FMO DATABASE

FMODB ID: YZG82

Calculation Name: 3K1R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K1R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y6N9

Base Structure: X-ray

Registration Date: 2023-09-19

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2055166.075791
FMO2-HF: Nuclear repulsion	1978853.779754
FMO2-HF: Total energy	-76312.296037
FMO2-MP2: Total energy	-76536.835231

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.
-4.097	-1.218	0.028	-1.025	-1.884	0.001

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 : 0.029 / q_NPA : -0.003

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	ARG	1	0.988	0.980	3.688	-3.723	-2.155	-0.001	-0.624	-0.944	0.001
4	A	4	LYS	1	0.805	0.896	3.522	-0.735	0.167	0.026	-0.313	-0.616	0.000
5	A	5	VAL	0	0.059	0.029	3.698	0.076	0.485	0.003	-0.088	-0.324	0.000
6	A	6	ALA	0	0.077	0.029	6.415	0.311	0.311	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.827	0.911	7.685	-0.204	-0.204	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.794	-0.884	8.209	0.093	0.093	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.017	0.027	10.410	0.023	0.023	0.000	0.000	0.000	0.000
10	A	10	ARG	1	1.010	1.017	11.632	-0.207	-0.207	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.013	-0.016	13.871	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.858	0.921	12.008	-0.070	-0.070	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.018	0.018	15.870	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.855	-0.942	18.387	0.110	0.110	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.090	-0.033	19.773	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.053	-0.028	19.748	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.000	0.005	21.366	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.920	-0.956	23.779	0.059	0.059	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.004	-0.010	26.242	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.790	-0.903	24.259	0.089	0.089	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.042	0.030	24.167	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.801	-0.888	25.004	0.048	0.048	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.764	0.884	20.372	-0.092	-0.092	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.916	-0.959	20.179	0.097	0.097	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.055	-0.041	21.145	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.005	0.005	17.674	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.010	-0.029	15.127	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.836	-0.884	17.112	0.071	0.071	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.053	0.025	19.390	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.026	-0.011	14.106	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.778	0.873	15.287	-0.086	-0.086	0.000	0.000	0.000	0.000
32	A	32	MET	0	0.020	0.001	16.407	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.020	0.033	13.764	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.011	-0.013	10.452	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.048	-0.030	14.735	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.043	-0.041	17.939	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.101	-0.044	12.832	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.823	-0.900	18.132	0.007	0.007	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.003	-0.020	18.338	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.016	0.008	20.227	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.006	0.000	23.378	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.003	0.015	16.775	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.046	-0.039	20.590	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.005	0.003	22.479	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.865	-0.936	22.905	0.031	0.031	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.031	-0.019	18.562	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.851	0.939	22.975	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.013	0.016	26.404	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.011	0.010	22.548	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.064	-0.014	20.361	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.013	0.008	24.880	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.799	-0.870	27.999	0.038	0.038	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.007	-0.023	27.774	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.085	-0.062	27.216	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.847	0.892	24.010	-0.044	-0.044	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.001	0.014	22.704	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.056	-0.037	20.615	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.026	0.020	18.324	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.062	0.029	17.396	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.811	-0.863	16.921	0.056	0.056	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.077	-0.046	14.260	0.014	0.014	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.045	0.023	12.722	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.826	0.912	12.602	-0.075	-0.075	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.081	-0.054	8.567	0.023	0.023	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.021	0.001	8.367	0.058	0.058	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.016	0.022	9.782	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.036	0.026	10.568	0.053	0.053	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.059	-0.001	9.541	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.878	0.943	12.902	0.017	0.017	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.045	0.023	15.323	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.028	-0.005	11.143	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.007	0.005	16.399	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.867	-0.939	19.778	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.025	-0.017	17.244	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.811	-0.882	19.047	0.043	0.043	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.114	-0.058	21.347	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.004	0.028	22.226	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.023	-0.011	20.688	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.004	0.015	23.978	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.893	0.925	23.760	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.813	0.888	21.383	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.023	-0.022	25.299	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.965	0.974	22.995	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.899	0.963	26.024	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.032	0.014	29.666	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.862	0.946	33.071	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.849	-0.913	35.270	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.012	0.017	39.074	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.887	0.924	42.039	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.013	0.015	44.978	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.817	-0.913	48.073	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.850	0.919	51.869	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.038	-0.021	53.980	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.000	0.017	52.162	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.004	-0.004	55.565	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.906	-0.943	53.021	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.036	-0.010	52.569	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.014	-0.028	47.612	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.038	0.029	47.315	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.006	0.005	43.399	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.045	-0.024	44.554	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.005	-0.003	42.563	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.932	0.974	40.460	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.048	0.019	41.386	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.029	0.005	42.073	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.002	-0.001	42.544	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.776	-0.897	43.849	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.059	-0.027	42.378	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.006	0.017	40.591	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.104	-0.045	37.504	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.036	0.025	36.960	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.006	0.009	38.093	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.036	-0.001	33.591	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.006	-0.003	38.532	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.023	-0.007	38.781	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.007	-0.008	40.958	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.009	0.005	39.721	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.016	0.014	43.675	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.961	0.980	42.906	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.045	-0.027	44.810	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.047	0.027	46.725	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.002	-0.010	46.154	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.024	0.010	43.172	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.825	-0.901	41.509	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.051	-0.029	41.491	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.017	0.003	41.771	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.011	0.008	38.117	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.073	-0.039	37.088	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.049	-0.042	32.053	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.017	0.015	37.076	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.063	0.023	34.015	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.797	-0.892	33.334	0.014	0.014	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.808	-0.879	33.219	0.024	0.024	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.018	-0.013	35.786	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.001	-0.008	34.371	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.782	0.889	37.805	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.068	0.042	40.829	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.042	0.015	44.446	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.012	0.016	43.588	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.009	0.000	43.301	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.012	-0.024	40.832	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.061	0.026	40.987	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.028	-0.018	38.830	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.049	-0.029	40.581	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.002	0.025	43.753	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.001	-0.022	45.305	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.027	-0.033	45.525	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.881	-0.934	47.656	0.010	0.010	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.825	-0.879	49.275	0.014	0.014	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.002	-0.004	44.795	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.027	-0.013	47.886	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.043	-0.047	50.119	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.004	0.007	46.765	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.037	-0.010	46.248	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.901	0.949	50.002	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.054	-0.030	51.972	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.804	-0.866	53.624	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.846	0.898	54.498	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.039	-0.026	50.848	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.028	0.013	46.904	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.049	-0.024	44.093	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.031	0.023	40.931	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.838	0.902	37.116	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.004	-0.003	34.829	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.825	0.887	29.816	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	166	HIS	0	-0.033	-0.018	28.882	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.041	-0.022	29.119	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.047	0.017	28.793	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.042	-0.015	29.073	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.026	-0.015	32.542	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.007	0.026	36.265	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.015	-0.024	37.836	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.814	0.884	40.030	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.084	-0.056	42.918	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.003	-0.021	45.908	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.037	-0.003	47.220	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.857	-0.902	48.133	0.018	0.018	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.870	-0.878	43.523	0.021	0.021	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.031	0.025	39.335	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.030	-0.010	37.254	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.024	-0.010	36.009	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	TRP	0	0.041	-0.008	32.746	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.016	-0.007	33.984	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.005	-0.033	26.340	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.008	-0.005	32.299	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.844	-0.923	31.306	0.016	0.016	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.016	0.006	34.079	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.011	-0.001	35.789	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.014	-0.018	37.744	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.035	-0.019	37.306	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.845	-0.904	38.855	0.016	0.016	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.144	-0.063	41.873	-0.001	-0.001	0.000	0.000	0.000	0.000

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