FMO DATABASE

FMODB ID: Z694N

Calculation Name: 3NND-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NND

Chain ID: B

ChEMBL ID:

UniProt ID: Q6N1K8

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	342
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4563701.608932
FMO2-HF: Nuclear repulsion	4434112.017868
FMO2-HF: Total energy	-129589.591063
FMO2-MP2: Total energy	-129968.577242

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(B:14:ASP)

Summations of interaction energy for fragment #1(B:14: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.
-106.779	-103.101	22.006	-10.812	-14.871	0.134

Interaction energy analysis for fragmet #1(B:14:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.804 / q_NPA : -0.905

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	B	16	LYS	1	0.810	0.908	2.050	-71.933	-71.293	8.514	-4.128	-5.026	0.040
4	B	17	ILE	0	0.020	0.006	4.975	-5.553	-5.477	-0.001	-0.007	-0.067	0.000
5	B	18	ALA	0	0.045	0.021	8.682	-0.226	-0.226	0.000	0.000	0.000	0.000
6	B	19	LEU	0	-0.056	-0.031	11.459	-0.706	-0.706	0.000	0.000	0.000	0.000
7	B	20	ILE	0	0.024	0.020	14.810	-0.252	-0.252	0.000	0.000	0.000	0.000
8	B	21	TYR	0	-0.071	-0.082	17.840	-0.161	-0.161	0.000	0.000	0.000	0.000
9	B	22	GLY	0	0.049	0.051	20.955	0.080	0.080	0.000	0.000	0.000	0.000
10	B	23	LYS	1	0.817	0.896	17.655	-17.623	-17.623	0.000	0.000	0.000	0.000
11	B	24	THR	0	-0.041	-0.048	22.849	-0.465	-0.465	0.000	0.000	0.000	0.000
12	B	25	GLY	0	0.041	0.017	26.381	0.054	0.054	0.000	0.000	0.000	0.000
13	B	26	PRO	0	-0.029	-0.031	29.598	0.008	0.008	0.000	0.000	0.000	0.000
14	B	27	LEU	0	-0.004	-0.002	27.714	-0.206	-0.206	0.000	0.000	0.000	0.000
15	B	28	GLU	-1	-0.803	-0.873	25.902	11.673	11.673	0.000	0.000	0.000	0.000
16	B	29	ALA	0	-0.034	-0.013	25.636	0.387	0.387	0.000	0.000	0.000	0.000
17	B	30	TYR	0	0.039	0.011	25.851	0.244	0.244	0.000	0.000	0.000	0.000
18	B	31	ALA	0	-0.018	0.017	22.340	0.517	0.517	0.000	0.000	0.000	0.000
19	B	32	LYS	1	0.862	0.903	21.120	-11.715	-11.715	0.000	0.000	0.000	0.000
20	B	33	GLN	0	0.006	0.020	21.424	0.375	0.375	0.000	0.000	0.000	0.000
21	B	34	THR	0	0.028	0.008	18.741	0.263	0.263	0.000	0.000	0.000	0.000
22	B	35	GLU	-1	-0.777	-0.856	16.273	18.315	18.315	0.000	0.000	0.000	0.000
23	B	36	THR	0	-0.019	-0.013	16.713	1.056	1.056	0.000	0.000	0.000	0.000
24	B	37	GLY	0	0.013	-0.008	18.251	0.389	0.389	0.000	0.000	0.000	0.000
25	B	38	LEU	0	-0.026	-0.004	12.636	0.416	0.416	0.000	0.000	0.000	0.000
26	B	39	MET	0	-0.011	-0.001	12.092	1.845	1.845	0.000	0.000	0.000	0.000
27	B	40	MET	0	-0.015	-0.012	14.211	0.440	0.440	0.000	0.000	0.000	0.000
28	B	41	GLY	0	0.030	0.012	16.263	-0.270	-0.270	0.000	0.000	0.000	0.000
29	B	42	LEU	0	0.002	-0.004	9.347	0.364	0.364	0.000	0.000	0.000	0.000
30	B	43	GLU	-1	-0.797	-0.848	12.388	19.515	19.515	0.000	0.000	0.000	0.000
31	B	44	TYR	0	-0.042	-0.029	13.916	-0.239	-0.239	0.000	0.000	0.000	0.000
32	B	45	ALA	0	-0.014	-0.014	13.618	-0.448	-0.448	0.000	0.000	0.000	0.000
33	B	46	THR	0	-0.094	-0.051	9.608	0.136	0.136	0.000	0.000	0.000	0.000
34	B	47	LYS	1	0.915	0.956	12.972	-17.356	-17.356	0.000	0.000	0.000	0.000
35	B	48	GLY	0	0.039	0.025	14.553	-0.815	-0.815	0.000	0.000	0.000	0.000
36	B	49	THR	0	-0.041	-0.027	10.525	0.365	0.365	0.000	0.000	0.000	0.000
37	B	50	MET	0	0.018	0.003	7.894	2.450	2.450	0.000	0.000	0.000	0.000
38	B	51	THR	0	0.025	0.027	6.355	6.029	6.029	0.000	0.000	0.000	0.000
39	B	52	LEU	0	0.005	-0.005	6.585	-5.768	-5.768	0.000	0.000	0.000	0.000
40	B	53	ASP	-1	-0.832	-0.910	7.249	29.172	29.172	0.000	0.000	0.000	0.000
41	B	54	GLY	0	-0.014	-0.005	7.547	-0.307	-0.307	0.000	0.000	0.000	0.000
42	B	55	ARG	1	0.854	0.946	3.281	-40.944	-38.920	0.100	-0.992	-1.132	0.006
43	B	56	LYS	1	0.845	0.918	1.883	-76.183	-77.059	12.323	-5.526	-5.921	0.074
44	B	57	ILE	0	0.003	-0.015	3.166	-1.865	-1.719	0.933	0.588	-1.667	0.008
45	B	58	VAL	0	-0.042	-0.008	3.140	-9.344	-7.662	0.140	-0.709	-1.112	0.006
46	B	59	VAL	0	0.004	-0.006	5.205	-1.883	-1.929	-0.001	-0.001	0.048	0.000
47	B	60	ILE	0	0.008	0.015	6.927	-1.533	-1.533	0.000	0.000	0.000	0.000
48	B	61	THR	0	-0.050	-0.023	10.638	-1.867	-1.867	0.000	0.000	0.000	0.000
49	B	62	LYS	1	0.799	0.864	13.297	-20.756	-20.756	0.000	0.000	0.000	0.000
50	B	63	ASP	-1	-0.785	-0.888	17.025	12.998	12.998	0.000	0.000	0.000	0.000
51	B	64	ASP	-1	-0.735	-0.842	20.805	13.067	13.067	0.000	0.000	0.000	0.000
52	B	65	GLN	0	0.000	0.010	22.755	-1.103	-1.103	0.000	0.000	0.000	0.000
53	B	66	SER	0	-0.067	-0.056	25.296	-0.639	-0.639	0.000	0.000	0.000	0.000
54	B	67	LYS	1	0.865	0.941	26.468	-11.205	-11.205	0.000	0.000	0.000	0.000
55	B	68	PRO	0	0.027	-0.005	25.922	0.438	0.438	0.000	0.000	0.000	0.000
56	B	69	ASP	-1	-0.911	-0.947	25.709	11.180	11.180	0.000	0.000	0.000	0.000
57	B	70	LEU	0	0.017	0.003	23.801	0.279	0.279	0.000	0.000	0.000	0.000
58	B	71	SER	0	-0.045	-0.051	21.619	0.638	0.638	0.000	0.000	0.000	0.000
59	B	72	LYS	1	0.835	0.919	20.741	-12.019	-12.019	0.000	0.000	0.000	0.000
60	B	73	ALA	0	-0.029	0.000	21.061	0.400	0.400	0.000	0.000	0.000	0.000
61	B	74	ALA	0	0.045	0.019	18.296	0.717	0.717	0.000	0.000	0.000	0.000
62	B	75	LEU	0	0.007	-0.009	15.608	1.336	1.336	0.000	0.000	0.000	0.000
63	B	76	ALA	0	0.000	0.004	15.576	1.036	1.036	0.000	0.000	0.000	0.000
64	B	77	GLU	-1	-0.862	-0.905	15.279	18.185	18.185	0.000	0.000	0.000	0.000
65	B	78	ALA	0	0.030	0.010	12.242	1.370	1.370	0.000	0.000	0.000	0.000
66	B	79	TYR	0	-0.090	-0.075	10.914	1.977	1.977	0.000	0.000	0.000	0.000
67	B	80	GLN	0	-0.110	-0.052	11.671	0.574	0.574	0.000	0.000	0.000	0.000
68	B	81	ASP	-1	-0.893	-0.950	12.572	18.709	18.709	0.000	0.000	0.000	0.000
69	B	82	ASP	-1	-0.850	-0.920	9.469	24.235	24.235	0.000	0.000	0.000	0.000
70	B	83	GLY	0	-0.017	0.003	7.702	3.993	3.993	0.000	0.000	0.000	0.000
71	B	84	ALA	0	-0.012	-0.014	7.145	4.317	4.317	0.000	0.000	0.000	0.000
72	B	85	ASP	-1	-0.814	-0.896	5.010	45.754	45.720	-0.001	-0.022	0.056	0.000
73	B	86	ILE	0	-0.050	-0.023	8.024	-3.130	-3.130	0.000	0.000	0.000	0.000
74	B	87	ALA	0	0.032	0.028	10.687	1.529	1.529	0.000	0.000	0.000	0.000
75	B	88	ILE	0	-0.025	-0.003	13.437	-0.966	-0.966	0.000	0.000	0.000	0.000
76	B	89	GLY	0	0.074	0.049	16.122	0.340	0.340	0.000	0.000	0.000	0.000
77	B	90	THR	0	0.003	-0.034	19.326	-0.341	-0.341	0.000	0.000	0.000	0.000
78	B	91	SER	0	-0.006	-0.014	21.947	-0.293	-0.293	0.000	0.000	0.000	0.000
79	B	92	SER	0	-0.018	0.009	24.836	-0.596	-0.596	0.000	0.000	0.000	0.000
80	B	93	SER	0	0.033	-0.015	26.457	0.173	0.173	0.000	0.000	0.000	0.000
81	B	94	ALA	0	-0.030	-0.014	28.294	0.060	0.060	0.000	0.000	0.000	0.000
82	B	95	ALA	0	0.008	0.008	24.757	-0.045	-0.045	0.000	0.000	0.000	0.000
83	B	96	ALA	0	0.066	0.021	23.488	0.261	0.261	0.000	0.000	0.000	0.000
84	B	97	LEU	0	-0.063	-0.032	24.540	0.159	0.159	0.000	0.000	0.000	0.000
85	B	98	ALA	0	-0.002	-0.001	26.057	-0.123	-0.123	0.000	0.000	0.000	0.000
86	B	99	ASP	-1	-0.748	-0.868	20.858	14.380	14.380	0.000	0.000	0.000	0.000
87	B	100	LEU	0	-0.058	-0.032	21.557	0.438	0.438	0.000	0.000	0.000	0.000
88	B	101	PRO	0	0.011	0.001	22.638	0.299	0.299	0.000	0.000	0.000	0.000
89	B	102	VAL	0	0.032	0.042	18.448	0.087	0.087	0.000	0.000	0.000	0.000
90	B	103	ALA	0	0.037	0.026	17.725	0.599	0.599	0.000	0.000	0.000	0.000
91	B	104	GLU	-1	-0.896	-0.956	17.912	12.755	12.755	0.000	0.000	0.000	0.000
92	B	105	GLU	-1	-0.871	-0.942	20.260	12.907	12.907	0.000	0.000	0.000	0.000
93	B	106	ASN	0	-0.026	-0.031	15.328	0.527	0.527	0.000	0.000	0.000	0.000
94	B	107	LYS	1	0.840	0.946	15.356	-13.972	-13.972	0.000	0.000	0.000	0.000
95	B	108	LYS	1	0.843	0.939	9.766	-24.029	-24.029	0.000	0.000	0.000	0.000
96	B	109	ILE	0	0.038	0.014	13.363	-0.972	-0.972	0.000	0.000	0.000	0.000
97	B	110	LEU	0	0.005	0.029	14.829	1.111	1.111	0.000	0.000	0.000	0.000
98	B	111	ILE	0	-0.044	-0.024	15.775	-1.026	-1.026	0.000	0.000	0.000	0.000
99	B	112	VAL	0	0.013	-0.015	18.555	0.089	0.089	0.000	0.000	0.000	0.000
100	B	113	GLU	-1	-0.854	-0.915	19.815	13.666	13.666	0.000	0.000	0.000	0.000
101	B	114	PRO	0	0.020	0.017	21.302	0.359	0.359	0.000	0.000	0.000	0.000
102	B	115	ALA	0	-0.075	-0.024	24.304	-1.083	-1.083	0.000	0.000	0.000	0.000
103	B	126	ASN	0	0.035	0.020	22.233	0.238	0.238	0.000	0.000	0.000	0.000
104	B	127	ARG	1	0.825	0.879	19.674	-13.488	-13.488	0.000	0.000	0.000	0.000
105	B	128	TYR	0	0.002	-0.018	16.822	0.288	0.288	0.000	0.000	0.000	0.000
106	B	129	ILE	0	-0.034	0.011	18.462	0.796	0.796	0.000	0.000	0.000	0.000
107	B	130	PHE	0	-0.001	-0.007	18.183	-0.327	-0.327	0.000	0.000	0.000	0.000
108	B	131	ARG	1	0.921	0.967	21.429	-11.506	-11.506	0.000	0.000	0.000	0.000
109	B	132	THR	0	0.052	0.009	23.120	-0.120	-0.120	0.000	0.000	0.000	0.000
110	B	133	GLY	0	0.014	0.024	24.264	-0.152	-0.152	0.000	0.000	0.000	0.000
111	B	134	ARG	1	0.829	0.907	27.972	-9.677	-9.677	0.000	0.000	0.000	0.000
112	B	135	ASN	0	-0.011	-0.038	28.819	0.002	0.002	0.000	0.000	0.000	0.000
113	B	136	SER	0	0.098	0.041	32.565	0.066	0.066	0.000	0.000	0.000	0.000
114	B	137	SER	0	0.031	0.027	31.129	-0.344	-0.344	0.000	0.000	0.000	0.000
115	B	138	GLN	0	0.039	0.026	28.563	0.135	0.135	0.000	0.000	0.000	0.000
116	B	139	ASP	-1	-0.862	-0.905	32.658	8.939	8.939	0.000	0.000	0.000	0.000
117	B	140	ALA	0	-0.019	-0.008	36.267	-0.262	-0.262	0.000	0.000	0.000	0.000
118	B	141	ILE	0	0.021	0.011	31.498	-0.202	-0.202	0.000	0.000	0.000	0.000
119	B	142	SER	0	-0.034	-0.029	35.426	-0.123	-0.123	0.000	0.000	0.000	0.000
120	B	143	ASN	0	-0.010	-0.010	37.342	-0.283	-0.283	0.000	0.000	0.000	0.000
121	B	144	ALA	0	-0.007	0.005	38.036	-0.210	-0.210	0.000	0.000	0.000	0.000
122	B	145	VAL	0	0.000	-0.008	35.983	-0.174	-0.174	0.000	0.000	0.000	0.000
123	B	146	ALA	0	-0.042	-0.023	39.353	-0.141	-0.141	0.000	0.000	0.000	0.000
124	B	147	ILE	0	0.016	-0.002	42.485	-0.187	-0.187	0.000	0.000	0.000	0.000
125	B	148	GLY	0	-0.037	-0.014	42.261	-0.151	-0.151	0.000	0.000	0.000	0.000
126	B	149	LYS	1	0.884	0.948	39.323	-8.006	-8.006	0.000	0.000	0.000	0.000
127	B	150	GLN	0	-0.007	0.000	44.847	-0.217	-0.217	0.000	0.000	0.000	0.000
128	B	151	GLY	0	0.031	0.027	48.315	0.013	0.013	0.000	0.000	0.000	0.000
129	B	152	VAL	0	0.007	-0.004	49.426	0.021	0.021	0.000	0.000	0.000	0.000
130	B	153	THR	0	0.004	0.006	52.431	-0.114	-0.114	0.000	0.000	0.000	0.000
131	B	154	ILE	0	-0.038	-0.017	53.254	0.057	0.057	0.000	0.000	0.000	0.000
132	B	155	ALA	0	0.018	0.016	57.389	-0.089	-0.089	0.000	0.000	0.000	0.000
133	B	156	THR	0	-0.024	-0.004	59.895	0.057	0.057	0.000	0.000	0.000	0.000
134	B	157	LEU	0	0.021	0.012	61.872	-0.073	-0.073	0.000	0.000	0.000	0.000
135	B	158	ALA	0	0.011	0.009	63.482	0.073	0.073	0.000	0.000	0.000	0.000
136	B	159	GLN	0	0.074	0.037	65.771	-0.091	-0.091	0.000	0.000	0.000	0.000
137	B	160	ASP	-1	-0.876	-0.935	68.748	4.521	4.521	0.000	0.000	0.000	0.000
138	B	161	TYR	0	-0.002	-0.014	67.818	-0.061	-0.061	0.000	0.000	0.000	0.000
139	B	162	ALA	0	0.024	0.012	69.877	0.064	0.064	0.000	0.000	0.000	0.000
140	B	163	PHE	0	0.061	0.024	64.928	0.057	0.057	0.000	0.000	0.000	0.000
141	B	164	GLY	0	-0.032	0.012	65.205	0.097	0.097	0.000	0.000	0.000	0.000
142	B	165	ARG	1	0.846	0.908	65.255	-4.532	-4.532	0.000	0.000	0.000	0.000
143	B	166	ASP	-1	-0.858	-0.933	65.454	4.861	4.861	0.000	0.000	0.000	0.000
144	B	167	GLY	0	-0.007	0.000	61.672	0.090	0.090	0.000	0.000	0.000	0.000
145	B	168	VAL	0	-0.009	-0.014	60.691	0.129	0.129	0.000	0.000	0.000	0.000
146	B	169	ALA	0	-0.027	-0.001	61.566	0.064	0.064	0.000	0.000	0.000	0.000
147	B	170	ALA	0	0.058	0.025	58.820	0.070	0.070	0.000	0.000	0.000	0.000
148	B	171	PHE	0	-0.032	-0.019	54.252	0.127	0.127	0.000	0.000	0.000	0.000
149	B	172	LYS	1	0.874	0.914	56.926	-5.030	-5.030	0.000	0.000	0.000	0.000
150	B	173	GLU	-1	-0.954	-0.969	57.430	5.539	5.539	0.000	0.000	0.000	0.000
151	B	174	ALA	0	-0.020	-0.017	53.313	0.100	0.100	0.000	0.000	0.000	0.000
152	B	175	LEU	0	-0.039	-0.019	53.057	0.135	0.135	0.000	0.000	0.000	0.000
153	B	176	ALA	0	0.033	0.030	54.101	0.082	0.082	0.000	0.000	0.000	0.000
154	B	177	LYS	1	0.880	0.945	48.324	-6.505	-6.505	0.000	0.000	0.000	0.000
155	B	178	THR	0	-0.084	-0.066	49.756	0.187	0.187	0.000	0.000	0.000	0.000
156	B	179	GLY	0	0.037	0.026	49.720	0.125	0.125	0.000	0.000	0.000	0.000
157	B	180	ALA	0	-0.054	-0.008	52.159	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	181	THR	0	-0.020	-0.010	53.537	-0.106	-0.106	0.000	0.000	0.000	0.000
159	B	182	LEU	0	-0.005	-0.010	57.311	0.045	0.045	0.000	0.000	0.000	0.000
160	B	183	ALA	0	-0.023	-0.006	60.027	-0.082	-0.082	0.000	0.000	0.000	0.000
161	B	184	THR	0	0.009	-0.004	62.423	-0.106	-0.106	0.000	0.000	0.000	0.000
162	B	185	GLU	-1	-0.799	-0.871	63.530	5.093	5.093	0.000	0.000	0.000	0.000
163	B	186	GLU	-1	-0.803	-0.854	65.617	4.593	4.593	0.000	0.000	0.000	0.000
164	B	187	TYR	0	-0.023	-0.038	66.327	0.052	0.052	0.000	0.000	0.000	0.000
165	B	188	VAL	0	-0.004	-0.005	68.990	-0.073	-0.073	0.000	0.000	0.000	0.000
166	B	189	PRO	0	0.038	0.018	71.286	0.039	0.039	0.000	0.000	0.000	0.000
167	B	190	THR	0	-0.005	0.012	70.144	0.032	0.032	0.000	0.000	0.000	0.000
168	B	191	THR	0	0.004	-0.008	72.865	-0.037	-0.037	0.000	0.000	0.000	0.000
169	B	192	THR	0	-0.052	-0.013	71.992	-0.057	-0.057	0.000	0.000	0.000	0.000
170	B	193	THR	0	0.016	-0.006	71.344	-0.088	-0.088	0.000	0.000	0.000	0.000
171	B	194	ASP	-1	-0.863	-0.934	67.437	4.801	4.801	0.000	0.000	0.000	0.000
172	B	195	PHE	0	0.004	-0.008	68.292	0.031	0.031	0.000	0.000	0.000	0.000
173	B	196	THR	0	0.071	0.006	69.424	0.021	0.021	0.000	0.000	0.000	0.000
174	B	197	ALA	0	-0.043	-0.029	70.092	0.033	0.033	0.000	0.000	0.000	0.000
175	B	198	VAL	0	-0.013	0.009	67.897	-0.009	-0.009	0.000	0.000	0.000	0.000
176	B	199	GLY	0	0.062	0.023	65.978	0.047	0.047	0.000	0.000	0.000	0.000
177	B	200	GLN	0	0.033	0.008	66.212	0.117	0.117	0.000	0.000	0.000	0.000
178	B	201	ARG	1	0.832	0.884	67.821	-4.523	-4.523	0.000	0.000	0.000	0.000
179	B	202	LEU	0	0.023	0.010	63.141	0.029	0.029	0.000	0.000	0.000	0.000
180	B	203	PHE	0	0.004	-0.007	62.789	0.092	0.092	0.000	0.000	0.000	0.000
181	B	204	ASP	-1	-0.840	-0.907	63.763	4.868	4.868	0.000	0.000	0.000	0.000
182	B	205	ALA	0	-0.027	0.006	64.881	0.014	0.014	0.000	0.000	0.000	0.000
183	B	206	LEU	0	-0.047	-0.028	58.912	0.068	0.068	0.000	0.000	0.000	0.000
184	B	207	LYS	1	0.875	0.903	60.608	-4.851	-4.851	0.000	0.000	0.000	0.000
185	B	208	ASP	-1	-0.876	-0.938	59.778	5.224	5.224	0.000	0.000	0.000	0.000
186	B	209	LYS	1	0.844	0.941	57.938	-5.239	-5.239	0.000	0.000	0.000	0.000
187	B	210	PRO	0	-0.009	0.015	53.475	0.072	0.072	0.000	0.000	0.000	0.000
188	B	211	GLY	0	-0.001	-0.015	51.422	-0.039	-0.039	0.000	0.000	0.000	0.000
189	B	212	LYS	1	0.828	0.888	47.518	-6.716	-6.716	0.000	0.000	0.000	0.000
190	B	213	LYS	1	0.850	0.936	52.199	-5.917	-5.917	0.000	0.000	0.000	0.000
191	B	214	ILE	0	-0.021	0.001	51.368	-0.013	-0.013	0.000	0.000	0.000	0.000
192	B	215	ILE	0	0.058	0.022	55.798	-0.076	-0.076	0.000	0.000	0.000	0.000
193	B	216	TRP	0	0.040	0.003	52.087	0.145	0.145	0.000	0.000	0.000	0.000
194	B	217	VAL	0	-0.012	-0.011	57.948	-0.088	-0.088	0.000	0.000	0.000	0.000
195	B	218	ILE	0	-0.027	-0.007	59.152	0.092	0.092	0.000	0.000	0.000	0.000
196	B	219	TRP	0	-0.001	-0.030	61.469	-0.089	-0.089	0.000	0.000	0.000	0.000
197	B	220	ALA	0	-0.020	-0.007	62.409	0.075	0.075	0.000	0.000	0.000	0.000
198	B	221	GLY	0	0.021	0.021	64.595	0.008	0.008	0.000	0.000	0.000	0.000
199	B	222	GLY	0	-0.012	-0.020	66.338	-0.071	-0.071	0.000	0.000	0.000	0.000
200	B	223	GLY	0	-0.001	-0.003	63.392	0.059	0.059	0.000	0.000	0.000	0.000
201	B	224	ASP	-1	-0.811	-0.895	63.348	4.982	4.982	0.000	0.000	0.000	0.000
202	B	225	PRO	0	0.034	0.028	63.613	0.014	0.014	0.000	0.000	0.000	0.000
203	B	226	LEU	0	-0.008	-0.007	57.908	-0.006	-0.006	0.000	0.000	0.000	0.000
204	B	227	THR	0	-0.002	0.006	60.783	0.083	0.083	0.000	0.000	0.000	0.000
205	B	228	LYS	1	0.822	0.904	62.053	-4.916	-4.916	0.000	0.000	0.000	0.000
206	B	229	LEU	0	-0.035	-0.008	60.961	-0.032	-0.032	0.000	0.000	0.000	0.000
207	B	230	GLN	0	0.003	-0.010	57.309	0.071	0.071	0.000	0.000	0.000	0.000
208	B	231	ASP	-1	-0.814	-0.902	60.909	5.103	5.103	0.000	0.000	0.000	0.000
209	B	232	MET	0	-0.082	-0.011	63.852	-0.067	-0.067	0.000	0.000	0.000	0.000
210	B	233	ASP	-1	-0.771	-0.897	59.270	5.527	5.527	0.000	0.000	0.000	0.000
211	B	234	PRO	0	-0.026	0.016	59.272	0.102	0.102	0.000	0.000	0.000	0.000
212	B	235	LYS	1	0.851	0.908	54.125	-5.734	-5.734	0.000	0.000	0.000	0.000
213	B	236	ARG	1	0.830	0.914	57.046	-5.031	-5.031	0.000	0.000	0.000	0.000
214	B	237	TYR	0	-0.047	-0.014	59.585	-0.064	-0.064	0.000	0.000	0.000	0.000
215	B	238	GLY	0	0.002	-0.004	55.549	0.023	0.023	0.000	0.000	0.000	0.000
216	B	239	ILE	0	-0.082	-0.025	55.360	0.066	0.066	0.000	0.000	0.000	0.000
217	B	240	GLU	-1	-0.834	-0.913	50.426	6.496	6.496	0.000	0.000	0.000	0.000
218	B	241	LEU	0	0.043	0.014	54.510	-0.104	-0.104	0.000	0.000	0.000	0.000
219	B	242	SER	0	0.020	0.008	53.751	0.151	0.151	0.000	0.000	0.000	0.000
220	B	243	THR	0	-0.066	-0.054	53.254	-0.058	-0.058	0.000	0.000	0.000	0.000
221	B	244	GLY	0	0.027	0.029	50.601	-0.048	-0.048	0.000	0.000	0.000	0.000
222	B	245	GLY	0	0.021	0.004	46.329	0.032	0.032	0.000	0.000	0.000	0.000
223	B	246	ASN	0	-0.016	-0.017	41.886	0.014	0.014	0.000	0.000	0.000	0.000
224	B	247	ILE	0	0.063	0.053	45.302	0.044	0.044	0.000	0.000	0.000	0.000
225	B	248	LEU	0	-0.046	0.001	47.296	-0.118	-0.118	0.000	0.000	0.000	0.000
226	B	249	PRO	0	0.029	0.006	44.432	0.156	0.156	0.000	0.000	0.000	0.000
227	B	250	ALA	0	0.024	0.029	39.561	-0.046	-0.046	0.000	0.000	0.000	0.000
228	B	251	LEU	0	-0.023	-0.017	40.128	0.202	0.202	0.000	0.000	0.000	0.000
229	B	252	ALA	0	0.021	-0.006	40.834	-0.146	-0.146	0.000	0.000	0.000	0.000
230	B	253	ALA	0	-0.016	0.000	42.712	-0.104	-0.104	0.000	0.000	0.000	0.000
231	B	254	TYR	0	0.054	0.007	45.793	-0.137	-0.137	0.000	0.000	0.000	0.000
232	B	255	LYS	1	0.812	0.922	41.485	-7.660	-7.660	0.000	0.000	0.000	0.000
233	B	256	ARG	1	0.797	0.891	45.490	-6.377	-6.377	0.000	0.000	0.000	0.000
234	B	257	LEU	0	0.056	0.024	47.181	-0.035	-0.035	0.000	0.000	0.000	0.000
235	B	258	PRO	0	0.010	0.032	49.948	-0.059	-0.059	0.000	0.000	0.000	0.000
236	B	259	GLY	0	0.017	-0.024	51.934	-0.029	-0.029	0.000	0.000	0.000	0.000
237	B	260	MET	0	-0.065	-0.026	46.656	-0.054	-0.054	0.000	0.000	0.000	0.000
238	B	261	GLU	-1	-0.743	-0.842	44.044	7.441	7.441	0.000	0.000	0.000	0.000
239	B	262	GLY	0	-0.019	-0.003	41.807	-0.006	-0.006	0.000	0.000	0.000	0.000
240	B	263	ALA	0	-0.021	-0.024	37.856	0.032	0.032	0.000	0.000	0.000	0.000
241	B	264	THR	0	-0.032	-0.017	39.129	-0.085	-0.085	0.000	0.000	0.000	0.000
242	B	265	TYR	0	-0.009	0.000	34.104	0.207	0.207	0.000	0.000	0.000	0.000
243	B	266	TYR	0	0.004	0.007	34.803	-0.208	-0.208	0.000	0.000	0.000	0.000
244	B	267	TYR	0	0.006	-0.006	35.911	0.160	0.160	0.000	0.000	0.000	0.000
245	B	268	TYR	0	-0.040	-0.026	30.375	-0.024	-0.024	0.000	0.000	0.000	0.000
246	B	269	ASP	-1	-0.872	-0.920	35.399	8.610	8.610	0.000	0.000	0.000	0.000
247	B	270	ILE	0	-0.024	-0.026	29.675	0.080	0.080	0.000	0.000	0.000	0.000
248	B	271	PRO	0	-0.002	-0.002	32.973	-0.022	-0.022	0.000	0.000	0.000	0.000
249	B	272	LYS	1	0.880	0.934	31.531	-9.309	-9.309	0.000	0.000	0.000	0.000
250	B	273	ASN	0	0.011	-0.003	27.096	0.311	0.311	0.000	0.000	0.000	0.000
251	B	274	PRO	0	0.097	0.029	25.796	0.170	0.170	0.000	0.000	0.000	0.000
252	B	275	ILE	0	-0.020	0.031	21.531	0.448	0.448	0.000	0.000	0.000	0.000
253	B	276	ASN	0	-0.036	-0.026	24.163	0.359	0.359	0.000	0.000	0.000	0.000
254	B	277	GLU	-1	-0.844	-0.911	26.729	10.428	10.428	0.000	0.000	0.000	0.000
255	B	278	TRP	0	0.016	0.027	18.287	-0.248	-0.248	0.000	0.000	0.000	0.000
256	B	279	LEU	0	0.025	0.012	21.562	0.094	0.094	0.000	0.000	0.000	0.000
257	B	280	VAL	0	0.010	-0.010	23.940	-0.061	-0.061	0.000	0.000	0.000	0.000
258	B	281	THR	0	-0.044	-0.032	26.876	-0.336	-0.336	0.000	0.000	0.000	0.000
259	B	282	GLU	-1	-0.783	-0.876	21.956	13.589	13.589	0.000	0.000	0.000	0.000
260	B	283	HIS	0	-0.009	-0.019	23.250	0.430	0.430	0.000	0.000	0.000	0.000
261	B	284	GLN	0	-0.023	-0.004	25.071	-0.242	-0.242	0.000	0.000	0.000	0.000
262	B	285	LYS	1	0.812	0.882	24.442	-13.055	-13.055	0.000	0.000	0.000	0.000
263	B	286	ARG	1	0.708	0.819	18.136	-16.000	-16.000	0.000	0.000	0.000	0.000
264	B	287	PHE	0	0.003	-0.015	20.752	0.162	0.162	0.000	0.000	0.000	0.000
265	B	288	ASN	0	-0.060	-0.012	26.953	-0.359	-0.359	0.000	0.000	0.000	0.000
266	B	289	ALA	0	0.057	0.029	29.219	-0.407	-0.407	0.000	0.000	0.000	0.000
267	B	290	PRO	0	-0.012	0.008	28.863	0.363	0.363	0.000	0.000	0.000	0.000
268	B	291	PRO	0	0.001	0.020	25.378	0.116	0.116	0.000	0.000	0.000	0.000
269	B	292	ASP	-1	-0.758	-0.886	26.262	11.554	11.554	0.000	0.000	0.000	0.000
270	B	293	PHE	0	-0.022	-0.005	26.423	0.355	0.355	0.000	0.000	0.000	0.000
271	B	294	PHE	0	0.028	-0.005	24.493	0.338	0.338	0.000	0.000	0.000	0.000
272	B	295	THR	0	-0.039	-0.031	22.005	0.795	0.795	0.000	0.000	0.000	0.000
273	B	296	ALA	0	-0.001	-0.008	21.524	0.778	0.778	0.000	0.000	0.000	0.000
274	B	297	GLY	0	0.011	0.034	22.380	0.356	0.356	0.000	0.000	0.000	0.000
275	B	298	GLY	0	0.057	0.019	18.830	0.605	0.605	0.000	0.000	0.000	0.000
276	B	299	PHE	0	0.003	0.009	17.425	1.225	1.225	0.000	0.000	0.000	0.000
277	B	300	SER	0	-0.042	-0.052	18.097	0.468	0.468	0.000	0.000	0.000	0.000
278	B	301	ALA	0	0.013	0.007	17.116	0.338	0.338	0.000	0.000	0.000	0.000
279	B	302	ALA	0	0.001	0.006	13.849	1.089	1.089	0.000	0.000	0.000	0.000
280	B	303	MET	0	-0.013	0.003	14.002	1.617	1.617	0.000	0.000	0.000	0.000
281	B	304	ALA	0	-0.015	0.019	16.355	0.255	0.255	0.000	0.000	0.000	0.000
282	B	305	VAL	0	0.036	0.009	10.585	0.210	0.210	0.000	0.000	0.000	0.000
283	B	306	VAL	0	0.006	0.002	10.806	1.239	1.239	0.000	0.000	0.000	0.000
284	B	307	THR	0	-0.024	-0.035	12.678	0.035	0.035	0.000	0.000	0.000	0.000
285	B	308	ALA	0	0.000	0.005	13.769	-0.521	-0.521	0.000	0.000	0.000	0.000
286	B	309	VAL	0	0.034	0.011	7.856	-0.336	-0.336	0.000	0.000	0.000	0.000
287	B	310	GLN	0	-0.042	-0.011	11.144	0.230	0.230	0.000	0.000	0.000	0.000
288	B	311	LYS	1	0.824	0.908	13.047	-16.508	-16.508	0.000	0.000	0.000	0.000
289	B	312	ALA	0	0.019	-0.002	11.723	-0.683	-0.683	0.000	0.000	0.000	0.000
290	B	313	LYS	1	0.755	0.889	11.119	-22.993	-22.993	0.000	0.000	0.000	0.000
291	B	314	SER	0	-0.086	-0.054	7.728	1.029	1.029	0.000	0.000	0.000	0.000
292	B	315	THR	0	0.024	-0.002	4.686	-0.330	-0.264	-0.001	-0.015	-0.050	0.000
293	B	316	ASP	-1	-0.831	-0.898	7.363	19.220	19.220	0.000	0.000	0.000	0.000
294	B	317	THR	0	0.048	-0.004	9.981	-0.024	-0.024	0.000	0.000	0.000	0.000
295	B	318	GLU	-1	-0.753	-0.851	12.678	14.224	14.224	0.000	0.000	0.000	0.000
296	B	319	LYS	1	0.861	0.930	12.374	-19.118	-19.118	0.000	0.000	0.000	0.000
297	B	320	LEU	0	0.013	0.014	9.650	-0.364	-0.364	0.000	0.000	0.000	0.000
298	B	321	ILE	0	-0.001	0.006	13.868	-0.636	-0.636	0.000	0.000	0.000	0.000
299	B	322	ALA	0	-0.041	-0.022	17.368	-0.660	-0.660	0.000	0.000	0.000	0.000
300	B	323	ALA	0	-0.037	-0.003	15.370	-0.546	-0.546	0.000	0.000	0.000	0.000
301	B	324	MET	0	0.040	0.011	14.612	-0.514	-0.514	0.000	0.000	0.000	0.000
302	B	325	GLU	-1	-0.843	-0.905	18.792	12.076	12.076	0.000	0.000	0.000	0.000
303	B	326	GLY	0	-0.024	0.000	22.133	-0.260	-0.260	0.000	0.000	0.000	0.000
304	B	327	MET	0	-0.133	-0.034	17.224	-0.137	-0.137	0.000	0.000	0.000	0.000
305	B	328	GLU	-1	-0.821	-0.901	22.520	11.624	11.624	0.000	0.000	0.000	0.000
306	B	329	PHE	0	-0.018	-0.017	19.840	0.774	0.774	0.000	0.000	0.000	0.000
307	B	330	ASP	-1	-0.848	-0.902	20.980	12.761	12.761	0.000	0.000	0.000	0.000
308	B	331	THR	0	-0.003	-0.018	20.951	0.689	0.689	0.000	0.000	0.000	0.000
309	B	332	PRO	0	0.049	0.018	21.902	-0.519	-0.519	0.000	0.000	0.000	0.000
310	B	333	LYS	1	0.964	0.991	25.082	-12.476	-12.476	0.000	0.000	0.000	0.000
311	B	334	GLY	0	0.027	0.029	26.555	-0.578	-0.578	0.000	0.000	0.000	0.000
312	B	335	LYS	1	0.861	0.935	24.750	-12.267	-12.267	0.000	0.000	0.000	0.000
313	B	336	MET	0	-0.051	0.006	23.912	-0.693	-0.693	0.000	0.000	0.000	0.000
314	B	337	VAL	0	0.026	0.002	24.879	0.305	0.305	0.000	0.000	0.000	0.000
315	B	338	PHE	0	0.017	0.017	18.803	-0.327	-0.327	0.000	0.000	0.000	0.000
316	B	339	ARG	1	0.780	0.864	24.347	-10.146	-10.146	0.000	0.000	0.000	0.000
317	B	340	LYS	1	0.883	0.906	24.336	-11.806	-11.806	0.000	0.000	0.000	0.000
318	B	341	GLU	-1	-0.897	-0.933	26.125	9.710	9.710	0.000	0.000	0.000	0.000
319	B	342	ASP	-1	-0.757	-0.866	28.064	10.822	10.822	0.000	0.000	0.000	0.000
320	B	343	HIS	1	0.786	0.890	21.267	-13.265	-13.265	0.000	0.000	0.000	0.000
321	B	344	GLN	0	0.007	0.013	24.077	0.763	0.763	0.000	0.000	0.000	0.000
322	B	345	ALA	0	-0.010	0.009	23.866	-0.065	-0.065	0.000	0.000	0.000	0.000
323	B	346	LEU	0	-0.032	-0.024	25.807	-0.423	-0.423	0.000	0.000	0.000	0.000
324	B	347	GLN	0	0.043	-0.012	28.100	0.534	0.534	0.000	0.000	0.000	0.000
325	B	348	SER	0	-0.090	-0.064	28.293	-0.451	-0.451	0.000	0.000	0.000	0.000
326	B	349	MET	0	-0.014	-0.020	30.300	-0.031	-0.031	0.000	0.000	0.000	0.000
327	B	350	TYR	0	0.003	0.005	32.200	-0.057	-0.057	0.000	0.000	0.000	0.000
328	B	351	HIS	0	0.006	0.002	35.766	-0.305	-0.305	0.000	0.000	0.000	0.000
329	B	352	PHE	0	-0.004	0.001	38.477	-0.194	-0.194	0.000	0.000	0.000	0.000
330	B	353	LYS	1	0.963	0.979	42.856	-6.947	-6.947	0.000	0.000	0.000	0.000
331	B	354	VAL	0	0.021	0.008	46.518	-0.007	-0.007	0.000	0.000	0.000	0.000
332	B	355	LYS	1	0.833	0.898	50.034	-5.766	-5.766	0.000	0.000	0.000	0.000
333	B	356	VAL	0	0.072	0.023	53.547	-0.051	-0.051	0.000	0.000	0.000	0.000
334	B	357	ASP	-1	-0.785	-0.869	55.976	5.577	5.577	0.000	0.000	0.000	0.000
335	B	358	PRO	0	0.005	0.001	57.678	-0.098	-0.098	0.000	0.000	0.000	0.000
336	B	359	ALA	0	0.014	0.013	58.014	-0.082	-0.082	0.000	0.000	0.000	0.000
337	B	360	VAL	0	-0.013	-0.011	59.206	-0.064	-0.064	0.000	0.000	0.000	0.000
338	B	361	ALA	0	0.004	-0.006	61.754	-0.084	-0.084	0.000	0.000	0.000	0.000
339	B	362	TRP	0	-0.010	-0.009	62.575	-0.100	-0.100	0.000	0.000	0.000	0.000
340	B	363	ALA	0	-0.027	-0.010	62.770	-0.067	-0.067	0.000	0.000	0.000	0.000
341	B	364	VAL	0	-0.052	-0.013	64.845	-0.051	-0.051	0.000	0.000	0.000	0.000
342	B	365	LEU	0	-0.050	-0.009	67.762	-0.114	-0.114	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(B:14:ASP)