FMO DATABASE

FMODB ID: GNV21

Calculation Name: 3PNM-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3PNM

Chain ID: A

ChEMBL ID:
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UniProt ID: P76015

Base Structure: X-ray

Registration Date: 2023-03-14

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	340
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5204745.750206
FMO2-HF: Nuclear repulsion	5075508.60778
FMO2-HF: Total energy	-129237.142426
FMO2-MP2: Total energy	-129611.030283

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:10:ASP)

Summations of interaction energy for fragment #1(A:10:ASP)

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.
188.727	191.125	7.174	-4.94	-4.632	-0.036

Interaction energy analysis for fragmet #1(A:10:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.932 / q_NPA : -0.968

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	12	LEU	0	-0.010	0.009	3.276	-10.029	-7.629	0.010	-1.193	-1.217	0.005
4	A	13	ASP	-1	-0.826	-0.920	1.934	32.377	31.877	7.164	-3.586	-3.078	-0.041
5	A	14	GLU	-1	-0.959	-0.987	4.219	36.727	37.225	0.000	-0.161	-0.337	0.000
6	A	15	GLN	0	-0.034	-0.017	6.221	-4.793	-4.793	0.000	0.000	0.000	0.000
7	A	16	LEU	0	0.008	0.012	7.297	-2.935	-2.935	0.000	0.000	0.000	0.000
8	A	17	ALA	0	0.010	-0.001	8.554	-2.196	-2.196	0.000	0.000	0.000	0.000
9	A	18	GLY	0	-0.046	-0.025	10.182	-1.715	-1.715	0.000	0.000	0.000	0.000
10	A	19	LEU	0	-0.001	-0.004	12.197	-1.597	-1.597	0.000	0.000	0.000	0.000
11	A	20	ALA	0	0.013	0.000	13.316	-1.221	-1.221	0.000	0.000	0.000	0.000
12	A	21	LYS	1	0.883	0.937	11.338	-23.122	-23.122	0.000	0.000	0.000	0.000
13	A	22	ALA	0	-0.041	-0.010	16.084	-0.865	-0.865	0.000	0.000	0.000	0.000
14	A	23	HIS	0	-0.010	0.000	17.944	-1.214	-1.214	0.000	0.000	0.000	0.000
15	A	24	PRO	0	0.034	0.014	19.532	0.107	0.107	0.000	0.000	0.000	0.000
16	A	25	SER	0	-0.022	-0.003	21.041	-0.315	-0.315	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.038	-0.013	17.596	-0.340	-0.340	0.000	0.000	0.000	0.000
18	A	27	THR	0	-0.018	-0.021	17.712	-0.183	-0.183	0.000	0.000	0.000	0.000
19	A	28	LEU	0	-0.031	0.000	9.878	-0.118	-0.118	0.000	0.000	0.000	0.000
20	A	29	HIS	0	0.003	-0.002	14.084	0.021	0.021	0.000	0.000	0.000	0.000
21	A	30	GLN	0	-0.081	-0.062	11.664	0.873	0.873	0.000	0.000	0.000	0.000
22	A	31	ASP	-1	-0.921	-0.940	11.807	21.757	21.757	0.000	0.000	0.000	0.000
23	A	32	PRO	0	0.033	0.029	12.942	-0.819	-0.819	0.000	0.000	0.000	0.000
24	A	33	VAL	0	-0.007	-0.018	8.149	-0.418	-0.418	0.000	0.000	0.000	0.000
25	A	34	TYR	0	-0.012	-0.002	11.417	-0.265	-0.265	0.000	0.000	0.000	0.000
26	A	35	VAL	0	-0.012	-0.011	13.384	0.425	0.425	0.000	0.000	0.000	0.000
27	A	36	THR	0	0.059	0.020	15.808	-0.459	-0.459	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.763	0.852	19.610	-10.105	-10.105	0.000	0.000	0.000	0.000
29	A	38	ALA	0	-0.032	-0.007	22.302	0.101	0.101	0.000	0.000	0.000	0.000
30	A	39	ASP	-1	-0.851	-0.897	23.100	10.380	10.380	0.000	0.000	0.000	0.000
31	A	40	ALA	0	-0.029	0.012	23.289	-0.373	-0.373	0.000	0.000	0.000	0.000
32	A	41	PRO	0	0.008	0.014	25.316	0.210	0.210	0.000	0.000	0.000	0.000
33	A	42	VAL	0	0.003	-0.013	27.433	-0.272	-0.272	0.000	0.000	0.000	0.000
34	A	43	ALA	0	-0.034	-0.022	29.899	-0.184	-0.184	0.000	0.000	0.000	0.000
35	A	44	GLY	0	-0.048	-0.021	33.111	-0.141	-0.141	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.807	0.895	32.082	-8.355	-8.355	0.000	0.000	0.000	0.000
37	A	46	VAL	0	0.011	0.021	31.157	0.125	0.125	0.000	0.000	0.000	0.000
38	A	47	ALA	0	0.020	0.023	26.741	0.115	0.115	0.000	0.000	0.000	0.000
39	A	48	LEU	0	-0.017	-0.013	26.236	-0.103	-0.103	0.000	0.000	0.000	0.000
40	A	49	LEU	0	0.012	0.008	20.271	0.345	0.345	0.000	0.000	0.000	0.000
41	A	50	SER	0	-0.006	-0.021	21.238	-0.258	-0.258	0.000	0.000	0.000	0.000
42	A	51	GLY	0	0.007	-0.011	17.481	0.555	0.555	0.000	0.000	0.000	0.000
43	A	52	GLY	0	0.034	-0.003	16.108	-0.857	-0.857	0.000	0.000	0.000	0.000
44	A	53	GLY	0	-0.026	0.013	13.172	0.692	0.692	0.000	0.000	0.000	0.000
45	A	54	SER	0	-0.034	-0.026	10.034	-0.776	-0.776	0.000	0.000	0.000	0.000
46	A	55	GLY	0	-0.003	-0.026	12.081	0.229	0.229	0.000	0.000	0.000	0.000
47	A	56	ALA	0	0.021	0.007	13.812	-0.926	-0.926	0.000	0.000	0.000	0.000
48	A	57	GLU	-1	-0.806	-0.885	13.262	18.308	18.308	0.000	0.000	0.000	0.000
49	A	58	PRO	0	-0.010	-0.009	16.880	-0.325	-0.325	0.000	0.000	0.000	0.000
50	A	59	MET	0	-0.043	0.019	18.464	-0.163	-0.163	0.000	0.000	0.000	0.000
51	A	60	HIS	0	0.035	-0.004	16.836	0.952	0.952	0.000	0.000	0.000	0.000
52	A	61	CYS	0	0.015	-0.015	13.310	-0.571	-0.571	0.000	0.000	0.000	0.000
53	A	62	GLY	0	0.017	0.011	16.972	-0.172	-0.172	0.000	0.000	0.000	0.000
54	A	63	TYR	0	-0.021	-0.059	19.427	-0.658	-0.658	0.000	0.000	0.000	0.000
55	A	64	ILE	0	-0.008	0.016	17.618	-0.464	-0.464	0.000	0.000	0.000	0.000
56	A	65	GLY	0	0.029	-0.017	21.838	0.101	0.101	0.000	0.000	0.000	0.000
57	A	66	GLN	0	-0.111	-0.050	25.011	-0.183	-0.183	0.000	0.000	0.000	0.000
58	A	67	GLY	0	0.000	-0.012	28.825	0.012	0.012	0.000	0.000	0.000	0.000
59	A	68	MET	0	-0.089	-0.031	25.292	-0.077	-0.077	0.000	0.000	0.000	0.000
60	A	69	LEU	0	-0.030	0.013	21.129	-0.170	-0.170	0.000	0.000	0.000	0.000
61	A	70	SER	0	0.030	0.002	24.194	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	71	GLY	0	0.038	0.007	20.227	0.223	0.223	0.000	0.000	0.000	0.000
63	A	72	ALA	0	-0.040	-0.017	17.141	-0.407	-0.407	0.000	0.000	0.000	0.000
64	A	73	CYS	0	-0.006	0.023	15.013	0.490	0.490	0.000	0.000	0.000	0.000
65	A	74	PRO	0	0.035	0.024	10.511	-0.523	-0.523	0.000	0.000	0.000	0.000
66	A	75	GLY	0	0.048	0.023	11.310	0.678	0.678	0.000	0.000	0.000	0.000
67	A	76	GLU	-1	-0.828	-0.915	7.329	27.830	27.830	0.000	0.000	0.000	0.000
68	A	77	ILE	0	-0.002	-0.007	8.541	-1.735	-1.735	0.000	0.000	0.000	0.000
69	A	78	PHE	0	-0.034	-0.016	10.972	-0.652	-0.652	0.000	0.000	0.000	0.000
70	A	79	THR	0	-0.071	-0.020	12.187	-0.784	-0.784	0.000	0.000	0.000	0.000
71	A	80	SER	0	-0.004	-0.020	13.668	0.693	0.693	0.000	0.000	0.000	0.000
72	A	81	PRO	0	-0.034	0.008	13.609	0.864	0.864	0.000	0.000	0.000	0.000
73	A	82	THR	0	-0.010	-0.032	13.672	-0.594	-0.594	0.000	0.000	0.000	0.000
74	A	83	PRO	0	0.029	-0.001	15.790	0.015	0.015	0.000	0.000	0.000	0.000
75	A	84	ASP	-1	-0.832	-0.896	14.709	17.290	17.290	0.000	0.000	0.000	0.000
76	A	85	LYS	1	0.860	0.927	9.074	-23.346	-23.346	0.000	0.000	0.000	0.000
77	A	86	ILE	0	-0.018	-0.023	15.844	-0.388	-0.388	0.000	0.000	0.000	0.000
78	A	87	PHE	0	-0.025	-0.007	19.121	-0.510	-0.510	0.000	0.000	0.000	0.000
79	A	88	GLU	-1	-0.852	-0.943	18.176	12.791	12.791	0.000	0.000	0.000	0.000
80	A	89	CYS	0	-0.071	-0.016	17.689	-0.472	-0.472	0.000	0.000	0.000	0.000
81	A	90	ALA	0	0.008	-0.015	19.630	-0.468	-0.468	0.000	0.000	0.000	0.000
82	A	91	MET	0	-0.022	-0.012	23.090	-0.570	-0.570	0.000	0.000	0.000	0.000
83	A	92	GLN	0	-0.058	-0.009	20.629	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	93	VAL	0	-0.043	-0.042	22.368	-0.243	-0.243	0.000	0.000	0.000	0.000
85	A	94	ASP	-1	-0.802	-0.904	25.079	9.104	9.104	0.000	0.000	0.000	0.000
86	A	95	GLY	0	0.014	0.022	28.452	-0.052	-0.052	0.000	0.000	0.000	0.000
87	A	96	GLY	0	-0.050	-0.035	31.256	-0.312	-0.312	0.000	0.000	0.000	0.000
88	A	97	GLU	-1	-0.862	-0.934	33.445	7.676	7.676	0.000	0.000	0.000	0.000
89	A	98	GLY	0	0.038	0.020	31.762	-0.140	-0.140	0.000	0.000	0.000	0.000
90	A	99	VAL	0	-0.038	-0.016	25.447	0.162	0.162	0.000	0.000	0.000	0.000
91	A	100	LEU	0	-0.030	-0.017	28.655	-0.138	-0.138	0.000	0.000	0.000	0.000
92	A	101	LEU	0	-0.018	-0.003	23.827	0.379	0.379	0.000	0.000	0.000	0.000
93	A	102	ILE	0	0.016	0.001	25.107	-0.318	-0.318	0.000	0.000	0.000	0.000
94	A	103	ILE	0	0.002	0.021	23.148	0.551	0.551	0.000	0.000	0.000	0.000
95	A	104	LYS	1	0.820	0.915	19.705	-14.018	-14.018	0.000	0.000	0.000	0.000
96	A	105	ASN	0	-0.031	-0.033	24.152	0.410	0.410	0.000	0.000	0.000	0.000
97	A	106	TYR	0	0.007	-0.024	21.720	0.107	0.107	0.000	0.000	0.000	0.000
98	A	107	THR	0	-0.010	-0.014	23.539	0.237	0.237	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.046	0.025	20.137	-0.102	-0.102	0.000	0.000	0.000	0.000
100	A	109	ASP	-1	-0.824	-0.909	19.126	14.616	14.616	0.000	0.000	0.000	0.000
101	A	110	ILE	0	0.003	-0.005	20.943	-0.089	-0.089	0.000	0.000	0.000	0.000
102	A	111	LEU	0	0.027	0.022	22.718	-0.151	-0.151	0.000	0.000	0.000	0.000
103	A	112	ASN	0	-0.003	0.003	17.593	-0.604	-0.604	0.000	0.000	0.000	0.000
104	A	113	PHE	0	0.055	0.009	19.691	-0.065	-0.065	0.000	0.000	0.000	0.000
105	A	114	GLU	-1	-0.851	-0.871	23.189	9.611	9.611	0.000	0.000	0.000	0.000
106	A	115	THR	0	-0.023	-0.029	23.172	-0.258	-0.258	0.000	0.000	0.000	0.000
107	A	116	ALA	0	-0.002	-0.007	21.900	-0.136	-0.136	0.000	0.000	0.000	0.000
108	A	117	THR	0	-0.032	-0.039	23.989	-0.264	-0.264	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.862	-0.914	27.356	9.487	9.487	0.000	0.000	0.000	0.000
110	A	119	LEU	0	0.003	0.004	24.508	-0.198	-0.198	0.000	0.000	0.000	0.000
111	A	120	LEU	0	-0.030	-0.001	24.175	-0.155	-0.155	0.000	0.000	0.000	0.000
112	A	121	HIS	0	0.001	-0.011	27.898	-0.401	-0.401	0.000	0.000	0.000	0.000
113	A	122	ASP	-1	-0.898	-0.933	31.373	8.653	8.653	0.000	0.000	0.000	0.000
114	A	123	SER	0	-0.098	-0.058	28.663	-0.056	-0.056	0.000	0.000	0.000	0.000
115	A	124	GLY	0	-0.071	-0.034	30.872	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	125	VAL	0	-0.044	-0.013	27.898	-0.157	-0.157	0.000	0.000	0.000	0.000
117	A	126	LYS	1	0.811	0.906	31.255	-8.106	-8.106	0.000	0.000	0.000	0.000
118	A	127	VAL	0	0.022	0.017	28.268	0.162	0.162	0.000	0.000	0.000	0.000
119	A	128	THR	0	-0.001	-0.028	30.670	-0.258	-0.258	0.000	0.000	0.000	0.000
120	A	129	THR	0	0.048	0.028	27.882	0.180	0.180	0.000	0.000	0.000	0.000
121	A	130	VAL	0	-0.006	0.005	28.835	-0.389	-0.389	0.000	0.000	0.000	0.000
122	A	131	VAL	0	0.024	0.020	28.154	0.371	0.371	0.000	0.000	0.000	0.000
123	A	132	ILE	0	-0.053	-0.026	27.167	-0.360	-0.360	0.000	0.000	0.000	0.000
124	A	133	ASP	-1	-0.719	-0.831	28.126	9.204	9.204	0.000	0.000	0.000	0.000
125	A	134	ASP	-1	-0.739	-0.834	28.783	9.822	9.822	0.000	0.000	0.000	0.000
126	A	135	ASP	-1	-0.792	-0.870	28.802	9.817	9.817	0.000	0.000	0.000	0.000
127	A	136	VAL	0	-0.024	-0.026	30.912	-0.082	-0.082	0.000	0.000	0.000	0.000
128	A	137	ALA	0	-0.033	0.007	31.868	-0.255	-0.255	0.000	0.000	0.000	0.000
129	A	138	VAL	0	0.013	0.002	30.670	-0.178	-0.178	0.000	0.000	0.000	0.000
130	A	139	LYS	1	0.814	0.897	32.067	-8.423	-8.423	0.000	0.000	0.000	0.000
131	A	140	ASP	-1	-0.856	-0.922	30.980	8.798	8.798	0.000	0.000	0.000	0.000
132	A	141	SER	0	0.045	0.031	27.448	0.195	0.195	0.000	0.000	0.000	0.000
133	A	142	LEU	0	-0.009	-0.012	24.260	0.012	0.012	0.000	0.000	0.000	0.000
134	A	143	TYR	0	-0.017	0.003	20.622	0.253	0.253	0.000	0.000	0.000	0.000
135	A	144	THR	0	-0.014	-0.015	24.055	0.324	0.324	0.000	0.000	0.000	0.000
136	A	145	ALA	0	0.012	0.019	26.964	-0.206	-0.206	0.000	0.000	0.000	0.000
137	A	146	GLY	0	0.023	0.021	30.509	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	147	ARG	1	0.865	0.936	31.396	-8.178	-8.178	0.000	0.000	0.000	0.000
139	A	148	ARG	1	0.816	0.873	25.575	-10.625	-10.625	0.000	0.000	0.000	0.000
140	A	149	GLY	0	0.038	0.028	25.814	-0.342	-0.342	0.000	0.000	0.000	0.000
141	A	150	VAL	0	-0.035	-0.020	24.297	0.595	0.595	0.000	0.000	0.000	0.000
142	A	151	ALA	0	0.084	0.037	25.655	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	152	ASN	0	0.005	0.002	26.637	-0.188	-0.188	0.000	0.000	0.000	0.000
144	A	153	THR	0	-0.007	-0.014	23.886	-0.193	-0.193	0.000	0.000	0.000	0.000
145	A	154	VAL	0	0.029	0.022	23.870	-0.119	-0.119	0.000	0.000	0.000	0.000
146	A	155	LEU	0	-0.039	-0.019	26.386	-0.174	-0.174	0.000	0.000	0.000	0.000
147	A	156	ILE	0	0.013	0.011	29.290	-0.241	-0.241	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.777	-0.898	22.996	11.954	11.954	0.000	0.000	0.000	0.000
149	A	158	LYS	1	0.819	0.926	27.676	-8.940	-8.940	0.000	0.000	0.000	0.000
150	A	159	LEU	0	-0.051	-0.022	29.896	-0.233	-0.233	0.000	0.000	0.000	0.000
151	A	160	VAL	0	0.032	0.004	30.746	-0.241	-0.241	0.000	0.000	0.000	0.000
152	A	161	GLY	0	0.048	0.035	29.786	-0.078	-0.078	0.000	0.000	0.000	0.000
153	A	162	ALA	0	-0.036	-0.021	30.572	-0.126	-0.126	0.000	0.000	0.000	0.000
154	A	163	ALA	0	-0.018	-0.003	33.805	-0.222	-0.222	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.066	0.033	31.700	-0.194	-0.194	0.000	0.000	0.000	0.000
156	A	165	GLU	-1	-0.798	-0.899	30.976	9.180	9.180	0.000	0.000	0.000	0.000
157	A	166	ARG	1	0.763	0.856	33.779	-7.638	-7.638	0.000	0.000	0.000	0.000
158	A	167	GLY	0	-0.057	-0.043	37.138	-0.135	-0.135	0.000	0.000	0.000	0.000
159	A	168	ASP	-1	-0.835	-0.871	37.171	7.393	7.393	0.000	0.000	0.000	0.000
160	A	169	SER	0	0.065	0.025	36.649	0.194	0.194	0.000	0.000	0.000	0.000
161	A	170	LEU	0	0.020	0.022	31.826	0.040	0.040	0.000	0.000	0.000	0.000
162	A	171	ASP	-1	-0.824	-0.894	35.003	7.867	7.867	0.000	0.000	0.000	0.000
163	A	172	ALA	0	0.036	0.022	37.574	0.022	0.022	0.000	0.000	0.000	0.000
164	A	173	CYS	0	-0.037	-0.018	33.262	0.046	0.046	0.000	0.000	0.000	0.000
165	A	174	ALA	0	0.021	0.004	33.494	0.176	0.176	0.000	0.000	0.000	0.000
166	A	175	GLU	-1	-0.955	-0.977	34.506	7.267	7.267	0.000	0.000	0.000	0.000
167	A	176	LEU	0	-0.042	-0.008	35.520	-0.033	-0.033	0.000	0.000	0.000	0.000
168	A	177	GLY	0	0.041	0.002	32.746	0.036	0.036	0.000	0.000	0.000	0.000
169	A	178	ARG	1	0.876	0.942	33.525	-8.310	-8.310	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.815	0.899	35.333	-7.266	-7.266	0.000	0.000	0.000	0.000
171	A	180	LEU	0	0.004	-0.010	34.243	-0.056	-0.056	0.000	0.000	0.000	0.000
172	A	181	ASN	0	0.054	0.006	32.234	0.154	0.154	0.000	0.000	0.000	0.000
173	A	182	ASN	0	-0.039	-0.033	33.891	0.044	0.044	0.000	0.000	0.000	0.000
174	A	183	GLN	0	-0.059	-0.034	37.063	-0.289	-0.289	0.000	0.000	0.000	0.000
175	A	184	GLY	0	0.011	0.020	34.623	-0.104	-0.104	0.000	0.000	0.000	0.000
176	A	185	HIS	0	-0.041	-0.013	34.492	0.243	0.243	0.000	0.000	0.000	0.000
177	A	186	SER	0	-0.009	-0.039	30.173	-0.050	-0.050	0.000	0.000	0.000	0.000
178	A	187	ILE	0	0.018	0.024	31.521	-0.052	-0.052	0.000	0.000	0.000	0.000
179	A	188	GLY	0	0.034	0.006	28.858	0.053	0.053	0.000	0.000	0.000	0.000
180	A	189	ILE	0	-0.051	-0.006	29.780	-0.170	-0.170	0.000	0.000	0.000	0.000
181	A	190	ALA	0	0.014	-0.014	26.453	0.282	0.282	0.000	0.000	0.000	0.000
182	A	191	LEU	0	0.008	0.005	28.418	-0.247	-0.247	0.000	0.000	0.000	0.000
183	A	192	GLY	0	0.004	0.000	25.664	-0.097	-0.097	0.000	0.000	0.000	0.000
184	A	193	ALA	0	-0.022	0.003	22.423	0.117	0.117	0.000	0.000	0.000	0.000
185	A	194	CYS	0	-0.026	0.011	17.871	-0.067	-0.067	0.000	0.000	0.000	0.000
186	A	195	THR	0	-0.084	-0.077	14.338	1.408	1.408	0.000	0.000	0.000	0.000
187	A	203	SER	0	-0.033	-0.033	18.872	-0.233	-0.233	0.000	0.000	0.000	0.000
188	A	204	PHE	0	-0.006	-0.011	20.357	-0.410	-0.410	0.000	0.000	0.000	0.000
189	A	205	THR	0	-0.015	-0.011	24.043	0.157	0.157	0.000	0.000	0.000	0.000
190	A	206	LEU	0	0.017	0.007	26.706	-0.155	-0.155	0.000	0.000	0.000	0.000
191	A	207	ALA	0	-0.005	0.002	30.010	0.081	0.081	0.000	0.000	0.000	0.000
192	A	208	ASP	-1	-0.896	-0.954	32.956	9.274	9.274	0.000	0.000	0.000	0.000
193	A	209	ASN	0	-0.079	-0.042	33.790	-0.283	-0.283	0.000	0.000	0.000	0.000
194	A	210	GLU	-1	-0.883	-0.928	32.944	9.063	9.063	0.000	0.000	0.000	0.000
195	A	211	MET	0	-0.034	-0.014	31.652	0.324	0.324	0.000	0.000	0.000	0.000
196	A	212	GLU	-1	-0.777	-0.875	27.926	10.180	10.180	0.000	0.000	0.000	0.000
197	A	213	PHE	0	-0.001	-0.012	30.889	0.144	0.144	0.000	0.000	0.000	0.000
198	A	214	GLY	0	0.055	0.009	31.620	-0.151	-0.151	0.000	0.000	0.000	0.000
199	A	215	VAL	0	-0.045	-0.008	25.291	0.074	0.074	0.000	0.000	0.000	0.000
200	A	216	GLY	0	0.014	0.021	25.039	-0.175	-0.175	0.000	0.000	0.000	0.000
201	A	217	ILE	0	-0.007	-0.025	20.809	0.216	0.216	0.000	0.000	0.000	0.000
202	A	218	HIS	1	0.842	0.928	18.183	-13.950	-13.950	0.000	0.000	0.000	0.000
203	A	219	GLY	0	0.010	0.014	19.827	0.395	0.395	0.000	0.000	0.000	0.000
204	A	220	GLU	-1	-0.862	-0.947	22.064	12.659	12.659	0.000	0.000	0.000	0.000
205	A	221	PRO	0	0.022	0.000	24.781	-0.181	-0.181	0.000	0.000	0.000	0.000
206	A	222	GLY	0	-0.001	0.010	28.243	0.053	0.053	0.000	0.000	0.000	0.000
207	A	223	ILE	0	-0.093	-0.041	31.141	-0.091	-0.091	0.000	0.000	0.000	0.000
208	A	224	ASP	-1	-0.850	-0.896	34.589	8.090	8.090	0.000	0.000	0.000	0.000
209	A	225	ARG	1	0.789	0.900	28.242	-10.059	-10.059	0.000	0.000	0.000	0.000
210	A	226	ARG	1	0.789	0.852	35.086	-8.346	-8.346	0.000	0.000	0.000	0.000
211	A	227	PRO	0	0.005	-0.014	36.391	0.196	0.196	0.000	0.000	0.000	0.000
212	A	228	PHE	0	0.029	0.014	35.154	-0.130	-0.130	0.000	0.000	0.000	0.000
213	A	229	SER	0	-0.052	-0.019	37.288	-0.128	-0.128	0.000	0.000	0.000	0.000
214	A	230	SER	0	-0.010	-0.041	39.583	-0.088	-0.088	0.000	0.000	0.000	0.000
215	A	231	LEU	0	0.045	0.039	34.753	0.051	0.051	0.000	0.000	0.000	0.000
216	A	232	ASP	-1	-0.849	-0.923	38.100	7.391	7.391	0.000	0.000	0.000	0.000
217	A	233	GLN	0	0.026	0.030	41.227	0.036	0.036	0.000	0.000	0.000	0.000
218	A	234	THR	0	0.034	0.015	35.025	0.016	0.016	0.000	0.000	0.000	0.000
219	A	235	VAL	0	-0.009	-0.013	36.325	0.086	0.086	0.000	0.000	0.000	0.000
220	A	236	ASP	-1	-0.798	-0.860	38.370	7.005	7.005	0.000	0.000	0.000	0.000
221	A	237	GLU	-1	-0.801	-0.886	38.498	7.886	7.886	0.000	0.000	0.000	0.000
222	A	238	MET	0	-0.037	0.011	32.267	0.051	0.051	0.000	0.000	0.000	0.000
223	A	239	PHE	0	0.014	-0.001	37.433	0.026	0.026	0.000	0.000	0.000	0.000
224	A	240	ASP	-1	-0.790	-0.884	39.773	6.872	6.872	0.000	0.000	0.000	0.000
225	A	241	THR	0	-0.027	-0.030	37.210	-0.084	-0.084	0.000	0.000	0.000	0.000
226	A	242	LEU	0	-0.045	-0.019	34.848	0.014	0.014	0.000	0.000	0.000	0.000
227	A	243	LEU	0	-0.045	-0.003	38.750	-0.071	-0.071	0.000	0.000	0.000	0.000
228	A	244	VAL	0	-0.052	-0.023	42.375	-0.078	-0.078	0.000	0.000	0.000	0.000
229	A	245	ASN	0	-0.057	-0.034	37.056	-0.246	-0.246	0.000	0.000	0.000	0.000
230	A	246	GLY	0	0.055	0.032	39.188	0.150	0.150	0.000	0.000	0.000	0.000
231	A	247	SER	0	-0.049	-0.023	40.321	0.035	0.035	0.000	0.000	0.000	0.000
232	A	248	TYR	0	-0.019	-0.042	33.950	0.085	0.085	0.000	0.000	0.000	0.000
233	A	249	HIS	0	-0.021	0.006	40.152	0.022	0.022	0.000	0.000	0.000	0.000
234	A	250	ARG	1	0.739	0.840	34.571	-8.226	-8.226	0.000	0.000	0.000	0.000
235	A	251	THR	0	0.002	-0.007	37.024	-0.190	-0.190	0.000	0.000	0.000	0.000
236	A	252	LEU	0	-0.040	0.005	32.470	0.229	0.229	0.000	0.000	0.000	0.000
237	A	253	ARG	1	0.808	0.856	30.805	-9.476	-9.476	0.000	0.000	0.000	0.000
238	A	254	PHE	0	-0.039	-0.032	32.010	0.254	0.254	0.000	0.000	0.000	0.000
239	A	255	TRP	0	0.033	0.027	31.738	-0.082	-0.082	0.000	0.000	0.000	0.000
240	A	256	ASP	-1	-0.828	-0.889	33.730	7.424	7.424	0.000	0.000	0.000	0.000
241	A	257	TYR	0	-0.019	-0.055	34.975	0.018	0.018	0.000	0.000	0.000	0.000
242	A	258	GLN	0	-0.056	-0.018	36.864	-0.114	-0.114	0.000	0.000	0.000	0.000
243	A	259	GLN	0	-0.129	-0.082	40.242	-0.288	-0.288	0.000	0.000	0.000	0.000
244	A	260	GLY	0	-0.021	0.010	36.964	-0.046	-0.046	0.000	0.000	0.000	0.000
245	A	261	SER	0	-0.048	-0.035	36.092	0.007	0.007	0.000	0.000	0.000	0.000
246	A	262	TRP	0	-0.051	-0.030	29.150	0.004	0.004	0.000	0.000	0.000	0.000
247	A	263	GLN	0	-0.033	-0.007	35.475	-0.306	-0.306	0.000	0.000	0.000	0.000
248	A	264	GLU	-1	-0.902	-0.946	35.936	8.458	8.458	0.000	0.000	0.000	0.000
249	A	265	GLU	-1	-0.834	-0.917	38.025	7.365	7.365	0.000	0.000	0.000	0.000
250	A	266	GLN	0	-0.061	-0.022	38.785	0.040	0.040	0.000	0.000	0.000	0.000
251	A	267	GLN	0	-0.018	-0.014	37.523	-0.074	-0.074	0.000	0.000	0.000	0.000
252	A	268	THR	0	-0.015	-0.025	39.906	0.169	0.169	0.000	0.000	0.000	0.000
253	A	269	LYS	1	0.786	0.918	34.111	-8.674	-8.674	0.000	0.000	0.000	0.000
254	A	270	GLN	0	0.007	-0.001	40.386	-0.187	-0.187	0.000	0.000	0.000	0.000
255	A	271	PRO	0	0.008	0.002	41.645	0.170	0.170	0.000	0.000	0.000	0.000
256	A	272	LEU	0	-0.015	0.003	39.130	-0.101	-0.101	0.000	0.000	0.000	0.000
257	A	273	GLN	0	-0.012	-0.013	43.427	-0.123	-0.123	0.000	0.000	0.000	0.000
258	A	274	SER	0	-0.037	-0.043	47.129	0.008	0.008	0.000	0.000	0.000	0.000
259	A	275	GLY	0	-0.038	-0.016	49.061	-0.105	-0.105	0.000	0.000	0.000	0.000
260	A	276	ASP	-1	-0.839	-0.895	43.961	6.741	6.741	0.000	0.000	0.000	0.000
261	A	277	ARG	1	0.731	0.820	44.384	-6.487	-6.487	0.000	0.000	0.000	0.000
262	A	278	VAL	0	-0.010	-0.014	39.488	0.070	0.070	0.000	0.000	0.000	0.000
263	A	279	ILE	0	0.007	0.011	34.732	-0.071	-0.071	0.000	0.000	0.000	0.000
264	A	280	ALA	0	-0.006	-0.007	35.668	0.041	0.041	0.000	0.000	0.000	0.000
265	A	281	LEU	0	-0.007	-0.007	27.838	0.069	0.069	0.000	0.000	0.000	0.000
266	A	282	VAL	0	-0.023	-0.008	31.587	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	283	ASN	0	0.021	-0.011	24.422	0.260	0.260	0.000	0.000	0.000	0.000
268	A	284	ASN	0	0.006	-0.009	23.734	-0.103	-0.103	0.000	0.000	0.000	0.000
269	A	285	LEU	0	-0.001	-0.004	23.108	0.256	0.256	0.000	0.000	0.000	0.000
270	A	286	GLY	0	0.070	0.030	21.003	0.682	0.682	0.000	0.000	0.000	0.000
271	A	287	ALA	0	-0.033	-0.006	21.715	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	288	THR	0	-0.031	-0.023	23.725	-0.440	-0.440	0.000	0.000	0.000	0.000
273	A	289	PRO	0	-0.010	0.005	27.276	0.159	0.159	0.000	0.000	0.000	0.000
274	A	290	LEU	0	0.039	0.001	28.989	-0.249	-0.249	0.000	0.000	0.000	0.000
275	A	291	SER	0	-0.012	-0.015	30.676	-0.174	-0.174	0.000	0.000	0.000	0.000
276	A	292	GLU	-1	-0.878	-0.943	32.096	9.210	9.210	0.000	0.000	0.000	0.000
277	A	293	LEU	0	-0.008	0.008	28.279	-0.219	-0.219	0.000	0.000	0.000	0.000
278	A	294	TYR	0	0.022	0.003	32.904	-0.172	-0.172	0.000	0.000	0.000	0.000
279	A	295	GLY	0	-0.004	0.010	36.114	-0.263	-0.263	0.000	0.000	0.000	0.000
280	A	296	VAL	0	0.003	-0.005	33.635	-0.231	-0.231	0.000	0.000	0.000	0.000
281	A	297	TYR	0	0.028	0.009	35.958	-0.161	-0.161	0.000	0.000	0.000	0.000
282	A	298	ASN	0	-0.004	0.009	37.581	-0.260	-0.260	0.000	0.000	0.000	0.000
283	A	299	ARG	1	0.760	0.855	40.093	-7.256	-7.256	0.000	0.000	0.000	0.000
284	A	300	LEU	0	0.055	0.021	36.389	-0.162	-0.162	0.000	0.000	0.000	0.000
285	A	301	THR	0	0.027	0.007	40.267	-0.083	-0.083	0.000	0.000	0.000	0.000
286	A	302	THR	0	-0.073	-0.032	42.693	-0.220	-0.220	0.000	0.000	0.000	0.000
287	A	303	ARG	1	0.730	0.829	42.762	-7.049	-7.049	0.000	0.000	0.000	0.000
288	A	304	CYS	0	-0.021	0.001	41.456	-0.053	-0.053	0.000	0.000	0.000	0.000
289	A	305	GLN	0	0.007	0.007	44.308	-0.059	-0.059	0.000	0.000	0.000	0.000
290	A	306	GLN	0	-0.061	-0.040	47.641	-0.077	-0.077	0.000	0.000	0.000	0.000
291	A	307	ALA	0	0.011	0.023	46.075	-0.122	-0.122	0.000	0.000	0.000	0.000
292	A	308	GLY	0	0.009	0.018	48.203	-0.060	-0.060	0.000	0.000	0.000	0.000
293	A	309	LEU	0	-0.030	-0.003	42.480	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	310	THR	0	-0.020	-0.023	45.269	-0.041	-0.041	0.000	0.000	0.000	0.000
295	A	311	ILE	0	0.002	-0.017	39.190	0.068	0.068	0.000	0.000	0.000	0.000
296	A	312	GLU	-1	-0.808	-0.867	41.381	6.706	6.706	0.000	0.000	0.000	0.000
297	A	313	ARG	1	0.730	0.822	37.178	-7.324	-7.324	0.000	0.000	0.000	0.000
298	A	314	ASN	0	-0.057	-0.039	35.459	0.173	0.173	0.000	0.000	0.000	0.000
299	A	315	LEU	0	0.039	0.039	28.721	0.056	0.056	0.000	0.000	0.000	0.000
300	A	316	ILE	0	0.003	-0.006	31.302	-0.067	-0.067	0.000	0.000	0.000	0.000
301	A	317	GLY	0	-0.006	-0.004	27.697	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	318	ALA	0	-0.011	0.006	22.525	-0.074	-0.074	0.000	0.000	0.000	0.000
303	A	319	TYR	0	0.019	0.003	23.122	0.111	0.111	0.000	0.000	0.000	0.000
304	A	320	CYS	0	0.018	0.011	21.333	0.205	0.205	0.000	0.000	0.000	0.000
305	A	321	THR	0	-0.047	-0.004	18.419	-0.237	-0.237	0.000	0.000	0.000	0.000
306	A	322	SER	0	0.019	-0.005	18.517	-0.050	-0.050	0.000	0.000	0.000	0.000
307	A	323	LEU	0	-0.006	-0.002	12.685	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	324	ASP	-1	-0.791	-0.854	16.797	16.331	16.331	0.000	0.000	0.000	0.000
309	A	325	MET	0	-0.026	0.005	18.936	-0.771	-0.771	0.000	0.000	0.000	0.000
310	A	326	THR	0	-0.003	0.014	21.959	-0.339	-0.339	0.000	0.000	0.000	0.000
311	A	327	GLY	0	0.068	0.019	25.185	-0.394	-0.394	0.000	0.000	0.000	0.000
312	A	328	PHE	0	-0.010	0.012	26.646	0.209	0.209	0.000	0.000	0.000	0.000
313	A	329	SER	0	0.041	0.014	27.777	0.013	0.013	0.000	0.000	0.000	0.000
314	A	330	ILE	0	-0.050	-0.015	29.584	-0.047	-0.047	0.000	0.000	0.000	0.000
315	A	331	THR	0	0.010	-0.016	30.539	0.114	0.114	0.000	0.000	0.000	0.000
316	A	332	LEU	0	-0.040	-0.020	32.885	-0.132	-0.132	0.000	0.000	0.000	0.000
317	A	333	LEU	0	0.050	0.026	33.682	0.016	0.016	0.000	0.000	0.000	0.000
318	A	334	LYS	1	0.881	0.934	36.744	-6.867	-6.867	0.000	0.000	0.000	0.000
319	A	335	VAL	0	-0.043	-0.016	38.252	0.105	0.105	0.000	0.000	0.000	0.000
320	A	336	ASP	-1	-0.753	-0.842	41.174	6.914	6.914	0.000	0.000	0.000	0.000
321	A	337	ASP	-1	-0.759	-0.859	42.664	6.604	6.604	0.000	0.000	0.000	0.000
322	A	338	GLU	-1	-0.916	-0.952	42.835	6.653	6.653	0.000	0.000	0.000	0.000
323	A	339	THR	0	-0.042	-0.047	37.631	0.211	0.211	0.000	0.000	0.000	0.000
324	A	340	LEU	0	-0.035	-0.016	38.535	0.217	0.217	0.000	0.000	0.000	0.000
325	A	341	ALA	0	0.001	0.002	39.708	0.117	0.117	0.000	0.000	0.000	0.000
326	A	342	LEU	0	-0.026	-0.007	36.291	0.080	0.080	0.000	0.000	0.000	0.000
327	A	343	TRP	0	0.026	0.008	31.481	0.338	0.338	0.000	0.000	0.000	0.000
328	A	344	ASP	-1	-0.787	-0.878	35.482	7.669	7.669	0.000	0.000	0.000	0.000
329	A	345	ALA	0	-0.047	-0.008	36.594	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	346	PRO	0	-0.082	-0.053	34.543	0.152	0.152	0.000	0.000	0.000	0.000
331	A	347	VAL	0	0.028	0.036	28.373	0.042	0.042	0.000	0.000	0.000	0.000
332	A	348	HIS	1	0.761	0.868	28.559	-9.391	-9.391	0.000	0.000	0.000	0.000
333	A	349	THR	0	0.026	0.026	23.541	0.213	0.213	0.000	0.000	0.000	0.000
334	A	350	PRO	0	-0.007	-0.004	19.780	-0.276	-0.276	0.000	0.000	0.000	0.000
335	A	351	ALA	0	-0.012	0.007	21.762	0.036	0.036	0.000	0.000	0.000	0.000
336	A	352	LEU	0	-0.027	0.000	23.727	-0.385	-0.385	0.000	0.000	0.000	0.000
337	A	353	ASN	0	0.032	0.019	27.226	-0.050	-0.050	0.000	0.000	0.000	0.000
338	A	354	TRP	0	-0.020	-0.004	29.648	-0.069	-0.069	0.000	0.000	0.000	0.000
339	A	355	GLY	0	0.054	0.031	33.487	0.016	0.016	0.000	0.000	0.000	0.000
340	A	356	LYS	1	0.986	0.996	35.601	-6.971	-6.971	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ASP)