FMO DATABASE

FMODB ID: QY4VY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2287007.017028
FMO2-HF: Nuclear repulsion	2202201.230938
FMO2-HF: Total energy	-84805.78609
FMO2-MP2: Total energy	-85053.069431

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.
-32.199	-22.011	6.303	-7.015	-9.474	-0.049

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 : -0.001 / q_NPA : -0.008

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	0.008	0.002	2.748	-0.963	1.701	0.441	-1.489	-1.616	-0.009
4	H	6	GLU	-1	-0.771	-0.881	5.357	-2.466	-2.431	-0.001	-0.002	-0.031	0.000
5	H	7	SER	0	-0.065	-0.039	8.549	0.549	0.549	0.000	0.000	0.000	0.000
6	H	8	GLY	0	0.057	0.022	11.851	-0.197	-0.197	0.000	0.000	0.000	0.000
7	H	9	GLY	0	0.002	0.003	14.422	-0.071	-0.071	0.000	0.000	0.000	0.000
8	H	10	GLY	0	-0.006	-0.003	15.964	0.063	0.063	0.000	0.000	0.000	0.000
9	H	11	LEU	0	-0.026	-0.007	18.612	-0.040	-0.040	0.000	0.000	0.000	0.000
10	H	12	VAL	0	0.005	0.010	22.170	-0.009	-0.009	0.000	0.000	0.000	0.000
11	H	13	GLN	0	0.025	0.017	24.740	-0.014	-0.014	0.000	0.000	0.000	0.000
12	H	14	PRO	0	0.018	-0.014	27.854	-0.017	-0.017	0.000	0.000	0.000	0.000
13	H	15	GLY	0	-0.020	-0.004	28.502	0.007	0.007	0.000	0.000	0.000	0.000
14	H	16	GLY	0	-0.020	0.002	27.392	-0.004	-0.004	0.000	0.000	0.000	0.000
15	H	17	SER	0	-0.029	-0.044	25.022	-0.022	-0.022	0.000	0.000	0.000	0.000
16	H	18	LEU	0	0.002	-0.005	19.256	0.035	0.035	0.000	0.000	0.000	0.000
17	H	19	ARG	1	0.930	0.975	18.513	0.225	0.225	0.000	0.000	0.000	0.000
18	H	20	LEU	0	0.002	0.021	13.807	0.065	0.065	0.000	0.000	0.000	0.000
19	H	21	SER	0	-0.008	-0.015	13.159	-0.068	-0.068	0.000	0.000	0.000	0.000
20	H	22	CYS	0	-0.079	-0.032	8.139	0.243	0.243	0.000	0.000	0.000	0.000
21	H	23	ALA	0	0.044	0.031	8.244	0.043	0.043	0.000	0.000	0.000	0.000
22	H	24	ALA	0	0.026	0.010	5.093	-0.703	-0.703	0.000	0.000	0.000	0.000
23	H	25	SER	0	-0.038	-0.028	2.536	0.825	1.966	0.115	-0.482	-0.774	0.000
24	H	26	GLY	0	-0.014	-0.001	5.252	0.523	0.643	-0.001	-0.003	-0.115	0.000
25	H	27	PHE	0	-0.032	-0.018	3.048	-0.077	0.328	0.019	-0.107	-0.317	0.000
26	H	28	ASN	0	0.013	0.008	8.088	-0.331	-0.331	0.000	0.000	0.000	0.000
27	H	29	PHE	0	0.017	0.000	5.165	0.049	0.049	0.000	0.000	0.000	0.000
28	H	30	SER	0	0.025	0.015	9.971	0.011	0.011	0.000	0.000	0.000	0.000
29	H	31	SER	0	0.013	0.003	10.168	-0.259	-0.259	0.000	0.000	0.000	0.000
30	H	32	SER	0	0.014	0.024	12.290	0.180	0.180	0.000	0.000	0.000	0.000
31	H	33	SER	0	0.027	0.009	13.633	0.081	0.081	0.000	0.000	0.000	0.000
32	H	34	ILE	0	0.003	0.012	11.206	-0.228	-0.228	0.000	0.000	0.000	0.000
33	H	35	HIS	1	0.864	0.906	12.124	1.588	1.588	0.000	0.000	0.000	0.000
34	H	36	TRP	0	0.013	0.017	11.843	-0.268	-0.268	0.000	0.000	0.000	0.000
35	H	37	VAL	0	-0.003	-0.011	12.172	0.154	0.154	0.000	0.000	0.000	0.000
36	H	38	ARG	1	0.800	0.874	13.026	0.369	0.369	0.000	0.000	0.000	0.000
37	H	39	GLN	0	0.007	-0.008	12.732	-0.095	-0.095	0.000	0.000	0.000	0.000
38	H	40	ALA	0	0.020	0.018	15.352	0.092	0.092	0.000	0.000	0.000	0.000
39	H	41	PRO	0	0.037	-0.004	17.407	-0.029	-0.029	0.000	0.000	0.000	0.000
40	H	42	GLY	0	-0.004	0.006	17.879	0.010	0.010	0.000	0.000	0.000	0.000
41	H	43	LYS	1	0.924	0.973	18.749	0.231	0.231	0.000	0.000	0.000	0.000
42	H	44	GLY	0	0.039	0.027	17.406	-0.031	-0.031	0.000	0.000	0.000	0.000
43	H	45	LEU	0	-0.013	-0.009	12.333	0.026	0.026	0.000	0.000	0.000	0.000
44	H	46	GLU	-1	-0.809	-0.891	16.225	-0.430	-0.430	0.000	0.000	0.000	0.000
45	H	47	TRP	0	-0.007	-0.018	16.276	-0.019	-0.019	0.000	0.000	0.000	0.000
46	H	48	VAL	0	-0.009	0.008	16.571	0.099	0.099	0.000	0.000	0.000	0.000
47	H	49	ALA	0	0.034	0.003	17.507	0.092	0.092	0.000	0.000	0.000	0.000
48	H	50	SER	0	-0.005	0.021	16.762	-0.187	-0.187	0.000	0.000	0.000	0.000
49	H	51	ILE	0	-0.008	0.011	15.963	0.120	0.120	0.000	0.000	0.000	0.000
50	H	52	TYR	0	-0.075	-0.082	16.566	-0.112	-0.112	0.000	0.000	0.000	0.000
51	H	53	SER	0	-0.068	-0.052	14.986	0.061	0.061	0.000	0.000	0.000	0.000
52	H	54	TYR	0	-0.021	-0.003	17.902	0.051	0.051	0.000	0.000	0.000	0.000
53	H	55	SER	0	0.024	0.005	21.155	0.022	0.022	0.000	0.000	0.000	0.000
54	H	56	GLY	0	0.032	0.028	21.232	0.039	0.039	0.000	0.000	0.000	0.000
55	H	57	TYR	0	-0.058	-0.027	22.265	0.020	0.020	0.000	0.000	0.000	0.000
56	H	58	THR	0	0.015	0.003	20.741	-0.052	-0.052	0.000	0.000	0.000	0.000
57	H	59	TYR	0	-0.026	-0.011	21.434	0.067	0.067	0.000	0.000	0.000	0.000
58	H	60	TYR	0	-0.010	0.006	21.435	-0.050	-0.050	0.000	0.000	0.000	0.000
59	H	61	ALA	0	0.059	0.043	22.120	0.022	0.022	0.000	0.000	0.000	0.000
60	H	62	ASP	-1	-0.854	-0.938	23.870	-0.323	-0.323	0.000	0.000	0.000	0.000
61	H	63	SER	0	-0.018	0.002	23.708	0.019	0.019	0.000	0.000	0.000	0.000
62	H	64	VAL	0	-0.007	-0.001	21.580	0.030	0.030	0.000	0.000	0.000	0.000
63	H	65	LYS	1	0.994	1.005	24.875	0.374	0.374	0.000	0.000	0.000	0.000
64	H	66	GLY	0	-0.039	-0.005	27.229	0.025	0.025	0.000	0.000	0.000	0.000
65	H	67	ARG	1	0.723	0.837	24.951	0.277	0.277	0.000	0.000	0.000	0.000
66	H	68	PHE	0	-0.009	-0.021	20.181	0.013	0.013	0.000	0.000	0.000	0.000
67	H	69	THR	0	-0.011	-0.017	22.205	-0.016	-0.016	0.000	0.000	0.000	0.000
68	H	70	ILE	0	0.017	-0.003	15.668	0.001	0.001	0.000	0.000	0.000	0.000
69	H	71	SER	0	-0.036	-0.018	18.393	0.029	0.029	0.000	0.000	0.000	0.000
70	H	72	ALA	0	0.020	0.000	16.226	-0.092	-0.092	0.000	0.000	0.000	0.000
71	H	73	ASP	-1	-0.787	-0.893	16.189	-0.631	-0.631	0.000	0.000	0.000	0.000
72	H	74	THR	0	0.006	-0.020	18.406	-0.043	-0.043	0.000	0.000	0.000	0.000
73	H	75	SER	0	-0.056	-0.017	16.523	-0.011	-0.011	0.000	0.000	0.000	0.000
74	H	76	LYS	1	0.922	0.968	15.266	0.611	0.611	0.000	0.000	0.000	0.000
75	H	77	ASN	0	0.003	0.002	11.760	-0.309	-0.309	0.000	0.000	0.000	0.000
76	H	78	THR	0	-0.027	-0.003	11.142	-0.200	-0.200	0.000	0.000	0.000	0.000
77	H	79	ALA	0	-0.027	-0.004	12.345	0.115	0.115	0.000	0.000	0.000	0.000
78	H	80	TYR	0	-0.030	-0.031	13.903	0.037	0.037	0.000	0.000	0.000	0.000
79	H	81	LEU	0	0.004	0.004	16.156	-0.038	-0.038	0.000	0.000	0.000	0.000
80	H	82	GLN	0	-0.047	-0.016	17.812	0.064	0.064	0.000	0.000	0.000	0.000
81	H	83	MET	0	-0.005	0.000	19.056	-0.014	-0.014	0.000	0.000	0.000	0.000
82	H	84	ASN	0	0.057	0.032	22.426	0.063	0.063	0.000	0.000	0.000	0.000
83	H	85	SER	0	0.013	0.005	26.175	-0.010	-0.010	0.000	0.000	0.000	0.000
84	H	86	LEU	0	0.000	0.014	22.284	-0.016	-0.016	0.000	0.000	0.000	0.000
85	H	87	ARG	1	0.983	1.002	25.685	0.205	0.205	0.000	0.000	0.000	0.000
86	H	88	ALA	0	0.082	0.023	25.059	-0.012	-0.012	0.000	0.000	0.000	0.000
87	H	89	GLU	-1	-0.970	-0.990	24.229	-0.210	-0.210	0.000	0.000	0.000	0.000
88	H	90	ASP	-1	-0.772	-0.846	21.592	-0.299	-0.299	0.000	0.000	0.000	0.000
89	H	91	THR	0	-0.038	0.003	19.962	-0.004	-0.004	0.000	0.000	0.000	0.000
90	H	92	ALA	0	-0.017	-0.016	16.465	-0.024	-0.024	0.000	0.000	0.000	0.000
91	H	93	VAL	0	-0.014	0.007	10.356	0.113	0.113	0.000	0.000	0.000	0.000
92	H	94	TYR	0	-0.061	-0.052	12.715	-0.201	-0.201	0.000	0.000	0.000	0.000
93	H	95	TYR	0	0.023	0.019	7.241	0.149	0.149	0.000	0.000	0.000	0.000
94	H	97	ALA	0	0.041	0.008	7.332	-0.873	-0.873	0.000	0.000	0.000	0.000
95	H	98	ARG	1	0.865	0.931	6.985	2.947	2.947	0.000	0.000	0.000	0.000
96	H	99	GLN	0	0.094	0.066	9.271	-0.215	-0.215	0.000	0.000	0.000	0.000
97	H	100	SER	0	-0.065	-0.067	8.554	0.287	0.287	0.000	0.000	0.000	0.000
98	H	101	SER	0	-0.048	-0.049	10.445	0.111	0.111	0.000	0.000	0.000	0.000
99	H	102	ALA	0	-0.007	-0.005	12.549	0.096	0.096	0.000	0.000	0.000	0.000
100	H	103	GLU	-1	-0.858	-0.899	9.157	-1.620	-1.620	0.000	0.000	0.000	0.000
101	H	104	ILE	0	-0.054	-0.014	12.363	0.056	0.056	0.000	0.000	0.000	0.000
102	H	105	GLU	-1	-0.950	-0.965	14.660	-0.567	-0.567	0.000	0.000	0.000	0.000
103	H	106	SER	0	-0.058	-0.056	18.322	0.040	0.040	0.000	0.000	0.000	0.000
104	H	107	TRP	0	0.006	0.010	19.832	-0.030	-0.030	0.000	0.000	0.000	0.000
105	H	108	TYR	0	-0.001	-0.002	22.534	0.017	0.017	0.000	0.000	0.000	0.000
106	H	109	TYR	0	0.069	0.010	24.193	-0.025	-0.025	0.000	0.000	0.000	0.000
107	H	110	TYR	0	-0.015	-0.009	25.317	-0.020	-0.020	0.000	0.000	0.000	0.000
108	H	111	SER	0	-0.071	-0.010	22.728	-0.006	-0.006	0.000	0.000	0.000	0.000
109	H	112	GLY	0	-0.018	0.002	21.442	-0.038	-0.038	0.000	0.000	0.000	0.000
110	H	113	GLU	-1	-0.831	-0.876	16.861	-0.938	-0.938	0.000	0.000	0.000	0.000
111	H	114	ALA	0	-0.011	-0.013	14.063	0.039	0.039	0.000	0.000	0.000	0.000
112	H	115	MET	0	-0.075	-0.037	10.440	0.002	0.002	0.000	0.000	0.000	0.000
113	H	116	ASP	-1	-0.691	-0.823	8.803	-2.511	-2.511	0.000	0.000	0.000	0.000
114	H	117	TYR	0	-0.100	-0.051	2.919	-1.493	-0.994	0.085	-0.152	-0.431	0.000
115	H	118	TRP	0	-0.002	-0.015	4.072	0.969	1.270	-0.001	-0.036	-0.264	0.000
116	H	119	GLY	0	0.006	0.015	2.587	-8.634	-6.433	0.946	-1.383	-1.764	-0.018
117	H	120	GLN	0	0.016	-0.011	2.091	-17.078	-14.331	4.701	-3.347	-4.102	-0.022
118	H	121	GLY	0	-0.010	-0.001	4.492	0.270	0.345	-0.001	-0.014	-0.060	0.000
119	H	122	THR	0	-0.046	-0.017	8.193	0.811	0.811	0.000	0.000	0.000	0.000
120	H	123	LEU	0	-0.025	-0.023	11.368	-0.205	-0.205	0.000	0.000	0.000	0.000
121	H	124	VAL	0	0.002	0.013	14.262	0.078	0.078	0.000	0.000	0.000	0.000
122	H	125	THR	0	-0.022	-0.019	17.587	-0.023	-0.023	0.000	0.000	0.000	0.000
123	H	126	VAL	0	0.018	0.001	20.624	0.021	0.021	0.000	0.000	0.000	0.000
124	H	127	SER	0	-0.027	-0.038	23.923	-0.007	-0.007	0.000	0.000	0.000	0.000
125	H	128	SER	0	0.013	0.004	26.806	0.013	0.013	0.000	0.000	0.000	0.000
126	H	129	ALA	0	-0.019	0.016	27.898	0.008	0.008	0.000	0.000	0.000	0.000
127	H	130	SER	0	0.034	0.010	28.198	0.004	0.004	0.000	0.000	0.000	0.000
128	H	131	THR	0	-0.034	-0.014	23.880	0.006	0.006	0.000	0.000	0.000	0.000
129	H	132	LYS	1	0.891	0.952	26.127	-0.277	-0.277	0.000	0.000	0.000	0.000
130	H	133	GLY	0	0.067	0.035	24.901	0.024	0.024	0.000	0.000	0.000	0.000
131	H	134	PRO	0	-0.078	-0.021	23.220	-0.034	-0.034	0.000	0.000	0.000	0.000
132	H	135	SER	0	0.006	0.008	26.364	0.000	0.000	0.000	0.000	0.000	0.000
133	H	136	VAL	0	0.018	0.000	25.702	0.016	0.016	0.000	0.000	0.000	0.000
134	H	137	PHE	0	-0.026	-0.030	28.319	-0.018	-0.018	0.000	0.000	0.000	0.000
135	H	138	PRO	0	0.010	0.011	29.579	0.023	0.023	0.000	0.000	0.000	0.000
136	H	139	LEU	0	-0.019	-0.010	28.906	-0.030	-0.030	0.000	0.000	0.000	0.000
137	H	140	ALA	0	0.024	0.012	31.801	0.016	0.016	0.000	0.000	0.000	0.000
138	H	141	PRO	0	0.061	0.026	33.038	-0.016	-0.016	0.000	0.000	0.000	0.000
139	H	142	SER	0	0.012	-0.025	35.412	-0.015	-0.015	0.000	0.000	0.000	0.000
140	H	143	SER	0	0.034	0.012	39.037	0.005	0.005	0.000	0.000	0.000	0.000
141	H	144	LYS	1	0.940	0.967	39.764	-0.164	-0.164	0.000	0.000	0.000	0.000
142	H	145	SER	0	-0.035	0.018	34.606	-0.002	-0.002	0.000	0.000	0.000	0.000
143	H	146	THR	0	-0.025	-0.013	34.831	0.018	0.018	0.000	0.000	0.000	0.000
144	H	147	SER	0	0.003	-0.001	35.524	-0.015	-0.015	0.000	0.000	0.000	0.000
145	H	148	GLY	0	0.000	0.009	37.328	-0.011	-0.011	0.000	0.000	0.000	0.000
146	H	149	GLY	0	0.038	0.013	36.657	0.002	0.002	0.000	0.000	0.000	0.000
147	H	150	THR	0	-0.025	-0.012	31.671	0.013	0.013	0.000	0.000	0.000	0.000
148	H	151	ALA	0	0.030	0.010	32.429	-0.024	-0.024	0.000	0.000	0.000	0.000
149	H	152	ALA	0	-0.016	0.006	30.050	0.026	0.026	0.000	0.000	0.000	0.000
150	H	153	LEU	0	0.001	0.010	28.284	-0.026	-0.026	0.000	0.000	0.000	0.000
151	H	154	GLY	0	0.033	-0.017	26.981	0.030	0.030	0.000	0.000	0.000	0.000
152	H	155	CYS	0	-0.053	-0.001	23.653	0.041	0.041	0.000	0.000	0.000	0.000
153	H	156	LEU	0	0.019	0.020	26.074	0.005	0.005	0.000	0.000	0.000	0.000
154	H	157	VAL	0	0.000	-0.007	22.735	0.002	0.002	0.000	0.000	0.000	0.000
155	H	158	LYS	1	0.954	0.968	25.716	-0.255	-0.255	0.000	0.000	0.000	0.000
156	H	159	ASP	-1	-0.863	-0.934	28.128	0.248	0.248	0.000	0.000	0.000	0.000
157	H	160	TYR	0	-0.052	-0.020	20.221	0.007	0.007	0.000	0.000	0.000	0.000
158	H	161	PHE	0	0.025	0.037	23.747	-0.022	-0.022	0.000	0.000	0.000	0.000
159	H	162	PRO	0	0.032	0.004	20.378	0.007	0.007	0.000	0.000	0.000	0.000
160	H	163	GLU	-1	-0.790	-0.918	17.324	0.520	0.520	0.000	0.000	0.000	0.000
161	H	164	PRO	0	-0.007	-0.003	13.767	-0.029	-0.029	0.000	0.000	0.000	0.000
162	H	165	VAL	0	0.003	-0.010	16.670	0.004	0.004	0.000	0.000	0.000	0.000
163	H	166	THR	0	-0.066	-0.025	13.161	0.136	0.136	0.000	0.000	0.000	0.000
164	H	167	VAL	0	0.035	-0.014	16.139	-0.125	-0.125	0.000	0.000	0.000	0.000
165	H	168	SER	0	-0.009	0.011	16.567	0.096	0.096	0.000	0.000	0.000	0.000
166	H	169	TRP	0	0.014	0.010	18.387	-0.120	-0.120	0.000	0.000	0.000	0.000
167	H	170	ASN	0	0.029	0.008	21.111	0.035	0.035	0.000	0.000	0.000	0.000
168	H	171	SER	0	-0.012	-0.012	19.944	-0.030	-0.030	0.000	0.000	0.000	0.000
169	H	172	GLY	0	0.003	0.008	17.628	0.117	0.117	0.000	0.000	0.000	0.000
170	H	173	ALA	0	-0.056	-0.010	18.258	0.014	0.014	0.000	0.000	0.000	0.000
171	H	174	LEU	0	-0.024	-0.011	21.359	-0.031	-0.031	0.000	0.000	0.000	0.000
172	H	175	THR	0	0.018	0.006	16.319	0.027	0.027	0.000	0.000	0.000	0.000
173	H	176	SER	0	0.020	-0.005	19.098	-0.050	-0.050	0.000	0.000	0.000	0.000
174	H	177	GLY	0	0.024	0.014	21.285	-0.040	-0.040	0.000	0.000	0.000	0.000
175	H	178	VAL	0	-0.067	-0.028	19.472	-0.049	-0.049	0.000	0.000	0.000	0.000
176	H	179	HIS	0	0.029	0.024	20.086	0.052	0.052	0.000	0.000	0.000	0.000
177	H	180	THR	0	-0.026	-0.043	17.863	0.007	0.007	0.000	0.000	0.000	0.000
178	H	181	PHE	0	-0.035	-0.014	18.958	-0.008	-0.008	0.000	0.000	0.000	0.000
179	H	182	PRO	0	0.013	-0.005	18.404	0.049	0.049	0.000	0.000	0.000	0.000
180	H	183	ALA	0	-0.001	0.017	19.296	-0.021	-0.021	0.000	0.000	0.000	0.000
181	H	184	VAL	0	0.002	-0.001	21.293	-0.047	-0.047	0.000	0.000	0.000	0.000
182	H	185	LEU	0	-0.048	-0.024	24.414	0.020	0.020	0.000	0.000	0.000	0.000
183	H	186	GLN	0	-0.069	-0.042	26.134	-0.026	-0.026	0.000	0.000	0.000	0.000
184	H	187	SER	0	0.012	-0.001	29.697	-0.004	-0.004	0.000	0.000	0.000	0.000
185	H	188	SER	0	0.010	0.002	31.987	-0.010	-0.010	0.000	0.000	0.000	0.000
186	H	189	GLY	0	0.016	0.017	29.298	-0.005	-0.005	0.000	0.000	0.000	0.000
187	H	190	LEU	0	-0.044	-0.010	27.380	0.017	0.017	0.000	0.000	0.000	0.000
188	H	191	TYR	0	0.026	0.009	22.439	-0.019	-0.019	0.000	0.000	0.000	0.000
189	H	192	SER	0	-0.021	-0.023	24.862	0.011	0.011	0.000	0.000	0.000	0.000
190	H	193	LEU	0	0.013	0.028	19.760	-0.016	-0.016	0.000	0.000	0.000	0.000
191	H	194	SER	0	0.010	-0.009	23.507	-0.017	-0.017	0.000	0.000	0.000	0.000
192	H	195	SER	0	0.026	0.037	20.507	0.017	0.017	0.000	0.000	0.000	0.000
193	H	196	VAL	0	0.018	0.008	23.184	-0.034	-0.034	0.000	0.000	0.000	0.000
194	H	197	VAL	0	0.019	0.013	23.824	0.045	0.045	0.000	0.000	0.000	0.000
195	H	198	THR	0	-0.042	-0.010	25.594	-0.044	-0.044	0.000	0.000	0.000	0.000
196	H	199	VAL	0	0.029	0.010	27.207	0.026	0.026	0.000	0.000	0.000	0.000
197	H	200	PRO	0	0.039	0.006	29.433	-0.031	-0.031	0.000	0.000	0.000	0.000
198	H	201	SER	0	-0.025	-0.021	32.553	0.007	0.007	0.000	0.000	0.000	0.000
199	H	202	SER	0	0.023	0.011	35.600	0.000	0.000	0.000	0.000	0.000	0.000
200	H	203	SER	0	-0.024	-0.005	32.802	-0.007	-0.007	0.000	0.000	0.000	0.000
201	H	204	LEU	0	-0.031	-0.016	33.540	0.025	0.025	0.000	0.000	0.000	0.000
202	H	205	GLY	0	0.041	0.021	35.399	-0.019	-0.019	0.000	0.000	0.000	0.000
203	H	206	THR	0	-0.045	-0.016	35.238	0.007	0.007	0.000	0.000	0.000	0.000
204	H	207	GLN	0	0.023	0.013	30.455	0.014	0.014	0.000	0.000	0.000	0.000
205	H	208	THR	0	-0.002	0.004	30.813	-0.001	-0.001	0.000	0.000	0.000	0.000
206	H	209	TYR	0	0.018	0.006	27.304	0.045	0.045	0.000	0.000	0.000	0.000
207	H	210	ILE	0	-0.025	-0.027	24.782	-0.033	-0.033	0.000	0.000	0.000	0.000
208	H	212	ASN	0	0.016	-0.014	19.889	0.003	0.003	0.000	0.000	0.000	0.000
209	H	213	VAL	0	0.020	0.014	19.767	0.095	0.095	0.000	0.000	0.000	0.000
210	H	214	ASN	0	-0.006	-0.006	16.193	-0.147	-0.147	0.000	0.000	0.000	0.000
211	H	215	HIS	0	0.030	0.006	18.017	0.084	0.084	0.000	0.000	0.000	0.000
212	H	216	LYS	1	1.006	0.975	11.993	-1.978	-1.978	0.000	0.000	0.000	0.000
213	H	217	PRO	0	0.007	0.015	17.715	-0.037	-0.037	0.000	0.000	0.000	0.000
214	H	218	SER	0	-0.022	0.021	20.345	-0.058	-0.058	0.000	0.000	0.000	0.000
215	H	219	ASN	0	-0.033	-0.011	21.588	0.028	0.028	0.000	0.000	0.000	0.000
216	H	220	THR	0	-0.001	-0.007	22.602	-0.032	-0.032	0.000	0.000	0.000	0.000
217	H	221	LYS	1	0.970	0.990	21.695	-0.563	-0.563	0.000	0.000	0.000	0.000
218	H	222	VAL	0	-0.029	-0.026	23.071	-0.064	-0.064	0.000	0.000	0.000	0.000
219	H	223	ASP	-1	-0.851	-0.906	23.687	0.766	0.766	0.000	0.000	0.000	0.000
220	H	224	LYS	1	0.872	0.940	25.962	-0.411	-0.411	0.000	0.000	0.000	0.000
221	H	225	LYS	1	0.988	0.984	28.062	-0.360	-0.360	0.000	0.000	0.000	0.000
222	H	226	VAL	0	-0.024	-0.009	28.880	-0.025	-0.025	0.000	0.000	0.000	0.000
223	H	227	GLU	-1	-0.967	-0.968	31.677	0.278	0.278	0.000	0.000	0.000	0.000
224	H	228	PRO	0	-0.011	-0.021	35.316	-0.006	-0.006	0.000	0.000	0.000	0.000
225	H	229	LYS	1	0.988	1.013	37.303	-0.205	-0.205	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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