FMO DATABASE

FMODB ID: 49YMN

Calculation Name: 1E6O-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1E6O

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	OptAll
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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2217239.74159
FMO2-HF: Nuclear repulsion	2133974.138437
FMO2-HF: Total energy	-83265.603153
FMO2-MP2: Total energy	-83506.49581

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.
-83.355	-80.343	0.471	-1.273	-2.21	0.002

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 : -0.908 / q_NPA : -0.964

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	-0.005	0.000	2.750	-7.867	-5.755	0.124	-0.832	-1.404	0.002
4	H	4	LEU	0	-0.037	-0.024	6.175	-0.711	-0.711	0.000	0.000	0.000	0.000
5	H	5	GLN	0	0.066	0.045	9.945	-0.693	-0.693	0.000	0.000	0.000	0.000
6	H	6	GLN	0	-0.008	-0.033	11.759	-0.388	-0.388	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.002	0.008	15.493	0.149	0.149	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.023	0.020	18.693	0.184	0.184	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.038	-0.019	20.746	-0.094	-0.094	0.000	0.000	0.000	0.000
10	H	10	GLU	-1	-0.899	-0.954	24.003	11.615	11.615	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.041	-0.023	26.736	-0.219	-0.219	0.000	0.000	0.000	0.000
12	H	12	ALA	0	0.021	0.020	30.587	-0.092	-0.092	0.000	0.000	0.000	0.000
13	H	13	ARG	1	0.851	0.898	32.694	-8.522	-8.522	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.032	-0.006	36.098	0.124	0.124	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.010	0.005	37.998	-0.129	-0.129	0.000	0.000	0.000	0.000
16	H	16	ALA	0	-0.029	-0.001	34.773	0.017	0.017	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.036	-0.021	31.755	0.082	0.082	0.000	0.000	0.000	0.000
18	H	18	VAL	0	0.040	0.019	26.567	-0.023	-0.023	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.896	0.943	23.746	-11.395	-11.395	0.000	0.000	0.000	0.000
20	H	20	MET	0	0.045	0.056	21.317	0.306	0.306	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.007	-0.018	18.073	0.135	0.135	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.015	-0.002	14.145	0.140	0.140	0.000	0.000	0.000	0.000
23	H	23	LYS	1	0.870	0.940	10.838	-24.537	-24.537	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.002	0.008	9.774	1.162	1.162	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.030	-0.025	5.766	0.504	0.504	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.104	0.043	2.777	-0.876	-0.510	0.338	-0.375	-0.329	0.002
27	H	27	TYR	0	-0.012	-0.010	3.413	-1.063	-0.607	0.010	-0.062	-0.404	-0.002
28	H	28	THR	0	0.028	0.009	6.268	-0.288	-0.288	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.021	0.010	10.054	-1.664	-1.664	0.000	0.000	0.000	0.000
30	H	30	THR	0	0.031	-0.011	11.711	-0.681	-0.681	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.054	-0.016	12.163	-0.788	-0.788	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.003	-0.001	9.999	-0.040	-0.040	0.000	0.000	0.000	0.000
33	H	33	THR	0	-0.032	-0.004	14.171	-0.300	-0.300	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.001	0.006	12.051	0.717	0.717	0.000	0.000	0.000	0.000
35	H	35	HIS	0	-0.014	-0.011	16.340	-1.286	-1.286	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.011	-0.004	17.767	0.749	0.749	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.007	-0.003	19.938	-0.549	-0.549	0.000	0.000	0.000	0.000
38	H	38	LYS	1	0.854	0.941	22.085	-9.580	-9.580	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.029	0.017	23.169	0.407	0.407	0.000	0.000	0.000	0.000
40	H	40	ARG	1	0.822	0.902	25.632	-8.822	-8.822	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.038	0.012	28.614	0.154	0.154	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.016	0.005	29.474	-0.275	-0.275	0.000	0.000	0.000	0.000
43	H	43	GLN	0	-0.020	0.002	29.447	-0.310	-0.310	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.032	0.018	27.602	0.344	0.344	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.011	0.000	21.760	0.058	0.058	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.813	-0.894	25.599	9.295	9.295	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.003	0.002	21.653	0.063	0.063	0.000	0.000	0.000	0.000
48	H	48	ILE	0	-0.003	0.003	23.577	-0.494	-0.494	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.050	0.002	23.707	-0.526	-0.526	0.000	0.000	0.000	0.000
50	H	50	TYR	0	-0.064	-0.021	19.975	0.504	0.504	0.000	0.000	0.000	0.000
51	H	51	ILE	0	0.026	0.009	18.922	-0.596	-0.596	0.000	0.000	0.000	0.000
52	H	52	ASN	0	0.040	0.037	18.967	1.468	1.468	0.000	0.000	0.000	0.000
53	H	53	PRO	0	0.002	-0.004	15.794	-0.578	-0.578	0.000	0.000	0.000	0.000
54	H	54	SER	0	-0.045	-0.026	18.512	-0.286	-0.286	0.000	0.000	0.000	0.000
55	H	55	SER	0	-0.029	-0.021	19.601	-0.445	-0.445	0.000	0.000	0.000	0.000
56	H	56	GLY	0	-0.018	0.005	22.234	-0.497	-0.497	0.000	0.000	0.000	0.000
57	H	57	TYR	0	0.024	0.017	23.922	-0.271	-0.271	0.000	0.000	0.000	0.000
58	H	58	SER	0	0.023	0.004	23.394	0.466	0.466	0.000	0.000	0.000	0.000
59	H	59	ASN	0	-0.012	0.006	24.850	-0.715	-0.715	0.000	0.000	0.000	0.000
60	H	60	TYR	0	0.033	0.009	25.521	0.441	0.441	0.000	0.000	0.000	0.000
61	H	61	ASN	0	-0.011	-0.011	27.847	-0.630	-0.630	0.000	0.000	0.000	0.000
62	H	62	GLN	0	0.050	0.025	29.590	0.084	0.084	0.000	0.000	0.000	0.000
63	H	63	LYS	1	0.834	0.898	31.993	-9.275	-9.275	0.000	0.000	0.000	0.000
64	H	64	PHE	0	-0.016	-0.024	29.004	-0.018	-0.018	0.000	0.000	0.000	0.000
65	H	65	LYS	1	0.912	0.964	30.678	-8.899	-8.899	0.000	0.000	0.000	0.000
66	H	66	ASP	-1	-0.844	-0.900	32.396	8.428	8.428	0.000	0.000	0.000	0.000
67	H	67	LYS	1	0.726	0.873	31.553	-8.956	-8.956	0.000	0.000	0.000	0.000
68	H	68	ALA	0	0.002	-0.011	27.039	0.191	0.191	0.000	0.000	0.000	0.000
69	H	69	THR	0	-0.034	-0.019	27.513	-0.239	-0.239	0.000	0.000	0.000	0.000
70	H	70	LEU	0	-0.025	0.008	22.136	0.328	0.328	0.000	0.000	0.000	0.000
71	H	71	THR	0	-0.002	-0.008	22.648	-0.213	-0.213	0.000	0.000	0.000	0.000
72	H	72	ALA	0	-0.005	-0.018	18.347	0.636	0.636	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.739	-0.800	18.485	14.984	14.984	0.000	0.000	0.000	0.000
74	H	74	LYS	1	0.974	0.985	16.599	-16.002	-16.002	0.000	0.000	0.000	0.000
75	H	75	SER	0	-0.088	-0.057	15.905	1.021	1.021	0.000	0.000	0.000	0.000
76	H	76	SER	0	0.001	-0.027	15.712	1.052	1.052	0.000	0.000	0.000	0.000
77	H	77	SER	0	-0.050	-0.024	11.856	1.875	1.875	0.000	0.000	0.000	0.000
78	H	78	THR	0	0.017	0.008	12.810	1.789	1.789	0.000	0.000	0.000	0.000
79	H	79	ALA	0	0.000	0.001	15.460	-0.983	-0.983	0.000	0.000	0.000	0.000
80	H	80	TYR	0	-0.001	-0.024	17.540	0.272	0.272	0.000	0.000	0.000	0.000
81	H	81	MET	0	-0.006	0.014	20.694	-0.303	-0.303	0.000	0.000	0.000	0.000
82	H	82	GLN	0	0.008	0.004	23.296	0.138	0.138	0.000	0.000	0.000	0.000
83	H	83	LEU	0	-0.005	0.001	26.596	-0.050	-0.050	0.000	0.000	0.000	0.000
84	H	84	SER	0	0.009	-0.018	29.233	-0.167	-0.167	0.000	0.000	0.000	0.000
85	H	85	SER	0	0.058	0.023	33.034	-0.060	-0.060	0.000	0.000	0.000	0.000
86	H	86	LEU	0	-0.052	-0.014	30.620	-0.059	-0.059	0.000	0.000	0.000	0.000
87	H	87	THR	0	0.024	-0.008	34.558	-0.325	-0.325	0.000	0.000	0.000	0.000
88	H	88	SER	0	0.097	0.039	34.562	0.197	0.197	0.000	0.000	0.000	0.000
89	H	89	GLU	-1	-0.808	-0.880	34.300	8.577	8.577	0.000	0.000	0.000	0.000
90	H	90	ASP	-1	-0.832	-0.902	30.812	9.427	9.427	0.000	0.000	0.000	0.000
91	H	91	SER	0	0.016	0.017	29.648	0.381	0.381	0.000	0.000	0.000	0.000
92	H	92	ALA	0	-0.041	-0.025	26.884	-0.191	-0.191	0.000	0.000	0.000	0.000
93	H	93	VAL	0	0.015	0.030	21.169	0.146	0.146	0.000	0.000	0.000	0.000
94	H	94	TYR	0	-0.005	-0.033	22.081	-0.315	-0.315	0.000	0.000	0.000	0.000
95	H	95	TYR	0	0.010	-0.002	17.205	0.555	0.555	0.000	0.000	0.000	0.000
96	H	97	SER	0	0.012	-0.014	13.536	0.473	0.473	0.000	0.000	0.000	0.000
97	H	98	ARG	1	0.881	0.931	6.977	-27.118	-27.118	0.000	0.000	0.000	0.000
98	H	99	PRO	0	-0.060	-0.001	11.723	1.083	1.083	0.000	0.000	0.000	0.000
99	H	100	VAL	0	-0.014	-0.005	10.695	0.182	0.182	0.000	0.000	0.000	0.000
100	H	101	VAL	0	-0.019	-0.013	13.661	-0.717	-0.717	0.000	0.000	0.000	0.000
101	H	102	ARG	1	0.882	0.927	11.108	-19.003	-19.003	0.000	0.000	0.000	0.000
102	H	103	LEU	0	0.027	0.018	18.419	-0.418	-0.418	0.000	0.000	0.000	0.000
103	H	104	GLY	0	0.045	0.022	20.392	-0.631	-0.631	0.000	0.000	0.000	0.000
104	H	105	TYR	0	0.001	0.004	17.671	0.362	0.362	0.000	0.000	0.000	0.000
105	H	106	ASN	0	-0.018	-0.017	15.686	-0.322	-0.322	0.000	0.000	0.000	0.000
106	H	107	PHE	0	0.038	0.010	14.290	0.953	0.953	0.000	0.000	0.000	0.000
107	H	108	ASP	-1	-0.751	-0.865	10.594	22.440	22.440	0.000	0.000	0.000	0.000
108	H	109	TYR	0	0.016	0.015	5.322	1.423	1.501	-0.001	-0.004	-0.073	0.000
109	H	110	TRP	0	-0.024	-0.026	10.256	-1.960	-1.960	0.000	0.000	0.000	0.000
110	H	111	GLY	0	0.044	0.029	10.732	1.613	1.613	0.000	0.000	0.000	0.000
111	H	112	GLN	0	-0.025	-0.007	12.835	0.178	0.178	0.000	0.000	0.000	0.000
112	H	113	GLY	0	-0.010	0.000	14.549	-0.879	-0.879	0.000	0.000	0.000	0.000
113	H	114	SER	0	-0.029	-0.024	17.929	0.366	0.366	0.000	0.000	0.000	0.000
114	H	115	THR	0	0.005	-0.007	20.832	-0.193	-0.193	0.000	0.000	0.000	0.000
115	H	116	LEU	0	0.004	0.021	24.208	-0.091	-0.091	0.000	0.000	0.000	0.000
116	H	117	THR	0	-0.012	-0.011	27.161	-0.255	-0.255	0.000	0.000	0.000	0.000
117	H	118	VAL	0	-0.021	-0.010	30.774	0.009	0.009	0.000	0.000	0.000	0.000
118	H	119	SER	0	0.051	0.023	33.895	-0.258	-0.258	0.000	0.000	0.000	0.000
119	H	120	SER	0	0.021	0.006	37.107	0.163	0.163	0.000	0.000	0.000	0.000
120	H	121	ALA	0	0.038	0.038	38.018	-0.067	-0.067	0.000	0.000	0.000	0.000
121	H	122	LYS	1	0.953	0.982	37.488	-7.150	-7.150	0.000	0.000	0.000	0.000
122	H	123	THR	0	0.027	0.005	33.525	-0.048	-0.048	0.000	0.000	0.000	0.000
123	H	124	THR	0	-0.070	-0.028	36.018	-0.294	-0.294	0.000	0.000	0.000	0.000
124	H	125	PRO	0	0.050	0.019	35.706	0.171	0.171	0.000	0.000	0.000	0.000
125	H	126	PRO	0	-0.026	0.010	34.256	-0.198	-0.198	0.000	0.000	0.000	0.000
126	H	127	SER	0	0.013	0.012	37.343	-0.098	-0.098	0.000	0.000	0.000	0.000
127	H	128	VAL	0	-0.007	-0.009	36.615	0.041	0.041	0.000	0.000	0.000	0.000
128	H	129	TYR	0	-0.015	-0.013	39.821	-0.114	-0.114	0.000	0.000	0.000	0.000
129	H	130	PRO	0	0.029	0.016	41.468	0.150	0.150	0.000	0.000	0.000	0.000
130	H	131	LEU	0	-0.052	-0.026	40.976	-0.169	-0.169	0.000	0.000	0.000	0.000
131	H	132	ALA	0	0.045	0.025	43.608	0.105	0.105	0.000	0.000	0.000	0.000
132	H	133	PRO	0	0.006	0.010	45.396	-0.106	-0.106	0.000	0.000	0.000	0.000
133	H	134	GLY	0	0.042	0.022	48.035	-0.071	-0.071	0.000	0.000	0.000	0.000
134	H	135	SER	0	-0.022	-0.029	51.576	-0.128	-0.128	0.000	0.000	0.000	0.000
135	H	136	ALA	0	-0.009	-0.003	52.151	-0.034	-0.034	0.000	0.000	0.000	0.000
136	H	137	ALA	0	-0.009	-0.012	47.675	-0.017	-0.017	0.000	0.000	0.000	0.000
137	H	138	GLN	0	-0.006	0.005	49.360	0.117	0.117	0.000	0.000	0.000	0.000
138	H	139	THR	0	0.004	-0.008	51.393	-0.034	-0.034	0.000	0.000	0.000	0.000
139	H	140	ASN	0	-0.031	0.011	46.769	-0.136	-0.136	0.000	0.000	0.000	0.000
140	H	141	SER	0	0.047	0.020	46.616	0.056	0.056	0.000	0.000	0.000	0.000
141	H	142	MET	0	-0.035	0.013	41.943	0.161	0.161	0.000	0.000	0.000	0.000
142	H	143	VAL	0	0.023	0.019	43.312	-0.133	-0.133	0.000	0.000	0.000	0.000
143	H	144	THR	0	0.010	-0.003	40.142	0.231	0.231	0.000	0.000	0.000	0.000
144	H	145	LEU	0	-0.009	0.014	40.169	-0.190	-0.190	0.000	0.000	0.000	0.000
145	H	146	GLY	0	0.050	0.002	38.680	0.184	0.184	0.000	0.000	0.000	0.000
146	H	147	CYS	0	-0.079	0.003	34.364	0.078	0.078	0.000	0.000	0.000	0.000
147	H	148	LEU	0	0.016	0.023	37.866	0.133	0.133	0.000	0.000	0.000	0.000
148	H	149	VAL	0	-0.007	-0.008	34.111	-0.042	-0.042	0.000	0.000	0.000	0.000
149	H	150	LYS	1	0.919	0.940	37.351	-7.121	-7.121	0.000	0.000	0.000	0.000
150	H	151	GLY	0	0.004	0.007	39.673	-0.018	-0.018	0.000	0.000	0.000	0.000
151	H	152	TYR	0	-0.011	-0.019	32.234	-0.165	-0.165	0.000	0.000	0.000	0.000
152	H	153	PHE	0	0.026	0.009	34.832	0.014	0.014	0.000	0.000	0.000	0.000
153	H	154	PRO	0	0.014	0.015	30.380	-0.089	-0.089	0.000	0.000	0.000	0.000
154	H	155	GLU	-1	-0.776	-0.876	28.999	9.979	9.979	0.000	0.000	0.000	0.000
155	H	156	PRO	0	-0.043	-0.016	24.775	0.118	0.118	0.000	0.000	0.000	0.000
156	H	157	VAL	0	0.007	-0.007	28.027	-0.017	-0.017	0.000	0.000	0.000	0.000
157	H	158	THR	0	-0.034	-0.018	24.541	0.363	0.363	0.000	0.000	0.000	0.000
158	H	159	VAL	0	-0.024	-0.025	27.691	-0.273	-0.273	0.000	0.000	0.000	0.000
159	H	160	THR	0	-0.018	-0.004	26.497	0.363	0.363	0.000	0.000	0.000	0.000
160	H	161	TRP	0	0.010	0.002	29.588	-0.435	-0.435	0.000	0.000	0.000	0.000
161	H	162	ASN	0	0.027	-0.007	31.266	0.179	0.179	0.000	0.000	0.000	0.000
162	H	163	SER	0	-0.021	-0.014	28.892	0.030	0.030	0.000	0.000	0.000	0.000
163	H	164	GLY	0	0.010	0.013	27.001	0.481	0.481	0.000	0.000	0.000	0.000
164	H	165	SER	0	-0.056	-0.033	27.913	0.099	0.099	0.000	0.000	0.000	0.000
165	H	166	LEU	0	-0.037	-0.010	30.603	-0.289	-0.289	0.000	0.000	0.000	0.000
166	H	167	SER	0	0.034	-0.002	27.721	0.105	0.105	0.000	0.000	0.000	0.000
167	H	168	SER	0	0.007	-0.006	29.822	-0.085	-0.085	0.000	0.000	0.000	0.000
168	H	169	GLY	0	0.049	0.039	31.052	-0.135	-0.135	0.000	0.000	0.000	0.000
169	H	170	VAL	0	-0.067	-0.021	30.817	-0.266	-0.266	0.000	0.000	0.000	0.000
170	H	171	HIS	0	0.009	0.019	31.882	0.251	0.251	0.000	0.000	0.000	0.000
171	H	172	THR	0	0.013	0.000	30.312	-0.341	-0.341	0.000	0.000	0.000	0.000
172	H	173	PHE	0	-0.022	0.007	31.500	0.181	0.181	0.000	0.000	0.000	0.000
173	H	174	PRO	0	0.017	-0.008	31.127	0.117	0.117	0.000	0.000	0.000	0.000
174	H	175	ALA	0	0.002	0.017	31.976	-0.282	-0.282	0.000	0.000	0.000	0.000
175	H	176	VAL	0	-0.025	-0.013	33.907	0.002	0.002	0.000	0.000	0.000	0.000
176	H	177	LEU	0	-0.028	-0.008	36.567	-0.010	-0.010	0.000	0.000	0.000	0.000
177	H	178	GLN	0	0.021	0.001	38.576	-0.142	-0.142	0.000	0.000	0.000	0.000
178	H	179	SER	0	-0.016	-0.017	42.226	0.003	0.003	0.000	0.000	0.000	0.000
179	H	180	ASP	-1	-0.904	-0.956	40.132	7.482	7.482	0.000	0.000	0.000	0.000
180	H	181	LEU	0	-0.040	-0.004	38.808	0.170	0.170	0.000	0.000	0.000	0.000
181	H	182	TYR	0	0.013	0.008	32.966	-0.067	-0.067	0.000	0.000	0.000	0.000
182	H	183	THR	0	-0.034	-0.032	37.040	-0.215	-0.215	0.000	0.000	0.000	0.000
183	H	184	LEU	0	0.021	0.034	31.563	0.030	0.030	0.000	0.000	0.000	0.000
184	H	185	SER	0	0.019	0.002	35.875	-0.118	-0.118	0.000	0.000	0.000	0.000
185	H	186	SER	0	0.013	-0.003	32.820	0.214	0.214	0.000	0.000	0.000	0.000
186	H	187	SER	0	-0.003	-0.011	35.220	-0.314	-0.314	0.000	0.000	0.000	0.000
187	H	188	VAL	0	0.014	0.004	34.904	0.284	0.284	0.000	0.000	0.000	0.000
188	H	189	THR	0	-0.018	-0.011	36.766	-0.210	-0.210	0.000	0.000	0.000	0.000
189	H	190	VAL	0	-0.003	-0.003	37.480	0.245	0.245	0.000	0.000	0.000	0.000
190	H	191	PRO	0	0.064	0.014	39.538	-0.201	-0.201	0.000	0.000	0.000	0.000
191	H	192	SER	0	-0.007	-0.014	42.713	0.015	0.015	0.000	0.000	0.000	0.000
192	H	193	SER	0	0.022	0.017	44.101	-0.085	-0.085	0.000	0.000	0.000	0.000
193	H	194	THR	0	-0.058	-0.031	39.601	0.048	0.048	0.000	0.000	0.000	0.000
194	H	195	TRP	0	0.011	-0.003	42.502	0.055	0.055	0.000	0.000	0.000	0.000
195	H	196	PRO	0	-0.020	-0.024	44.469	-0.088	-0.088	0.000	0.000	0.000	0.000
196	H	197	SER	0	-0.063	-0.039	45.640	0.023	0.023	0.000	0.000	0.000	0.000
197	H	198	GLU	-1	-0.822	-0.910	40.982	7.710	7.710	0.000	0.000	0.000	0.000
198	H	199	THR	0	-0.073	-0.028	39.074	-0.117	-0.117	0.000	0.000	0.000	0.000
199	H	200	VAL	0	0.025	0.030	37.440	0.238	0.238	0.000	0.000	0.000	0.000
200	H	201	THR	0	0.015	-0.007	35.650	-0.308	-0.308	0.000	0.000	0.000	0.000
201	H	203	ASN	0	0.019	-0.002	30.560	-0.048	-0.048	0.000	0.000	0.000	0.000
202	H	204	VAL	0	0.000	-0.003	31.351	0.194	0.194	0.000	0.000	0.000	0.000
203	H	205	ALA	0	-0.002	-0.006	28.261	-0.089	-0.089	0.000	0.000	0.000	0.000
204	H	206	HIS	0	0.032	0.025	29.880	-0.031	-0.031	0.000	0.000	0.000	0.000
205	H	207	PRO	0	0.028	0.008	25.316	-0.171	-0.171	0.000	0.000	0.000	0.000
206	H	208	ALA	0	0.019	0.018	27.596	-0.033	-0.033	0.000	0.000	0.000	0.000
207	H	209	SER	0	-0.026	-0.036	29.591	-0.256	-0.256	0.000	0.000	0.000	0.000
208	H	210	SER	0	-0.034	-0.015	29.639	-0.078	-0.078	0.000	0.000	0.000	0.000
209	H	211	THR	0	-0.012	0.004	30.671	-0.132	-0.132	0.000	0.000	0.000	0.000
210	H	212	LYS	1	0.961	0.966	27.242	-10.713	-10.713	0.000	0.000	0.000	0.000
211	H	213	VAL	0	-0.027	-0.017	32.875	-0.325	-0.325	0.000	0.000	0.000	0.000
212	H	214	ASP	-1	-0.835	-0.900	33.220	9.731	9.731	0.000	0.000	0.000	0.000
213	H	215	LYS	1	0.881	0.934	35.957	-7.893	-7.893	0.000	0.000	0.000	0.000
214	H	216	LYS	1	0.937	0.965	38.917	-7.375	-7.375	0.000	0.000	0.000	0.000
215	H	217	ILE	0	-0.032	-0.016	39.844	-0.176	-0.176	0.000	0.000	0.000	0.000
216	H	218	VAL	0	0.001	0.002	42.685	0.010	0.010	0.000	0.000	0.000	0.000
217	H	219	PRO	0	0.007	0.016	46.321	-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:GLU)