FMO DATABASE

FMODB ID: V5ZL1

Calculation Name: 3LRS-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LRS

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2245788.692164
FMO2-HF: Nuclear repulsion	2160739.886373
FMO2-HF: Total energy	-85048.805791
FMO2-MP2: Total energy	-85294.550723

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.
1.351	3.827	0.032	-1.014	-1.493	0.004

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 : 0.014 / q_NPA : -0.001

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	0.013	0.012	3.807	0.819	2.679	-0.016	-0.793	-1.051	0.004
4	H	4	LEU	0	-0.036	-0.029	6.221	-0.020	-0.020	0.000	0.000	0.000	0.000
5	H	5	VAL	0	0.012	0.007	9.680	0.224	0.224	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.777	-0.882	12.117	-0.039	-0.039	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.041	-0.026	15.836	0.024	0.024	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.030	0.004	18.393	-0.013	-0.013	0.000	0.000	0.000	0.000
9	H	9	GLY	0	-0.036	-0.008	21.777	0.008	0.008	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.016	0.012	23.765	-0.006	-0.006	0.000	0.000	0.000	0.000
11	H	11	VAL	0	-0.028	-0.029	26.583	0.004	0.004	0.000	0.000	0.000	0.000
12	H	12	VAL	0	0.008	0.007	29.457	-0.008	-0.008	0.000	0.000	0.000	0.000
13	H	13	GLN	0	0.030	0.013	32.001	0.006	0.006	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.051	0.019	35.314	-0.004	-0.004	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.046	-0.014	37.066	-0.002	-0.002	0.000	0.000	0.000	0.000
16	H	16	GLY	0	-0.009	-0.001	35.145	-0.004	-0.004	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.036	-0.028	31.907	0.002	0.002	0.000	0.000	0.000	0.000
18	H	18	LEU	0	0.016	0.004	26.161	0.002	0.002	0.000	0.000	0.000	0.000
19	H	19	ARG	1	0.912	0.965	22.108	0.140	0.140	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.003	0.021	21.025	-0.003	-0.003	0.000	0.000	0.000	0.000
21	H	21	SER	0	0.001	-0.028	18.306	-0.011	-0.011	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.053	-0.011	13.986	-0.040	-0.040	0.000	0.000	0.000	0.000
23	H	23	LEU	0	0.002	0.022	10.450	-0.002	-0.002	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.036	0.011	9.552	-0.083	-0.083	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.028	-0.022	5.713	-0.138	-0.138	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.049	0.021	3.153	-1.087	-0.798	0.046	-0.161	-0.174	0.000
27	H	27	PHE	0	0.019	0.006	3.720	0.732	1.059	0.002	-0.060	-0.268	0.000
28	H	28	THR	0	-0.036	-0.020	6.780	0.105	0.105	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.069	0.041	10.519	0.110	0.110	0.000	0.000	0.000	0.000
30	H	30	HIS	0	0.006	-0.012	12.216	0.038	0.038	0.000	0.000	0.000	0.000
31	H	31	LYS	1	0.908	0.975	13.107	0.435	0.435	0.000	0.000	0.000	0.000
32	H	32	TYR	0	0.024	0.021	10.550	-0.017	-0.017	0.000	0.000	0.000	0.000
33	H	33	GLY	0	0.041	0.032	14.994	-0.016	-0.016	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.057	-0.020	12.629	-0.047	-0.047	0.000	0.000	0.000	0.000
35	H	35	HIS	0	0.038	-0.023	16.816	0.020	0.020	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.039	-0.020	17.764	-0.019	-0.019	0.000	0.000	0.000	0.000
37	H	37	VAL	0	0.000	-0.005	18.974	0.010	0.010	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.809	0.893	20.702	-0.049	-0.049	0.000	0.000	0.000	0.000
39	H	39	GLN	0	-0.003	-0.015	21.786	0.028	0.028	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.032	0.025	24.407	0.000	0.000	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.023	-0.011	26.873	0.017	0.017	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.003	0.006	26.858	-0.008	-0.008	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.900	0.964	27.663	-0.113	-0.113	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.041	0.023	25.873	0.018	0.018	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.007	0.002	19.586	-0.011	-0.011	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.793	-0.873	23.558	0.055	0.055	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.002	-0.002	21.807	-0.002	-0.002	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.027	-0.011	23.335	-0.005	-0.005	0.000	0.000	0.000	0.000
49	H	49	ALA	0	0.009	-0.011	23.174	-0.008	-0.008	0.000	0.000	0.000	0.000
50	H	50	LEU	0	0.001	0.030	19.916	-0.002	-0.002	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.059	-0.022	19.850	0.002	0.002	0.000	0.000	0.000	0.000
52	H	52	SER	0	-0.002	-0.013	20.035	-0.011	-0.011	0.000	0.000	0.000	0.000
53	H	52	ASP	-1	-0.839	-0.914	17.899	-0.200	-0.200	0.000	0.000	0.000	0.000
54	H	53	ASP	-1	-0.747	-0.856	18.852	-0.178	-0.178	0.000	0.000	0.000	0.000
55	H	54	GLY	0	-0.042	-0.028	21.628	0.004	0.004	0.000	0.000	0.000	0.000
56	H	55	MET	0	-0.068	-0.032	22.944	0.016	0.016	0.000	0.000	0.000	0.000
57	H	56	ARG	1	0.839	0.911	23.246	0.137	0.137	0.000	0.000	0.000	0.000
58	H	57	LYS	1	0.879	0.939	24.717	0.094	0.094	0.000	0.000	0.000	0.000
59	H	58	TYR	0	0.023	0.015	25.014	0.005	0.005	0.000	0.000	0.000	0.000
60	H	59	HIS	0	0.034	-0.001	26.163	-0.012	-0.012	0.000	0.000	0.000	0.000
61	H	60	SER	0	0.045	0.031	27.900	0.003	0.003	0.000	0.000	0.000	0.000
62	H	61	ASP	-1	-0.863	-0.937	29.514	0.002	0.002	0.000	0.000	0.000	0.000
63	H	62	SER	0	-0.043	-0.011	31.418	-0.002	-0.002	0.000	0.000	0.000	0.000
64	H	63	MET	0	-0.036	-0.024	27.794	0.000	0.000	0.000	0.000	0.000	0.000
65	H	64	TRP	0	-0.039	-0.027	32.227	-0.005	-0.005	0.000	0.000	0.000	0.000
66	H	65	GLY	0	0.028	0.020	33.451	-0.002	-0.002	0.000	0.000	0.000	0.000
67	H	66	ARG	1	0.717	0.824	32.836	-0.011	-0.011	0.000	0.000	0.000	0.000
68	H	67	VAL	0	-0.013	-0.005	27.591	-0.003	-0.003	0.000	0.000	0.000	0.000
69	H	68	THR	0	-0.017	-0.002	27.839	-0.002	-0.002	0.000	0.000	0.000	0.000
70	H	69	ILE	0	0.002	0.021	20.660	-0.008	-0.008	0.000	0.000	0.000	0.000
71	H	70	SER	0	-0.041	-0.042	22.852	0.001	0.001	0.000	0.000	0.000	0.000
72	H	71	ARG	1	0.844	0.908	15.578	0.311	0.311	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.774	-0.853	18.761	-0.245	-0.245	0.000	0.000	0.000	0.000
74	H	73	ASN	0	0.015	-0.017	16.562	-0.065	-0.065	0.000	0.000	0.000	0.000
75	H	74	SER	0	-0.067	-0.040	16.189	-0.036	-0.036	0.000	0.000	0.000	0.000
76	H	75	LYS	1	0.894	0.936	16.245	0.228	0.228	0.000	0.000	0.000	0.000
77	H	76	ASN	0	-0.005	0.014	10.625	0.022	0.022	0.000	0.000	0.000	0.000
78	H	77	THR	0	-0.011	-0.014	13.030	-0.059	-0.059	0.000	0.000	0.000	0.000
79	H	78	LEU	0	-0.005	0.008	15.673	0.039	0.039	0.000	0.000	0.000	0.000
80	H	79	TYR	0	-0.022	-0.027	17.664	0.002	0.002	0.000	0.000	0.000	0.000
81	H	80	LEU	0	0.007	0.006	20.972	0.010	0.010	0.000	0.000	0.000	0.000
82	H	81	GLN	0	-0.053	-0.024	23.690	-0.006	-0.006	0.000	0.000	0.000	0.000
83	H	82	PHE	0	0.039	0.016	25.850	0.007	0.007	0.000	0.000	0.000	0.000
84	H	82	SER	0	0.008	-0.007	30.206	-0.005	-0.005	0.000	0.000	0.000	0.000
85	H	82	SER	0	0.013	0.013	33.886	0.005	0.005	0.000	0.000	0.000	0.000
86	H	82	LEU	0	-0.001	0.017	30.171	0.004	0.004	0.000	0.000	0.000	0.000
87	H	83	LYS	1	0.986	0.993	33.884	-0.012	-0.012	0.000	0.000	0.000	0.000
88	H	84	VAL	0	0.085	0.046	33.816	0.001	0.001	0.000	0.000	0.000	0.000
89	H	85	GLU	-1	-0.933	-0.971	33.461	0.040	0.040	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.796	-0.866	30.193	0.019	0.019	0.000	0.000	0.000	0.000
91	H	87	THR	0	-0.063	-0.024	28.884	0.000	0.000	0.000	0.000	0.000	0.000
92	H	88	ALA	0	-0.001	-0.005	25.597	0.009	0.009	0.000	0.000	0.000	0.000
93	H	89	MET	0	-0.035	0.017	19.747	0.004	0.004	0.000	0.000	0.000	0.000
94	H	90	PHE	0	0.007	-0.017	20.889	0.001	0.001	0.000	0.000	0.000	0.000
95	H	91	PHE	0	-0.001	-0.001	15.909	-0.005	-0.005	0.000	0.000	0.000	0.000
96	H	93	ALA	0	0.038	-0.003	13.235	0.042	0.042	0.000	0.000	0.000	0.000
97	H	94	ARG	1	0.720	0.814	7.441	0.319	0.319	0.000	0.000	0.000	0.000
98	H	95	GLU	-1	-0.844	-0.903	13.162	0.085	0.085	0.000	0.000	0.000	0.000
99	H	96	ALA	0	0.025	0.022	13.092	-0.057	-0.057	0.000	0.000	0.000	0.000
100	H	97	GLY	0	0.042	0.000	13.731	0.004	0.004	0.000	0.000	0.000	0.000
101	H	98	GLY	0	0.014	0.012	14.085	-0.033	-0.033	0.000	0.000	0.000	0.000
102	H	99	PRO	0	-0.032	0.002	16.060	0.022	0.022	0.000	0.000	0.000	0.000
103	H	100	TYR	0	0.004	-0.008	12.942	-0.016	-0.016	0.000	0.000	0.000	0.000
104	H	100	TYR	0	-0.045	-0.023	18.828	0.009	0.009	0.000	0.000	0.000	0.000
105	H	100	ASN	0	-0.002	-0.007	18.601	-0.027	-0.027	0.000	0.000	0.000	0.000
106	H	100	TYR	0	-0.024	-0.031	16.174	0.005	0.005	0.000	0.000	0.000	0.000
107	H	100	HIS	0	-0.021	0.006	19.112	0.025	0.025	0.000	0.000	0.000	0.000
108	H	100	TYR	0	-0.004	-0.007	13.477	0.013	0.013	0.000	0.000	0.000	0.000
109	H	100	MET	0	-0.015	-0.007	14.814	-0.022	-0.022	0.000	0.000	0.000	0.000
110	H	101	ASP	-1	-0.803	-0.878	10.576	0.099	0.099	0.000	0.000	0.000	0.000
111	H	102	VAL	0	-0.018	0.004	7.127	0.187	0.187	0.000	0.000	0.000	0.000
112	H	103	TRP	0	-0.003	-0.019	9.541	-0.211	-0.211	0.000	0.000	0.000	0.000
113	H	104	GLY	0	0.059	0.045	10.104	0.084	0.084	0.000	0.000	0.000	0.000
114	H	105	LYS	1	0.844	0.915	11.902	-0.161	-0.161	0.000	0.000	0.000	0.000
115	H	106	GLY	0	0.043	0.007	13.968	-0.062	-0.062	0.000	0.000	0.000	0.000
116	H	107	THR	0	-0.016	0.001	17.002	0.010	0.010	0.000	0.000	0.000	0.000
117	H	108	THR	0	-0.023	-0.017	19.665	0.009	0.009	0.000	0.000	0.000	0.000
118	H	109	VAL	0	0.007	0.011	23.137	-0.016	-0.016	0.000	0.000	0.000	0.000
119	H	110	THR	0	-0.003	-0.008	26.266	0.012	0.012	0.000	0.000	0.000	0.000
120	H	111	VAL	0	-0.013	0.001	29.584	-0.008	-0.008	0.000	0.000	0.000	0.000
121	H	112	SER	0	0.018	-0.015	32.618	0.003	0.003	0.000	0.000	0.000	0.000
122	H	113	SER	0	0.019	0.004	35.863	-0.003	-0.003	0.000	0.000	0.000	0.000
123	H	114	ALA	0	-0.064	-0.013	38.262	-0.002	-0.002	0.000	0.000	0.000	0.000
124	H	115	SER	0	0.035	0.014	38.008	0.000	0.000	0.000	0.000	0.000	0.000
125	H	116	THR	0	-0.040	-0.026	38.412	0.003	0.003	0.000	0.000	0.000	0.000
126	H	117	LYS	1	0.815	0.915	40.516	-0.038	-0.038	0.000	0.000	0.000	0.000
127	H	118	GLY	0	0.089	0.040	41.947	0.004	0.004	0.000	0.000	0.000	0.000
128	H	119	PRO	0	-0.042	-0.024	42.479	-0.002	-0.002	0.000	0.000	0.000	0.000
129	H	120	SER	0	-0.014	0.010	44.859	-0.003	-0.003	0.000	0.000	0.000	0.000
130	H	121	VAL	0	0.003	-0.013	46.638	0.003	0.003	0.000	0.000	0.000	0.000
131	H	122	PHE	0	-0.005	-0.006	48.584	-0.003	-0.003	0.000	0.000	0.000	0.000
132	H	123	PRO	0	-0.009	-0.007	50.073	0.002	0.002	0.000	0.000	0.000	0.000
133	H	124	LEU	0	-0.018	-0.007	47.251	-0.001	-0.001	0.000	0.000	0.000	0.000
134	H	125	ALA	0	0.043	0.016	51.858	0.001	0.001	0.000	0.000	0.000	0.000
135	H	126	PRO	0	0.014	0.017	54.802	0.001	0.001	0.000	0.000	0.000	0.000
136	H	127	SER	0	0.033	0.014	55.742	-0.001	-0.001	0.000	0.000	0.000	0.000
137	H	128	SER	0	0.017	-0.015	57.606	0.001	0.001	0.000	0.000	0.000	0.000
138	H	129	LYN	0	0.009	-0.004	54.285	0.001	0.001	0.000	0.000	0.000	0.000
139	H	130	SER	0	0.140	0.087	56.751	-0.001	-0.001	0.000	0.000	0.000	0.000
140	H	131	THR	0	-0.060	-0.035	57.478	0.002	0.002	0.000	0.000	0.000	0.000
141	H	132	SER	0	0.025	0.016	59.360	0.000	0.000	0.000	0.000	0.000	0.000
142	H	133	GLY	0	-0.053	-0.021	60.715	-0.001	-0.001	0.000	0.000	0.000	0.000
143	H	134	GLY	0	-0.022	-0.010	58.235	-0.001	-0.001	0.000	0.000	0.000	0.000
144	H	135	THR	0	-0.041	-0.004	51.977	-0.001	-0.001	0.000	0.000	0.000	0.000
145	H	136	ALA	0	0.015	0.023	54.851	0.000	0.000	0.000	0.000	0.000	0.000
146	H	137	ALA	0	-0.022	-0.010	49.811	0.002	0.002	0.000	0.000	0.000	0.000
147	H	138	LEU	0	0.012	0.016	51.040	-0.002	-0.002	0.000	0.000	0.000	0.000
148	H	139	GLY	0	0.035	-0.013	48.558	0.004	0.004	0.000	0.000	0.000	0.000
149	H	140	CYS	0	-0.092	-0.005	47.282	-0.003	-0.003	0.000	0.000	0.000	0.000
150	H	141	LEU	0	0.005	0.018	44.377	0.004	0.004	0.000	0.000	0.000	0.000
151	H	142	VAL	0	0.009	0.000	42.598	-0.004	-0.004	0.000	0.000	0.000	0.000
152	H	143	LYS	1	0.893	0.930	42.377	-0.042	-0.042	0.000	0.000	0.000	0.000
153	H	144	ASP	-1	-0.844	-0.899	42.456	0.040	0.040	0.000	0.000	0.000	0.000
154	H	145	TYR	0	-0.005	-0.025	36.575	-0.005	-0.005	0.000	0.000	0.000	0.000
155	H	146	PHE	0	0.046	0.027	33.603	0.004	0.004	0.000	0.000	0.000	0.000
156	H	147	PRO	0	0.021	0.022	33.690	-0.005	-0.005	0.000	0.000	0.000	0.000
157	H	148	GLU	-1	-0.779	-0.867	32.342	0.092	0.092	0.000	0.000	0.000	0.000
158	H	149	PRO	0	-0.036	-0.017	33.243	-0.003	-0.003	0.000	0.000	0.000	0.000
159	H	150	VAL	0	0.001	-0.018	35.257	-0.007	-0.007	0.000	0.000	0.000	0.000
160	H	151	THR	0	-0.076	-0.035	38.113	0.005	0.005	0.000	0.000	0.000	0.000
161	H	152	VAL	0	0.038	-0.006	39.819	-0.005	-0.005	0.000	0.000	0.000	0.000
162	H	153	SER	0	-0.036	-0.002	42.557	0.004	0.004	0.000	0.000	0.000	0.000
163	H	154	TRP	0	0.024	0.005	45.153	-0.004	-0.004	0.000	0.000	0.000	0.000
164	H	155	ASN	0	0.009	-0.011	48.514	0.001	0.001	0.000	0.000	0.000	0.000
165	H	156	SER	0	-0.012	-0.020	49.310	-0.001	-0.001	0.000	0.000	0.000	0.000
166	H	157	GLY	0	-0.014	-0.005	46.903	0.000	0.000	0.000	0.000	0.000	0.000
167	H	158	ALA	0	-0.032	-0.002	47.751	0.002	0.002	0.000	0.000	0.000	0.000
168	H	159	LEU	0	-0.032	-0.005	49.347	-0.001	-0.001	0.000	0.000	0.000	0.000
169	H	160	THR	0	-0.003	-0.011	44.888	0.001	0.001	0.000	0.000	0.000	0.000
170	H	161	SER	0	0.009	0.004	45.011	0.005	0.005	0.000	0.000	0.000	0.000
171	H	162	GLY	0	0.043	0.020	45.939	-0.003	-0.003	0.000	0.000	0.000	0.000
172	H	163	VAL	0	-0.009	0.005	43.010	-0.003	-0.003	0.000	0.000	0.000	0.000
173	H	164	HIS	0	0.005	0.013	41.179	0.009	0.009	0.000	0.000	0.000	0.000
174	H	165	THR	0	0.025	0.008	38.920	-0.007	-0.007	0.000	0.000	0.000	0.000
175	H	166	PHE	0	-0.033	-0.005	37.716	0.007	0.007	0.000	0.000	0.000	0.000
176	H	167	PRO	0	0.023	-0.006	33.016	-0.003	-0.003	0.000	0.000	0.000	0.000
177	H	168	ALA	0	-0.006	0.008	34.440	-0.005	-0.005	0.000	0.000	0.000	0.000
178	H	169	VAL	0	-0.034	-0.009	34.053	0.006	0.006	0.000	0.000	0.000	0.000
179	H	170	LEU	0	-0.012	-0.004	32.403	-0.004	-0.004	0.000	0.000	0.000	0.000
180	H	171	GLN	0	-0.055	-0.038	35.465	0.000	0.000	0.000	0.000	0.000	0.000
181	H	172	SER	0	0.027	0.008	37.622	-0.002	-0.002	0.000	0.000	0.000	0.000
182	H	173	SER	0	0.014	-0.002	39.447	-0.002	-0.002	0.000	0.000	0.000	0.000
183	H	174	GLY	0	0.071	0.046	36.833	-0.004	-0.004	0.000	0.000	0.000	0.000
184	H	175	LEU	0	-0.097	-0.029	37.327	0.000	0.000	0.000	0.000	0.000	0.000
185	H	176	TYR	0	0.025	0.005	31.326	-0.001	-0.001	0.000	0.000	0.000	0.000
186	H	177	SER	0	-0.011	-0.017	38.172	-0.006	-0.006	0.000	0.000	0.000	0.000
187	H	178	LEU	0	0.004	0.025	37.543	0.005	0.005	0.000	0.000	0.000	0.000
188	H	179	SER	0	0.000	-0.015	40.153	-0.007	-0.007	0.000	0.000	0.000	0.000
189	H	180	SER	0	-0.007	-0.002	41.513	0.004	0.004	0.000	0.000	0.000	0.000
190	H	181	VAL	0	0.020	0.009	43.956	-0.005	-0.005	0.000	0.000	0.000	0.000
191	H	182	VAL	0	0.022	0.010	45.630	0.004	0.004	0.000	0.000	0.000	0.000
192	H	183	THR	0	-0.047	-0.022	48.198	-0.001	-0.001	0.000	0.000	0.000	0.000
193	H	184	VAL	0	0.001	-0.006	49.957	0.001	0.001	0.000	0.000	0.000	0.000
194	H	185	PRO	0	0.052	0.023	53.381	0.000	0.000	0.000	0.000	0.000	0.000
195	H	186	SER	0	0.018	-0.008	56.687	-0.001	-0.001	0.000	0.000	0.000	0.000
196	H	187	SER	0	-0.012	-0.006	59.087	-0.001	-0.001	0.000	0.000	0.000	0.000
197	H	188	SER	0	-0.038	-0.014	57.843	-0.001	-0.001	0.000	0.000	0.000	0.000
198	H	189	LEU	0	0.018	0.009	56.986	0.000	0.000	0.000	0.000	0.000	0.000
199	H	190	GLY	0	0.002	0.006	60.673	-0.001	-0.001	0.000	0.000	0.000	0.000
200	H	191	THR	0	-0.042	-0.019	62.205	-0.001	-0.001	0.000	0.000	0.000	0.000
201	H	192	GLN	0	0.010	0.021	56.541	-0.001	-0.001	0.000	0.000	0.000	0.000
202	H	193	THR	0	-0.038	-0.026	57.604	-0.001	-0.001	0.000	0.000	0.000	0.000
203	H	194	TYR	0	0.021	-0.004	53.215	0.002	0.002	0.000	0.000	0.000	0.000
204	H	195	ILE	0	0.007	0.002	52.555	-0.001	-0.001	0.000	0.000	0.000	0.000
205	H	197	ASN	0	0.060	0.008	47.223	0.000	0.000	0.000	0.000	0.000	0.000
206	H	198	VAL	0	-0.005	0.005	43.625	0.004	0.004	0.000	0.000	0.000	0.000
207	H	199	ASN	0	-0.018	-0.022	42.511	-0.005	-0.005	0.000	0.000	0.000	0.000
208	H	200	HIS	0	0.039	0.033	38.260	0.002	0.002	0.000	0.000	0.000	0.000
209	H	201	LYS	1	0.976	0.970	37.146	-0.076	-0.076	0.000	0.000	0.000	0.000
210	H	202	PRO	0	0.026	0.028	36.396	-0.004	-0.004	0.000	0.000	0.000	0.000
211	H	203	SER	0	-0.004	-0.035	38.996	-0.004	-0.004	0.000	0.000	0.000	0.000
212	H	204	ASN	0	-0.070	-0.037	41.680	-0.001	-0.001	0.000	0.000	0.000	0.000
213	H	205	THR	0	0.016	0.032	44.107	-0.003	-0.003	0.000	0.000	0.000	0.000
214	H	206	LYS	1	0.926	0.954	45.122	-0.043	-0.043	0.000	0.000	0.000	0.000
215	H	207	VAL	0	0.015	0.005	47.480	-0.003	-0.003	0.000	0.000	0.000	0.000
216	H	208	ASP	-1	-0.833	-0.899	48.980	0.048	0.048	0.000	0.000	0.000	0.000
217	H	209	LYS	1	0.917	0.955	51.449	-0.041	-0.041	0.000	0.000	0.000	0.000
218	H	210	ARG	1	0.852	0.912	52.998	-0.034	-0.034	0.000	0.000	0.000	0.000
219	H	211	VAL	0	-0.046	-0.023	51.813	-0.001	-0.001	0.000	0.000	0.000	0.000
220	H	212	GLU	-1	-0.795	-0.881	55.234	0.039	0.039	0.000	0.000	0.000	0.000
221	H	213	PRO	0	-0.038	-0.016	58.524	-0.001	-0.001	0.000	0.000	0.000	0.000

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