41	PRO	0	0.045	0.001	17.004	-0.002	-0.002	0.000	0.000	0.000	0.000
40	H	42	GLY	0	-0.009	0.002	17.500	0.025	0.025	0.000	0.000	0.000	0.000
41	H	43	LYS	1	0.914	0.968	18.312	0.274	0.274	0.000	0.000	0.000	0.000
42	H	44	GLY	0	0.040	0.020	16.936	-0.021	-0.021	0.000	0.000	0.000	0.000
43	H	45	LEU	0	-0.012	-0.005	11.958	-0.018	-0.018	0.000	0.000	0.000	0.000
44	H	46	GLU	-1	-0.795	-0.874	15.685	-0.466	-0.466	0.000	0.000	0.000	0.000
45	H	47	TRP	0	-0.016	-0.018	15.761	-0.049	-0.049	0.000	0.000	0.000	0.000
46	H	48	VAL	0	0.006	0.006	15.851	0.084	0.084	0.000	0.000	0.000	0.000
47	H	49	ALA	0	0.031	0.007	16.909	0.094	0.094	0.000	0.000	0.000	0.000
48	H	50	SER	0	0.001	0.018	16.434	-0.165	-0.165	0.000	0.000	0.000	0.000
49	H	51	ILE	0	-0.005	0.006	16.063	0.099	0.099	0.000	0.000	0.000	0.000
50	H	52	TYR	0	-0.063	-0.070	16.584	-0.098	-0.098	0.000	0.000	0.000	0.000
51	H	53	SER	0	-0.067	-0.059	14.990	0.009	0.009	0.000	0.000	0.000	0.000
52	H	54	TYR	0	-0.025	-0.005	17.905	0.028	0.028	0.000	0.000	0.000	0.000
53	H	55	SER	0	0.027	0.010	21.154	0.005	0.005	0.000	0.000	0.000	0.000
54	H	56	GLY	0	0.035	0.026	21.241	0.021	0.021	0.000	0.000	0.000	0.000
55	H	57	TYR	0	-0.062	-0.028	22.274	0.001	0.001	0.000	0.000	0.000	0.000
56	H	58	THR	0	0.020	0.002	20.810	-0.051	-0.051	0.000	0.000	0.000	0.000
57	H	59	TYR	0	-0.010	-0.001	21.413	0.048	0.048	0.000	0.000	0.000	0.000
58	H	60	TYR	0	0.030	0.008	21.187	-0.068	-0.068	0.000	0.000	0.000	0.000
59	H	61	ALA	0	0.052	0.035	21.290	0.044	0.044	0.000	0.000	0.000	0.000
60	H	62	ASP	-1	-0.837	-0.929	23.139	-0.348	-0.348	0.000	0.000	0.000	0.000
61	H	63	SER	0	-0.002	0.014	22.750	0.013	0.013	0.000	0.000	0.000	0.000
62	H	64	VAL	0	-0.001	-0.004	20.703	0.011	0.011	0.000	0.000	0.000	0.000
63	H	65	LYS	1	0.897	0.954	24.028	0.386	0.386	0.000	0.000	0.000	0.000
64	H	66	GLY	0	-0.025	-0.001	26.572	0.023	0.023	0.000	0.000	0.000	0.000
65	H	67	ARG	1	0.703	0.822	23.880	0.417	0.417	0.000	0.000	0.000	0.000
66	H	68	PHE	0	-0.008	-0.026	19.228	-0.013	-0.013	0.000	0.000	0.000	0.000
67	H	69	THR	0	-0.024	-0.008	21.769	0.020	0.020	0.000	0.000	0.000	0.000
68	H	70	ILE	0	0.001	0.005	15.600	-0.040	-0.040	0.000	0.000	0.000	0.000
69	H	71	SER	0	-0.023	-0.015	18.447	0.069	0.069	0.000	0.000	0.000	0.000
70	H	72	ALA	0	0.027	0.003	16.204	-0.115	-0.115	0.000	0.000	0.000	0.000
71	H	73	ASP	-1	-0.766	-0.856	15.622	-0.791	-0.791	0.000	0.000	0.000	0.000
72	H	74	THR	0	0.002	-0.016	18.404	-0.019	-0.019	0.000	0.000	0.000	0.000
73	H	75	SER	0	-0.076	-0.038	16.243	0.003	0.003	0.000	0.000	0.000	0.000
74	H	76	LYS	1	0.907	0.958	15.337	0.633	0.633	0.000	0.000	0.000	0.000
75	H	77	ASN	0	0.028	0.010	11.779	-0.199	-0.199	0.000	0.000	0.000	0.000
76	H	78	THR	0	-0.032	-0.013	11.134	-0.311	-0.311	0.000	0.000	0.000	0.000
77	H	79	ALA	0	-0.018	-0.003	12.333	0.193	0.193	0.000	0.000	0.000	0.000
78	H	80	TYR	0	0.002	-0.029	13.819	-0.054	-0.054	0.000	0.000	0.000	0.000
79	H	81	LEU	0	0.010	0.006	15.624	0.030	0.030	0.000	0.000	0.000	0.000
80	H	82	GLN	0	-0.038	-0.021	17.471	0.000	0.000	0.000	0.000	0.000	0.000
81	H	83	MET	0	-0.015	0.001	17.769	0.002	0.002	0.000	0.000	0.000	0.000
82	H	84	ASN	0	0.069	0.038	21.792	0.030	0.030	0.000	0.000	0.000	0.000
83	H	85	SER	0	0.018	0.010	25.556	0.007	0.007	0.000	0.000	0.000	0.000
84	H	86	LEU	0	0.017	0.016	21.449	0.001	0.001	0.000	0.000	0.000	0.000
85	H	87	ARG	1	0.942	0.977	25.091	0.339	0.339	0.000	0.000	0.000	0.000
86	H	88	ALA	0	0.086	0.027	24.552	-0.025	-0.025	0.000	0.000	0.000	0.000
87	H	89	GLU	-1	-0.966	-0.983	23.738	-0.291	-0.291	0.000	0.000	0.000	0.000
88	H	90	ASP	-1	-0.774	-0.840	20.950	-0.459	-0.459	0.000	0.000	0.000	0.000
89	H	91	THR	0	-0.009	0.012	19.459	-0.054	-0.054	0.000	0.000	0.000	0.000
90	H	92	ALA	0	-0.027	-0.017	15.956	0.019	0.019	0.000	0.000	0.000	0.000
91	H	93	VAL	0	-0.014	0.005	9.982	0.032	0.032	0.000	0.000	0.000	0.000
92	H	94	TYR	0	-0.040	-0.041	12.047	-0.079	-0.079	0.000	0.000	0.000	0.000
93	H	95	TYR	0	0.028	0.012	6.818	-0.041	-0.041	0.000	0.000	0.000	0.000
94	H	97	ALA	0	0.029	0.004	6.890	-0.995	-0.995	0.000	0.000	0.000	0.000
95	H	98	ARG	1	0.858	0.916	6.878	2.701	2.701	0.000	0.000	0.000	0.000
96	H	99	GLN	0	0.091	0.066	9.296	-0.029	-0.029	0.000	0.000	0.000	0.000
97	H	100	SER	0	-0.061	-0.068	8.540	0.070	0.070	0.000	0.000	0.000	0.000
98	H	101	SER	0	-0.050	-0.050	10.442	0.052	0.052	0.000	0.000	0.000	0.000
99	H	102	ALA	0	-0.004	-0.004	12.520	0.041	0.041	0.000	0.000	0.000	0.000
100	H	103	GLU	-1	-0.862	-0.901	8.825	0.525	0.525	0.000	0.000	0.000	0.000
101	H	104	ILE	0	-0.062	-0.014	12.201	0.020	0.020	0.000	0.000	0.000	0.000
102	H	105	GLU	-1	-0.942	-0.961	14.662	-0.136	-0.136	0.000	0.000	0.000	0.000
103	H	106	SER	0	-0.037	-0.026	18.320	0.031	0.031	0.000	0.000	0.000	0.000
104	H	107	TRP	0	-0.001	0.006	19.838	-0.050	-0.050	0.000	0.000	0.000	0.000
105	H	108	TYR	0	0.004	0.000	22.538	-0.016	-0.016	0.000	0.000	0.000	0.000
106	H	109	TYR	0	0.052	0.009	24.208	-0.007	-0.007	0.000	0.000	0.000	0.000
107	H	110	TYR	0	-0.031	-0.016	25.339	-0.014	-0.014	0.000	0.000	0.000	0.000
108	H	111	SER	0	-0.032	-0.025	22.245	0.020	0.020	0.000	0.000	0.000	0.000
109	H	112	GLY	0	-0.037	0.002	21.454	-0.011	-0.011	0.000	0.000	0.000	0.000
110	H	113	GLU	-1	-0.789	-0.860	16.853	-0.717	-0.717	0.000	0.000	0.000	0.000
111	H	114	ALA	0	-0.011	-0.010	14.216	0.031	0.031	0.000	0.000	0.000	0.000
112	H	115	MET	0	-0.048	-0.027	10.157	-0.063	-0.063	0.000	0.000	0.000	0.000
113	H	116	ASP	-1	-0.704	-0.817	8.898	-1.006	-1.006	0.000	0.000	0.000	0.000
114	H	117	TYR	0	-0.071	-0.044	2.721	-0.650	-0.070	0.171	-0.192	-0.560	-0.001
115	H	118	TRP	0	-0.015	-0.025	3.927	0.045	0.458	0.000	-0.095	-0.317	0.000
116	H	119	GLY	0	0.018	0.016	2.263	-13.088	-10.294	2.296	-2.293	-2.796	-0.034
117	H	120	GLN	0	0.006	0.002	1.827	-11.166	-14.335	11.791	-3.985	-4.637	-0.024
118	H	121	GLY	0	-0.010	0.000	4.094	0.841	0.974	0.003	-0.053	-0.082	0.000
119	H	122	THR	0	-0.046	-0.025	7.733	0.616	0.616	0.000	0.000	0.000	0.000
120	H	123	LEU	0	-0.032	-0.023	10.979	-0.039	-0.039	0.000	0.000	0.000	0.000
121	H	124	VAL	0	0.006	0.015	13.877	0.062	0.062	0.000	0.000	0.000	0.000
122	H	125	THR	0	-0.010	-0.010	17.161	0.025	0.025	0.000	0.000	0.000	0.000
123	H	126	VAL	0	0.007	-0.004	20.224	0.015	0.015	0.000	0.000	0.000	0.000
124	H	127	SER	0	-0.014	-0.031	23.492	0.022	0.022	0.000	0.000	0.000	0.000
125	H	128	SER	0	0.015	0.004	26.413	-0.003	-0.003	0.000	0.000	0.000	0.000
126	H	129	ALA	0	-0.033	0.010	27.560	0.014	0.014	0.000	0.000	0.000	0.000
127	H	130	SER	0	0.049	0.015	27.896	-0.014	-0.014	0.000	0.000	0.000	0.000
128	H	131	THR	0	-0.031	-0.013	24.141	0.005	0.005	0.000	0.000	0.000	0.000
129	H	132	LYS	1	0.812	0.904	26.249	-0.036	-0.036	0.000	0.000	0.000	0.000
130	H	133	GLY	0	0.084	0.046	25.305	0.005	0.005	0.000	0.000	0.000	0.000
131	H	134	PRO	0	-0.063	-0.015	23.540	-0.011	-0.011	0.000	0.000	0.000	0.000
132	H	135	SER	0	-0.003	0.007	26.718	0.003	0.003	0.000	0.000	0.000	0.000
133	H	136	VAL	0	0.020	0.003	25.986	0.010	0.010	0.000	0.000	0.000	0.000
134	H	137	PHE	0	0.002	-0.013	28.629	-0.008	-0.008	0.000	0.000	0.000	0.000
135	H	138	PRO	0	0.020	0.019	29.796	0.015	0.015	0.000	0.000	0.000	0.000
136	H	139	LEU	0	-0.025	-0.014	28.903	-0.018	-0.018	0.000	0.000	0.000	0.000
137	H	140	ALA	0	0.026	0.012	31.913	0.016	0.016	0.000	0.000	0.000	0.000
138	H	141	PRO	0	0.053	0.021	33.287	-0.008	-0.008	0.000	0.000	0.000	0.000
139	H	142	SER	0	-0.020	-0.039	35.485	-0.013	-0.013	0.000	0.000	0.000	0.000
140	H	143	SER	0	0.040	0.015	39.050	0.007	0.007	0.000	0.000	0.000	0.000
141	H	144	LYS	1	0.936	0.964	39.720	-0.120	-0.120	0.000	0.000	0.000	0.000
142	H	145	SER	0	0.006	0.033	34.575	-0.003	-0.003	0.000	0.000	0.000	0.000
143	H	146	THR	0	-0.006	-0.003	34.801	0.014	0.014	0.000	0.000	0.000	0.000
144	H	147	SER	0	-0.012	-0.008	35.497	-0.011	-0.011	0.000	0.000	0.000	0.000
145	H	148	GLY	0	-0.005	0.008	37.216	-0.004	-0.004	0.000	0.000	0.000	0.000
146	H	149	GLY	0	0.044	0.019	36.517	-0.001	-0.001	0.000	0.000	0.000	0.000
147	H	150	THR	0	-0.034	-0.020	31.532	0.011	0.011	0.000	0.000	0.000	0.000
148	H	151	ALA	0	0.030	0.015	32.369	-0.021	-0.021	0.000	0.000	0.000	0.000
149	H	152	ALA	0	-0.014	0.004	30.021	0.022	0.022	0.000	0.000	0.000	0.000
150	H	153	LEU	0	-0.001	0.010	28.234	-0.023	-0.023	0.000	0.000	0.000	0.000
151	H	154	GLY	0	0.032	-0.009	27.110	0.026	0.026	0.000	0.000	0.000	0.000
152	H	155	CYS	0	-0.072	-0.012	23.923	0.019	0.019	0.000	0.000	0.000	0.000
153	H	156	LEU	0	0.017	0.019	26.209	0.008	0.008	0.000	0.000	0.000	0.000
154	H	157	VAL	0	0.003	0.000	22.884	-0.005	-0.005	0.000	0.000	0.000	0.000
155	H	158	LYS	1	0.880	0.903	25.877	-0.075	-0.075	0.000	0.000	0.000	0.000
156	H	159	ASP	-1	-0.815	-0.883	28.067	0.050	0.050	0.000	0.000	0.000	0.000
157	H	160	TYR	0	-0.046	-0.039	19.970	0.010	0.010	0.000	0.000	0.000	0.000
158	H	161	PHE	0	0.037	0.046	23.575	-0.012	-0.012	0.000	0.000	0.000	0.000
159	H	162	PRO	0	0.039	0.008	20.181	0.011	0.011	0.000	0.000	0.000	0.000
160	H	163	GLU	-1	-0.770	-0.882	17.053	0.136	0.136	0.000	0.000	0.000	0.000
161	H	164	PRO	0	-0.015	-0.006	13.781	-0.047	-0.047	0.000	0.000	0.000	0.000
162	H	165	VAL	0	-0.003	-0.017	16.594	-0.005	-0.005	0.000	0.000	0.000	0.000
163	H	166	THR	0	-0.028	-0.010	13.467	0.075	0.075	0.000	0.000	0.000	0.000
164	H	167	VAL	0	0.013	-0.016	16.448	-0.074	-0.074	0.000	0.000	0.000	0.000
165	H	168	SER	0	-0.019	0.006	16.867	0.083	0.083	0.000	0.000	0.000	0.000
166	H	169	TRP	0	0.019	0.000	18.640	-0.094	-0.094	0.000	0.000	0.000	0.000
167	H	170	ASN	0	0.012	-0.014	21.335	0.025	0.025	0.000	0.000	0.000	0.000
168	H	171	SER	0	-0.016	-0.014	20.295	-0.007	-0.007	0.000	0.000	0.000	0.000
169	H	172	GLY	0	0.009	0.011	17.868	0.056	0.056	0.000	0.000	0.000	0.000
170	H	173	ALA	0	-0.052	-0.008	18.518	0.040	0.040	0.000	0.000	0.000	0.000
171	H	174	LEU	0	-0.025	-0.011	21.508	0.002	0.002	0.000	0.000	0.000	0.000
172	H	175	THR	0	0.019	0.005	16.426	0.020	0.020	0.000	0.000	0.000	0.000
173	H	176	SER	0	0.017	-0.003	19.111	-0.015	-0.015	0.000	0.000	0.000	0.000
174	H	177	GLY	0	0.028	0.015	21.183	-0.045	-0.045	0.000	0.000	0.000	0.000
175	H	178	VAL	0	-0.068	-0.032	19.506	-0.050	-0.050	0.000	0.000	0.000	0.000
176	H	179	HIS	0	0.019	0.023	19.979	0.046	0.046	0.000	0.000	0.000	0.000
177	H	180	THR	0	0.013	0.002	17.871	-0.058	-0.058	0.000	0.000	0.000	0.000
178	H	181	PHE	0	-0.040	-0.005	19.045	0.013	0.013	0.000	0.000	0.000	0.000
179	H	182	PRO	0	0.022	-0.002	18.391	0.013	0.013	0.000	0.000	0.000	0.000
180	H	183	ALA	0	0.003	0.017	19.182	-0.008	-0.008	0.000	0.000	0.000	0.000
181	H	184	VAL	0	-0.018	-0.011	21.180	-0.026	-0.026	0.000	0.000	0.000	0.000
182	H	185	LEU	0	-0.043	-0.019	24.251	0.004	0.004	0.000	0.000	0.000	0.000
183	H	186	GLN	0	-0.032	-0.034	25.910	0.009	0.009	0.000	0.000	0.000	0.000
184	H	187	SER	0	0.022	0.003	29.495	-0.010	-0.010	0.000	0.000	0.000	0.000
185	H	188	SER	0	-0.001	-0.001	31.696	-0.008	-0.008	0.000	0.000	0.000	0.000
186	H	189	GLY	0	0.020	0.016	29.019	-0.007	-0.007	0.000	0.000	0.000	0.000
187	H	190	LEU	0	-0.058	-0.017	27.199	-0.004	-0.004	0.000	0.000	0.000	0.000
188	H	191	TYR	0	0.034	0.020	21.625	-0.005	-0.005	0.000	0.000	0.000	0.000
189	H	192	SER	0	-0.012	-0.014	24.721	0.009	0.009	0.000	0.000	0.000	0.000
190	H	193	LEU	0	0.007	0.028	19.762	-0.006	-0.006	0.000	0.000	0.000	0.000
191	H	194	SER	0	0.013	-0.008	23.551	-0.006	-0.006	0.000	0.000	0.000	0.000
192	H	195	SER	0	0.000	0.001	20.768	0.020	0.020	0.000	0.000	0.000	0.000
193	H	196	VAL	0	0.027	0.005	23.252	-0.030	-0.030	0.000	0.000	0.000	0.000
194	H	197	VAL	0	0.021	0.014	23.815	0.041	0.041	0.000	0.000	0.000	0.000
195	H	198	THR	0	-0.040	-0.012	25.590	-0.034	-0.034	0.000	0.000	0.000	0.000
196	H	199	VAL	0	0.031	0.014	27.262	0.029	0.029	0.000	0.000	0.000	0.000
197	H	200	PRO	0	0.040	0.010	29.406	-0.022	-0.022	0.000	0.000	0.000	0.000
198	H	201	SER	0	-0.009	-0.015	32.506	-0.004	-0.004	0.000	0.000	0.000	0.000
199	H	202	SER	0	0.004	0.001	35.574	-0.006	-0.006	0.000	0.000	0.000	0.000
200	H	203	SER	0	-0.021	0.003	32.943	-0.010	-0.010	0.000	0.000	0.000	0.000
201	H	204	LEU	0	-0.015	-0.007	33.578	0.014	0.014	0.000	0.000	0.000	0.000
202	H	205	GLY	0	0.046	0.024	35.570	-0.014	-0.014	0.000	0.000	0.000	0.000
203	H	206	THR	0	-0.032	-0.006	35.769	-0.001	-0.001	0.000	0.000	0.000	0.000
204	H	207	GLN	0	0.012	0.006	30.554	0.008	0.008	0.000	0.000	0.000	0.000
205	H	208	THR	0	0.002	0.012	30.084	-0.008	-0.008	0.000	0.000	0.000	0.000
206	H	209	TYR	0	0.003	-0.014	27.519	0.033	0.033	0.000	0.000	0.000	0.000
207	H	210	ILE	0	-0.031	-0.023	25.464	-0.028	-0.028	0.000	0.000	0.000	0.000
208	H	212	ASN	0	0.019	-0.003	20.279	0.005	0.005	0.000	0.000	0.000	0.000
209	H	213	VAL	0	0.034	0.018	20.118	0.056	0.056	0.000	0.000	0.000	0.000
210	H	214	ASN	0	-0.027	-0.022	17.653	-0.081	-0.081	0.000	0.000	0.000	0.000
211	H	215	HIS	0	0.026	0.026	18.435	0.043	0.043	0.000	0.000	0.000	0.000
212	H	216	LYS	1	1.020	0.984	12.606	-0.583	-0.583	0.000	0.000	0.000	0.000
213	H	217	PRO	0	0.008	0.016	18.297	-0.031	-0.031	0.000	0.000	0.000	0.000
214	H	218	SER	0	-0.029	-0.020	20.841	-0.020	-0.020	0.000	0.000	0.000	0.000
215	H	219	ASN	0	-0.049	-0.021	22.196	0.010	0.010	0.000	0.000	0.000	0.000
216	H	220	THR	0	0.016	0.018	23.130	0.005	0.005	0.000	0.000	0.000	0.000
217	H	221	LYS	1	0.909	0.953	21.939	-0.215	-0.215	0.000	0.000	0.000	0.000
218	H	222	VAL	0	-0.022	-0.024	23.589	-0.026	-0.026	0.000	0.000	0.000	0.000
219	H	223	ASP	-1	-0.821	-0.894	24.118	0.350	0.350	0.000	0.000	0.000	0.000
220	H	224	LYS	1	0.849	0.920	26.379	-0.188	-0.188	0.000	0.000	0.000	0.000
221	H	225	LYS	1	1.000	0.998	28.372	-0.166	-0.166	0.000	0.000	0.000	0.000
222	H	226	VAL	0	-0.017	-0.014	29.018	-0.018	-0.018	0.000	0.000	0.000	0.000
223	H	227	GLU	-1	-0.969	-0.967	31.912	0.162	0.162	0.000	0.000	0.000	0.000
224	H	228	PRO	0	-0.004	-0.017	35.550	-0.005	-0.005	0.000	0.000	0.000	0.000
225	H	229	LYS	1	0.980	1.011	37.472	-0.121	-0.121	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:3:GLN)