FMO DATABASE

FMODB ID: QY87Y

Calculation Name: 5GNG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GNG

Chain ID: A

ChEMBL ID:

UniProt ID: P44251

Base Structure: X-ray

Registration Date: 2023-06-21

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2849035.006217
FMO2-HF: Nuclear repulsion	2761519.478776
FMO2-HF: Total energy	-87515.527441
FMO2-MP2: Total energy	-87772.827371

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(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-45.168	-35.825	36.25	-16.515	-29.078	-0.129

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.100 / q_NPA : -0.023

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	A	3	THR	0	0.034	-0.002	2.797	-2.987	0.091	0.359	-1.666	-1.770	-0.006
4	A	4	LYS	1	0.806	0.898	5.141	0.016	0.064	-0.001	-0.005	-0.042	0.000
5	A	5	PHE	0	0.021	0.013	8.851	0.191	0.191	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.087	-0.058	10.958	-0.034	-0.034	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.838	-0.897	14.471	0.054	0.054	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.035	-0.032	16.923	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.091	-0.062	19.636	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.016	0.009	19.475	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.754	-0.855	19.664	0.075	0.075	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.078	-0.029	18.729	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.015	0.025	11.369	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.042	-0.019	12.947	0.035	0.035	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.032	0.018	8.069	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.039	-0.006	8.887	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.063	0.029	2.945	-1.114	-0.415	1.278	-0.438	-1.539	0.001
18	A	18	ALA	0	0.026	0.018	6.911	-0.790	-0.790	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.060	0.034	8.007	0.467	0.467	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.014	-0.013	8.812	0.033	0.033	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.009	-0.009	9.184	-0.100	-0.100	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.101	-0.070	10.421	-0.087	-0.087	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.020	0.020	10.399	0.041	0.041	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.037	0.002	8.574	0.065	0.065	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.840	-0.928	10.813	0.250	0.250	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.016	0.007	14.083	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.009	0.003	12.866	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.002	0.011	15.753	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.055	-0.020	16.790	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.076	-0.020	16.648	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.035	0.007	19.067	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.004	0.004	16.654	0.030	0.030	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.065	-0.025	19.937	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.805	-0.908	21.920	0.125	0.125	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.050	-0.040	23.068	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	HIS	0	-0.112	-0.070	18.085	0.022	0.022	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.680	-0.801	14.810	0.104	0.104	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.064	-0.038	12.033	0.074	0.074	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.003	0.010	6.978	-0.097	-0.097	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.033	-0.007	7.350	0.441	0.441	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.011	-0.005	3.005	-2.486	-1.873	1.064	-0.424	-1.254	0.004
42	A	42	TYR	0	0.012	-0.014	2.951	0.308	1.310	0.079	-0.268	-0.814	-0.001
43	A	43	ASP	-1	-0.799	-0.897	2.557	-5.197	-3.317	1.192	-1.270	-1.802	-0.016
44	A	44	TYR	0	-0.005	-0.031	2.595	-4.952	-4.432	8.246	-2.617	-6.149	-0.007
45	A	45	GLN	0	-0.022	-0.034	3.517	-0.573	-0.313	0.012	0.065	-0.337	0.000
46	A	46	ASP	-1	-0.824	-0.890	1.889	-14.694	-16.565	8.609	-3.386	-3.352	-0.036
47	A	47	LEU	0	-0.030	-0.034	2.301	-2.967	-0.960	2.758	-2.106	-2.658	-0.018
48	A	48	ASN	0	-0.058	-0.039	2.925	1.653	2.332	0.668	0.408	-1.756	-0.002
49	A	49	LEU	0	0.009	-0.015	2.040	-11.896	-11.681	8.589	-4.163	-4.641	-0.047
50	A	50	ASP	-1	-0.941	-0.953	4.040	0.292	0.655	0.001	-0.055	-0.310	0.000
51	A	51	PHE	0	-0.015	-0.022	6.465	0.314	0.314	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.838	-0.885	8.696	-0.197	-0.197	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.008	-0.019	8.704	0.123	0.123	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.097	-0.070	12.628	0.070	0.070	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.002	0.002	16.151	0.021	0.021	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.041	-0.030	14.082	0.019	0.019	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.789	0.862	18.149	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.042	-0.030	19.063	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.106	0.060	12.383	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.804	0.899	15.268	-0.326	-0.326	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.028	0.026	9.312	0.060	0.060	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.017	-0.010	11.672	-0.158	-0.158	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.013	0.013	9.472	0.332	0.332	0.000	0.000	0.000	0.000
64	A	64	TRP	0	-0.035	-0.024	10.243	-0.312	-0.312	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.005	0.001	10.763	0.227	0.227	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.036	-0.035	9.743	0.019	0.019	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.054	0.042	6.748	0.032	0.032	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.051	-0.016	7.178	0.225	0.225	0.000	0.000	0.000	0.000
69	A	69	TRP	0	0.012	-0.002	6.546	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.012	0.012	2.574	-1.054	-0.767	1.124	-0.222	-1.190	0.001
71	A	71	ALA	0	0.019	0.010	4.827	-0.447	-0.399	-0.001	-0.005	-0.042	0.000
72	A	72	GLU	-1	-0.858	-0.937	6.488	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.727	0.850	5.474	-0.274	-0.274	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.011	-0.008	2.156	-0.316	-0.820	2.274	-0.362	-1.406	-0.002
75	A	75	LEU	0	-0.009	-0.006	5.385	-0.103	-0.084	-0.001	-0.001	-0.016	0.000
76	A	76	GLN	0	0.055	0.042	8.826	0.019	0.019	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.009	0.000	11.132	-0.100	-0.100	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.020	-0.002	10.454	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.831	0.907	13.404	-0.086	-0.086	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.047	0.030	11.749	0.009	0.009	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.871	0.941	15.839	-0.252	-0.252	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.018	-0.019	17.286	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.022	0.029	14.077	0.048	0.048	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.015	-0.015	14.937	-0.076	-0.076	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.029	0.021	13.956	0.141	0.141	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.008	-0.013	14.540	-0.106	-0.106	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.047	-0.035	15.182	0.064	0.064	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.044	0.009	14.038	0.049	0.049	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.049	-0.043	14.006	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.083	0.041	12.574	0.083	0.083	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.023	-0.010	13.629	-0.056	-0.056	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.013	0.001	11.166	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.041	-0.014	14.454	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.807	-0.908	16.673	0.086	0.086	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.844	-0.929	19.797	0.127	0.127	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.051	-0.007	22.654	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.022	-0.010	19.335	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.001	0.022	17.484	0.048	0.048	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.049	-0.005	15.679	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.001	-0.006	19.089	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.015	-0.011	19.368	0.010	0.010	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.009	-0.009	21.304	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.006	0.003	20.974	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.049	0.024	12.582	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.824	0.894	18.596	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.013	0.012	20.324	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.044	-0.045	17.383	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.014	0.004	15.024	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.838	-0.901	18.073	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.080	-0.035	21.359	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.014	0.038	14.880	0.013	0.013	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.008	-0.014	19.474	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.734	-0.872	18.371	0.122	0.122	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.003	-0.003	20.844	0.021	0.021	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.031	-0.042	21.854	0.009	0.009	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.832	0.907	14.635	-0.161	-0.161	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.041	0.025	19.132	0.028	0.028	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.822	0.908	21.452	-0.092	-0.092	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.042	0.026	15.965	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.731	-0.866	16.201	0.276	0.276	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.832	0.910	19.363	-0.148	-0.148	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.828	0.897	21.563	-0.194	-0.194	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.001	0.009	15.689	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	CYS	0	-0.013	-0.002	19.972	0.015	0.015	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.062	0.056	22.523	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.864	-0.900	25.656	0.156	0.156	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.859	0.918	26.883	-0.112	-0.112	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.045	0.021	28.000	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.036	-0.069	24.512	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.039	-0.012	22.053	0.015	0.015	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.813	-0.920	23.567	0.129	0.129	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.858	0.931	23.765	-0.218	-0.218	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.011	0.001	15.584	0.033	0.033	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.030	-0.026	19.910	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.044	-0.003	21.835	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.038	-0.001	16.778	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.004	-0.014	15.441	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.016	0.022	14.913	0.022	0.022	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.781	0.889	7.397	-0.380	-0.380	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.032	0.002	11.568	0.017	0.017	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.024	0.021	12.850	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.846	-0.935	13.763	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.866	-0.903	8.636	-0.183	-0.183	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.018	0.001	9.097	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.018	0.015	10.908	0.026	0.026	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.002	0.004	9.332	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.732	-0.835	5.906	0.949	0.949	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.032	-0.007	8.336	0.022	0.022	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.014	-0.021	11.511	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.014	0.015	8.123	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.010	-0.008	6.587	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.013	0.001	9.557	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.018	0.010	12.273	0.009	0.009	0.000	0.000	0.000	0.000
154	A	154	MET	0	0.045	0.015	5.694	-0.032	-0.032	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.010	0.013	10.091	0.035	0.035	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.074	-0.046	12.519	0.043	0.043	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.021	-0.014	13.415	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.793	-0.850	11.029	-0.225	-0.225	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.885	0.941	12.866	0.028	0.028	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.808	0.884	11.076	0.264	0.264	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.009	0.009	14.245	0.035	0.035	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.778	-0.844	15.008	0.162	0.162	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.037	-0.008	11.117	-0.035	-0.035	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.020	-0.007	10.339	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.026	0.001	14.066	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	TRP	0	-0.008	-0.023	10.560	0.073	0.073	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.029	-0.020	16.873	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.041	-0.010	18.533	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.077	0.043	17.985	0.064	0.064	0.000	0.000	0.000	0.000
170	A	170	TRP	0	-0.045	-0.028	18.798	-0.070	-0.070	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.003	0.000	19.544	0.039	0.039	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.042	-0.046	21.782	-0.028	-0.028	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.015	-0.048	23.647	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.833	0.891	26.209	-0.207	-0.207	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.732	-0.852	20.056	0.372	0.372	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.784	0.865	22.724	-0.227	-0.227	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.058	-0.019	17.130	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.058	0.029	13.567	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.021	0.018	19.693	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.039	0.013	22.910	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.001	0.011	24.331	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.015	-0.006	21.528	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.023	-0.018	19.039	0.037	0.037	0.000	0.000	0.000	0.000
184	A	184	HIS	0	-0.040	-0.043	21.166	0.015	0.015	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.063	-0.030	24.160	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.028	-0.020	16.396	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	187	TRP	0	0.039	-0.007	14.890	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.007	0.001	21.519	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.055	-0.023	24.316	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.748	0.842	18.805	-0.203	-0.203	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.071	-0.025	20.216	0.010	0.010	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.013	0.019	22.321	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.039	0.011	22.359	0.031	0.031	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.012	-0.007	21.604	-0.041	-0.041	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.847	-0.906	24.023	0.207	0.207	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.031	-0.018	23.275	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.842	-0.878	26.300	0.182	0.182	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.008	0.005	24.996	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.766	-0.840	23.520	0.202	0.202	0.000	0.000	0.000	0.000
200	A	200	HIS	0	0.024	0.022	16.198	0.078	0.078	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.027	-0.008	17.138	0.041	0.041	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.032	0.007	19.049	-0.050	-0.050	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.082	0.029	14.684	-0.046	-0.046	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.017	-0.005	19.748	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.832	0.914	22.991	-0.246	-0.246	0.000	0.000	0.000	0.000
206	A	206	PHE	0	-0.022	0.001	21.065	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.033	-0.010	22.802	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	HIS	0	0.030	0.033	22.206	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.058	0.016	13.113	0.048	0.048	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.029	0.006	19.239	0.027	0.027	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.021	-0.005	21.593	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.002	0.005	16.638	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	TRP	0	-0.010	-0.004	16.570	0.022	0.022	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.913	-0.934	20.574	0.204	0.204	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)