FMO DATABASE

FMODB ID: 52GZZ

Calculation Name: 1H3P-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1H3P

Chain ID: H

ChEMBL ID:

UniProt ID: Q52L64

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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2209621.854023
FMO2-HF: Nuclear repulsion	2126823.724267
FMO2-HF: Total energy	-82798.129756
FMO2-MP2: Total energy	-83036.885412

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:GLU)

Summations of interaction energy for fragment #1(H:1:GLU)

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.
-17.622	-17.617	14.859	-8.04	-6.824	0.083

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.878 / q_NPA : -0.931

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	-0.083	-0.062	1.748	-30.875	-31.138	14.863	-7.964	-6.637	0.083
4	H	4	LEU	0	-0.013	-0.010	5.375	-5.752	-5.716	-0.001	-0.005	-0.030	0.000
5	H	5	VAL	0	0.019	0.014	7.686	-0.794	-0.794	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.795	-0.901	10.251	22.173	22.173	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.057	-0.039	13.987	-0.231	-0.231	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.034	0.010	16.674	-0.482	-0.482	0.000	0.000	0.000	0.000
9	H	9	GLY	0	-0.006	0.003	19.531	-0.728	-0.728	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.029	0.004	21.282	-0.004	-0.004	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.090	-0.041	23.843	-0.161	-0.161	0.000	0.000	0.000	0.000
12	H	12	VAL	0	0.004	0.007	27.600	-0.079	-0.079	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.930	0.970	29.795	-9.008	-9.008	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.079	0.019	33.248	0.088	0.088	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.074	-0.024	34.830	-0.157	-0.157	0.000	0.000	0.000	0.000
16	H	16	GLY	0	-0.011	0.002	32.888	-0.092	-0.092	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.001	-0.016	30.385	-0.079	-0.079	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.030	-0.014	24.087	-0.002	-0.002	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.824	0.911	22.414	-13.238	-13.238	0.000	0.000	0.000	0.000
20	H	20	LEU	0	0.004	0.015	19.453	0.360	0.360	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.015	-0.018	17.604	-0.181	-0.181	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.005	0.016	12.762	-0.043	-0.043	0.000	0.000	0.000	0.000
23	H	23	ALA	0	-0.002	0.023	11.116	-0.958	-0.958	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.019	0.014	9.936	2.626	2.626	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.013	-0.014	6.907	0.983	0.983	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.072	0.034	4.164	3.622	3.713	-0.001	-0.054	-0.036	0.000
27	H	27	PHE	0	0.006	0.000	4.792	-1.340	-1.268	-0.001	-0.012	-0.058	0.000
28	H	28	THR	0	0.015	0.013	7.771	-0.008	-0.008	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.049	0.032	11.160	-1.687	-1.687	0.000	0.000	0.000	0.000
30	H	30	SER	0	-0.005	-0.011	12.759	-0.743	-0.743	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.079	-0.041	14.339	-1.243	-1.243	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.040	-0.044	11.832	-0.054	-0.054	0.000	0.000	0.000	0.000
33	H	33	ALA	0	-0.008	0.015	15.672	-0.122	-0.122	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.038	-0.007	12.133	0.941	0.941	0.000	0.000	0.000	0.000
35	H	35	SER	0	0.076	-0.011	16.400	-1.386	-1.386	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.051	-0.015	16.839	1.270	1.270	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.032	-0.009	17.894	-0.988	-0.988	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.794	0.884	19.091	-10.923	-10.923	0.000	0.000	0.000	0.000
39	H	39	GLN	0	-0.006	0.002	20.002	0.222	0.222	0.000	0.000	0.000	0.000
40	H	40	SER	0	0.042	0.036	22.387	0.153	0.153	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.046	0.006	25.120	0.306	0.306	0.000	0.000	0.000	0.000
42	H	42	GLU	-1	-0.987	-0.994	26.854	9.882	9.882	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.878	0.934	22.445	-13.276	-13.276	0.000	0.000	0.000	0.000
44	H	44	ARG	1	0.876	0.937	24.562	-10.490	-10.490	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.002	-0.003	19.265	0.206	0.206	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.766	-0.865	22.917	10.439	10.439	0.000	0.000	0.000	0.000
47	H	47	TRP	0	0.001	0.000	20.793	0.131	0.131	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.009	-0.023	22.192	-0.525	-0.525	0.000	0.000	0.000	0.000
49	H	49	ALA	0	0.004	-0.005	22.430	-0.535	-0.535	0.000	0.000	0.000	0.000
50	H	50	GLU	-1	-0.857	-0.889	20.001	15.210	15.210	0.000	0.000	0.000	0.000
51	H	51	VAL	0	-0.017	-0.002	20.253	-0.676	-0.676	0.000	0.000	0.000	0.000
52	H	52	SER	0	0.032	-0.015	20.533	0.732	0.732	0.000	0.000	0.000	0.000
53	H	52	SER	0	0.018	0.011	18.624	0.031	0.031	0.000	0.000	0.000	0.000
54	H	53	ASP	-1	-0.802	-0.861	19.774	12.661	12.661	0.000	0.000	0.000	0.000
55	H	54	GLY	0	-0.056	-0.040	22.480	-0.253	-0.253	0.000	0.000	0.000	0.000
56	H	55	SER	0	-0.102	-0.067	23.840	-0.400	-0.400	0.000	0.000	0.000	0.000
57	H	56	TYR	0	0.015	0.006	25.800	-0.631	-0.631	0.000	0.000	0.000	0.000
58	H	57	ALA	0	-0.010	0.004	25.224	0.596	0.596	0.000	0.000	0.000	0.000
59	H	58	TYR	0	-0.010	-0.004	24.818	-0.658	-0.658	0.000	0.000	0.000	0.000
60	H	59	TYR	0	0.042	0.018	25.858	0.665	0.665	0.000	0.000	0.000	0.000
61	H	60	PRO	0	0.010	0.018	26.600	-0.359	-0.359	0.000	0.000	0.000	0.000
62	H	61	ASP	-1	-0.845	-0.923	29.564	9.236	9.236	0.000	0.000	0.000	0.000
63	H	62	THR	0	-0.064	-0.042	31.651	-0.095	-0.095	0.000	0.000	0.000	0.000
64	H	63	LEU	0	-0.056	-0.020	27.258	-0.123	-0.123	0.000	0.000	0.000	0.000
65	H	64	THR	0	-0.011	-0.005	30.487	0.216	0.216	0.000	0.000	0.000	0.000
66	H	65	GLY	0	0.019	0.013	31.829	-0.346	-0.346	0.000	0.000	0.000	0.000
67	H	66	ARG	1	0.756	0.853	31.509	-9.820	-9.820	0.000	0.000	0.000	0.000
68	H	67	PHE	0	0.018	0.003	25.642	0.261	0.261	0.000	0.000	0.000	0.000
69	H	68	THR	0	-0.004	-0.001	27.008	-0.309	-0.309	0.000	0.000	0.000	0.000
70	H	69	ILE	0	-0.032	0.007	20.040	0.383	0.383	0.000	0.000	0.000	0.000
71	H	70	SER	0	0.007	0.002	22.523	-0.324	-0.324	0.000	0.000	0.000	0.000
72	H	71	ARG	1	0.815	0.906	16.373	-15.977	-15.977	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.800	-0.886	19.273	14.033	14.033	0.000	0.000	0.000	0.000
74	H	73	ASN	0	0.022	-0.007	17.540	1.611	1.611	0.000	0.000	0.000	0.000
75	H	74	ALA	0	-0.025	0.012	17.264	0.541	0.541	0.000	0.000	0.000	0.000
76	H	75	LYS	1	0.843	0.894	17.638	-13.944	-13.944	0.000	0.000	0.000	0.000
77	H	76	ASN	0	-0.040	-0.012	12.934	1.288	1.288	0.000	0.000	0.000	0.000
78	H	77	THR	0	0.040	0.011	13.757	1.484	1.484	0.000	0.000	0.000	0.000
79	H	78	LEU	0	-0.024	-0.014	15.706	-1.202	-1.202	0.000	0.000	0.000	0.000
80	H	79	TYR	0	-0.028	-0.036	17.426	0.382	0.382	0.000	0.000	0.000	0.000
81	H	80	LEU	0	0.025	0.006	20.322	-0.292	-0.292	0.000	0.000	0.000	0.000
82	H	81	GLU	-1	-0.879	-0.917	22.576	11.815	11.815	0.000	0.000	0.000	0.000
83	H	82	MET	0	-0.015	0.008	24.148	-0.201	-0.201	0.000	0.000	0.000	0.000
84	H	82	THR	0	0.026	0.000	27.977	-0.154	-0.154	0.000	0.000	0.000	0.000
85	H	82	SER	0	-0.015	-0.018	31.696	0.001	0.001	0.000	0.000	0.000	0.000
86	H	82	LEU	0	-0.026	-0.001	27.743	-0.085	-0.085	0.000	0.000	0.000	0.000
87	H	83	ARG	1	0.902	0.934	31.862	-9.082	-9.082	0.000	0.000	0.000	0.000
88	H	84	SER	0	0.029	0.018	31.719	0.270	0.270	0.000	0.000	0.000	0.000
89	H	85	GLU	-1	-0.792	-0.900	31.214	9.355	9.355	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.768	-0.823	28.346	10.519	10.519	0.000	0.000	0.000	0.000
91	H	87	THR	0	-0.019	-0.002	26.972	0.549	0.549	0.000	0.000	0.000	0.000
92	H	88	ALA	0	0.003	-0.014	23.711	-0.181	-0.181	0.000	0.000	0.000	0.000
93	H	89	MET	0	-0.064	-0.007	16.280	-0.223	-0.223	0.000	0.000	0.000	0.000
94	H	90	TYR	0	0.004	-0.022	19.319	-0.301	-0.301	0.000	0.000	0.000	0.000
95	H	91	TYR	0	0.004	-0.016	14.495	0.646	0.646	0.000	0.000	0.000	0.000
96	H	93	ALA	0	0.009	-0.010	12.490	1.654	1.654	0.000	0.000	0.000	0.000
97	H	94	SER	0	0.006	-0.002	10.940	-1.646	-1.646	0.000	0.000	0.000	0.000
98	H	96	PHE	0	0.000	-0.025	12.948	0.479	0.479	0.000	0.000	0.000	0.000
99	H	97	ASN	0	-0.060	-0.026	13.545	-1.395	-1.395	0.000	0.000	0.000	0.000
100	H	98	TRP	0	0.049	0.008	12.598	1.233	1.233	0.000	0.000	0.000	0.000
101	H	99	ASP	-1	-0.836	-0.890	11.408	20.554	20.554	0.000	0.000	0.000	0.000
102	H	100	VAL	0	-0.029	-0.018	7.286	2.142	2.142	0.000	0.000	0.000	0.000
103	H	101	ALA	0	-0.016	0.027	9.448	0.524	0.524	0.000	0.000	0.000	0.000
104	H	102	TYR	0	0.021	0.000	4.732	-0.591	-0.522	-0.001	-0.005	-0.063	0.000
105	H	103	TRP	0	-0.010	-0.019	9.065	-2.482	-2.482	0.000	0.000	0.000	0.000
106	H	104	GLY	0	0.078	0.054	9.306	2.304	2.304	0.000	0.000	0.000	0.000
107	H	105	GLN	0	-0.046	-0.033	9.905	-1.484	-1.484	0.000	0.000	0.000	0.000
108	H	106	GLY	0	-0.018	-0.004	11.826	-1.900	-1.900	0.000	0.000	0.000	0.000
109	H	107	THR	0	-0.016	-0.010	14.863	0.157	0.157	0.000	0.000	0.000	0.000
110	H	108	LEU	0	-0.037	-0.025	17.347	-0.691	-0.691	0.000	0.000	0.000	0.000
111	H	109	VAL	0	-0.027	0.004	20.752	-0.089	-0.089	0.000	0.000	0.000	0.000
112	H	110	THR	0	-0.025	-0.018	23.883	-0.335	-0.335	0.000	0.000	0.000	0.000
113	H	111	VAL	0	0.010	0.019	27.167	-0.148	-0.148	0.000	0.000	0.000	0.000
114	H	112	SER	0	0.035	0.007	30.253	-0.387	-0.387	0.000	0.000	0.000	0.000
115	H	113	ALA	0	0.009	-0.007	33.028	0.063	0.063	0.000	0.000	0.000	0.000
116	H	114	ALA	0	-0.007	0.011	33.756	-0.125	-0.125	0.000	0.000	0.000	0.000
117	H	115	LYS	1	0.922	0.952	33.648	-8.926	-8.926	0.000	0.000	0.000	0.000
118	H	116	THR	0	0.030	0.008	28.403	-0.069	-0.069	0.000	0.000	0.000	0.000
119	H	117	THR	0	-0.057	-0.024	31.131	-0.292	-0.292	0.000	0.000	0.000	0.000
120	H	118	PRO	0	0.028	0.013	29.218	0.188	0.188	0.000	0.000	0.000	0.000
121	H	119	PRO	0	0.009	0.018	27.113	-0.296	-0.296	0.000	0.000	0.000	0.000
122	H	120	SER	0	-0.037	-0.004	30.398	-0.166	-0.166	0.000	0.000	0.000	0.000
123	H	121	VAL	0	0.010	0.000	28.508	0.006	0.006	0.000	0.000	0.000	0.000
124	H	122	TYR	0	-0.013	-0.009	31.645	-0.217	-0.217	0.000	0.000	0.000	0.000
125	H	123	PRO	0	0.027	0.017	33.213	0.223	0.223	0.000	0.000	0.000	0.000
126	H	124	LEU	0	-0.052	-0.008	33.572	-0.286	-0.286	0.000	0.000	0.000	0.000
127	H	125	ALA	0	0.029	0.011	35.250	0.130	0.130	0.000	0.000	0.000	0.000
128	H	126	PRO	0	0.018	-0.007	37.143	-0.133	-0.133	0.000	0.000	0.000	0.000
129	H	127	GLY	0	0.050	0.028	39.610	0.033	0.033	0.000	0.000	0.000	0.000
130	H	128	SER	0	-0.046	-0.029	43.024	-0.151	-0.151	0.000	0.000	0.000	0.000
131	H	129	LEU	0	0.051	0.038	46.102	0.042	0.042	0.000	0.000	0.000	0.000
132	H	130	ALA	0	0.013	0.016	46.205	0.154	0.154	0.000	0.000	0.000	0.000
133	H	131	GLN	0	-0.037	-0.019	45.209	-0.149	-0.149	0.000	0.000	0.000	0.000
134	H	132	THR	0	0.024	0.007	42.205	0.187	0.187	0.000	0.000	0.000	0.000
135	H	133	ASN	0	-0.021	-0.012	39.742	-0.096	-0.096	0.000	0.000	0.000	0.000
136	H	134	SER	0	0.018	0.026	37.594	0.104	0.104	0.000	0.000	0.000	0.000
137	H	135	MET	0	0.014	0.012	31.115	0.153	0.153	0.000	0.000	0.000	0.000
138	H	136	VAL	0	-0.017	0.002	34.064	-0.244	-0.244	0.000	0.000	0.000	0.000
139	H	137	THR	0	-0.005	-0.014	31.738	0.253	0.253	0.000	0.000	0.000	0.000
140	H	138	LEU	0	-0.067	-0.023	31.209	-0.287	-0.287	0.000	0.000	0.000	0.000
141	H	139	GLY	0	0.085	0.009	31.021	0.207	0.207	0.000	0.000	0.000	0.000
142	H	140	CYS	0	-0.063	-0.023	25.680	0.352	0.352	0.000	0.000	0.000	0.000
143	H	141	LEU	0	-0.025	0.012	30.201	0.185	0.185	0.000	0.000	0.000	0.000
144	H	142	VAL	0	0.012	0.023	27.078	-0.097	-0.097	0.000	0.000	0.000	0.000
145	H	143	LYS	1	0.976	0.966	30.321	-8.396	-8.396	0.000	0.000	0.000	0.000
146	H	144	GLY	0	0.004	0.003	32.957	0.026	0.026	0.000	0.000	0.000	0.000
147	H	145	TYR	0	-0.012	-0.018	26.566	-0.127	-0.127	0.000	0.000	0.000	0.000
148	H	146	PHE	0	0.043	0.057	29.541	-0.013	-0.013	0.000	0.000	0.000	0.000
149	H	147	PRO	0	-0.007	-0.015	25.836	-0.081	-0.081	0.000	0.000	0.000	0.000
150	H	148	GLU	-1	-0.769	-0.873	24.256	12.259	12.259	0.000	0.000	0.000	0.000
151	H	149	PRO	0	-0.008	-0.017	19.633	0.098	0.098	0.000	0.000	0.000	0.000
152	H	150	VAL	0	0.038	-0.010	22.693	-0.156	-0.156	0.000	0.000	0.000	0.000
153	H	151	THR	0	-0.029	0.004	17.287	0.216	0.216	0.000	0.000	0.000	0.000
154	H	152	VAL	0	-0.025	-0.021	20.514	-0.336	-0.336	0.000	0.000	0.000	0.000
155	H	153	THR	0	0.021	0.017	17.913	0.526	0.526	0.000	0.000	0.000	0.000
156	H	154	TRP	0	0.009	0.009	21.300	-0.721	-0.721	0.000	0.000	0.000	0.000
157	H	155	ASN	0	0.001	-0.018	22.319	0.184	0.184	0.000	0.000	0.000	0.000
158	H	156	SER	0	0.006	-0.012	18.781	0.239	0.239	0.000	0.000	0.000	0.000
159	H	157	GLY	0	-0.003	0.006	17.982	0.907	0.907	0.000	0.000	0.000	0.000
160	H	158	SER	0	-0.042	-0.004	18.849	-0.092	-0.092	0.000	0.000	0.000	0.000
161	H	159	LEU	0	-0.035	-0.018	20.213	-0.137	-0.137	0.000	0.000	0.000	0.000
162	H	160	SER	0	0.017	0.009	17.836	0.057	0.057	0.000	0.000	0.000	0.000
163	H	163	GLY	0	0.033	0.008	24.370	0.070	0.070	0.000	0.000	0.000	0.000
164	H	164	VAL	0	-0.024	-0.005	22.659	-0.486	-0.486	0.000	0.000	0.000	0.000
165	H	165	HIS	0	0.018	0.023	24.273	0.321	0.321	0.000	0.000	0.000	0.000
166	H	166	THR	0	0.010	0.012	23.175	-0.543	-0.543	0.000	0.000	0.000	0.000
167	H	167	PHE	0	-0.009	0.004	25.296	0.227	0.227	0.000	0.000	0.000	0.000
168	H	168	PRO	0	0.047	0.012	26.594	0.133	0.133	0.000	0.000	0.000	0.000
169	H	169	ALA	0	0.001	0.010	27.730	-0.384	-0.384	0.000	0.000	0.000	0.000
170	H	170	VAL	0	-0.036	-0.018	29.606	-0.092	-0.092	0.000	0.000	0.000	0.000
171	H	171	LEU	0	-0.028	-0.009	32.480	-0.010	-0.010	0.000	0.000	0.000	0.000
172	H	172	GLN	0	-0.011	-0.021	34.262	-0.341	-0.341	0.000	0.000	0.000	0.000
173	H	173	SER	0	-0.026	-0.009	37.600	-0.052	-0.052	0.000	0.000	0.000	0.000
174	H	174	ASP	-1	-0.910	-0.961	35.321	8.665	8.665	0.000	0.000	0.000	0.000
175	H	175	LEU	0	-0.029	-0.005	33.539	0.195	0.195	0.000	0.000	0.000	0.000
176	H	176	TYR	0	0.021	0.018	29.703	-0.150	-0.150	0.000	0.000	0.000	0.000
177	H	177	THR	0	-0.029	-0.029	31.630	-0.148	-0.148	0.000	0.000	0.000	0.000
178	H	178	LEU	0	0.030	0.033	25.312	-0.106	-0.106	0.000	0.000	0.000	0.000
179	H	179	SER	0	-0.009	-0.011	29.802	-0.307	-0.307	0.000	0.000	0.000	0.000
180	H	180	SER	0	0.007	-0.015	25.415	0.291	0.291	0.000	0.000	0.000	0.000
181	H	181	SER	0	0.017	0.002	28.196	-0.282	-0.282	0.000	0.000	0.000	0.000
182	H	182	VAL	0	0.021	-0.005	26.202	0.430	0.430	0.000	0.000	0.000	0.000
183	H	183	THR	0	-0.042	-0.008	28.154	-0.547	-0.547	0.000	0.000	0.000	0.000
184	H	184	VAL	0	-0.002	0.005	28.102	0.422	0.422	0.000	0.000	0.000	0.000
185	H	185	PRO	0	0.046	0.012	30.234	-0.322	-0.322	0.000	0.000	0.000	0.000
186	H	186	SER	0	-0.009	-0.036	33.346	-0.009	-0.009	0.000	0.000	0.000	0.000
187	H	187	SER	0	-0.012	0.000	35.793	-0.066	-0.066	0.000	0.000	0.000	0.000
188	H	188	PRO	0	0.061	0.040	31.323	-0.099	-0.099	0.000	0.000	0.000	0.000
189	H	189	ARG	1	0.912	1.033	32.793	-9.060	-9.060	0.000	0.000	0.000	0.000
190	H	190	PRO	0	-0.074	-0.070	34.679	-0.147	-0.147	0.000	0.000	0.000	0.000
191	H	191	SER	0	-0.037	-0.022	35.687	0.054	0.054	0.000	0.000	0.000	0.000
192	H	192	GLU	-1	-0.868	-0.936	30.750	10.349	10.349	0.000	0.000	0.000	0.000
193	H	193	THR	0	-0.002	-0.023	29.895	-0.255	-0.255	0.000	0.000	0.000	0.000
194	H	194	VAL	0	0.028	0.013	28.713	0.313	0.313	0.000	0.000	0.000	0.000
195	H	195	THR	0	-0.014	-0.012	26.482	-0.568	-0.568	0.000	0.000	0.000	0.000
196	H	197	ASN	0	-0.023	-0.041	21.800	-0.045	-0.045	0.000	0.000	0.000	0.000
197	H	198	VAL	0	0.010	0.011	22.450	0.478	0.478	0.000	0.000	0.000	0.000
198	H	199	ALA	0	0.024	0.006	20.367	0.032	0.032	0.000	0.000	0.000	0.000
199	H	200	HIS	0	0.012	0.024	22.437	-0.032	-0.032	0.000	0.000	0.000	0.000
200	H	201	PRO	0	0.061	0.028	19.343	-0.341	-0.341	0.000	0.000	0.000	0.000
201	H	202	ALA	0	0.006	0.019	21.485	-0.202	-0.202	0.000	0.000	0.000	0.000
202	H	203	SER	0	-0.018	-0.048	24.385	-0.413	-0.413	0.000	0.000	0.000	0.000
203	H	204	SER	0	-0.042	-0.019	22.802	-0.096	-0.096	0.000	0.000	0.000	0.000
204	H	205	THR	0	-0.015	0.000	23.867	-0.201	-0.201	0.000	0.000	0.000	0.000
205	H	206	LYS	1	0.925	0.958	20.780	-13.590	-13.590	0.000	0.000	0.000	0.000
206	H	207	VAL	0	-0.027	-0.012	24.216	-0.504	-0.504	0.000	0.000	0.000	0.000
207	H	208	ASP	-1	-0.828	-0.902	24.466	13.507	13.507	0.000	0.000	0.000	0.000
208	H	209	LYS	1	0.881	0.930	27.359	-10.038	-10.038	0.000	0.000	0.000	0.000
209	H	210	LYS	1	0.981	0.977	30.130	-9.465	-9.465	0.000	0.000	0.000	0.000
210	H	211	ILE	0	-0.024	-0.024	30.888	-0.355	-0.355	0.000	0.000	0.000	0.000
211	H	212	VAL	0	0.031	0.018	33.904	0.011	0.011	0.000	0.000	0.000	0.000
212	H	213	PRO	0	-0.059	-0.022	37.329	-0.003	-0.003	0.000	0.000	0.000	0.000
213	H	214	ARG	1	0.855	0.909	39.909	-7.954	-7.954	0.000	0.000	0.000	0.000
214	H	215	ASP	-1	-0.829	-0.893	41.863	6.942	6.942	0.000	0.000	0.000	0.000
215	H	216	CYS	0	-0.073	-0.036	45.334	-0.014	-0.014	0.000	0.000	0.000	0.000

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