FMO DATABASE

FMODB ID: XV281

Calculation Name: 1SBY-B-Xray13

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide

ligand 3-letter code: NAD

PDB ID: 1SBY

Chain ID: B

ChEMBL ID:

UniProt ID: P10807

Base Structure: X-ray

Registration Date: 2017-12-04

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181213

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	256
LigandCharge	NAD=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3368651.695696
FMO2-HF: Nuclear repulsion	3269615.217649
FMO2-HF: Total energy	-99036.478047
FMO2-MP2: Total energy	-99329.459017

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:1:MET)

Summations of interaction energy for fragment #1(B: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.
-20.156	-7.86	23.3	-12.955	-22.64	-0.139

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.756 / q_NPA : 0.882

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

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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	3	LEU	0	0.035	-0.003	2.333	4.390	8.237	2.235	-1.507	-4.574	-0.010
4	B	4	THR	0	0.036	0.021	3.860	6.160	6.266	0.009	0.097	-0.212	0.000
5	B	5	ASN	0	-0.114	-0.073	6.798	0.397	0.397	0.000	0.000	0.000	0.000
6	B	6	LYS	1	0.864	0.952	2.977	36.699	37.309	2.549	-0.700	-2.459	0.004
7	B	7	ASN	0	0.008	0.005	6.337	2.039	2.039	0.000	0.000	0.000	0.000
8	B	8	VAL	0	0.023	0.011	5.649	-1.632	-1.632	0.000	0.000	0.000	0.000
9	B	9	ILE	0	0.004	0.010	8.082	2.095	2.095	0.000	0.000	0.000	0.000
10	B	10	PHE	0	0.005	-0.012	10.214	-1.478	-1.478	0.000	0.000	0.000	0.000
11	B	11	VAL	0	-0.007	0.002	12.374	1.166	1.166	0.000	0.000	0.000	0.000
12	B	12	ALA	0	-0.011	-0.016	15.498	-0.319	-0.319	0.000	0.000	0.000	0.000
13	B	13	ALA	0	-0.012	0.000	14.453	-0.276	-0.276	0.000	0.000	0.000	0.000
14	B	14	LEU	0	-0.032	-0.024	15.960	-0.150	-0.150	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.005	0.015	19.053	0.715	0.715	0.000	0.000	0.000	0.000
16	B	16	GLY	0	0.001	-0.013	19.714	-0.382	-0.382	0.000	0.000	0.000	0.000
17	B	17	ILE	0	0.064	0.019	15.494	-0.238	-0.238	0.000	0.000	0.000	0.000
18	B	18	GLY	0	0.008	0.015	14.911	-1.045	-1.045	0.000	0.000	0.000	0.000
19	B	19	LEU	0	0.050	0.039	14.931	-0.998	-0.998	0.000	0.000	0.000	0.000
20	B	20	ASP	-1	-0.804	-0.904	16.439	-15.688	-15.688	0.000	0.000	0.000	0.000
21	B	21	THR	0	-0.021	-0.020	10.598	-1.253	-1.253	0.000	0.000	0.000	0.000
22	B	22	SER	0	-0.023	-0.016	11.623	-1.853	-1.853	0.000	0.000	0.000	0.000
23	B	23	ARG	1	0.798	0.849	12.831	13.781	13.781	0.000	0.000	0.000	0.000
24	B	24	GLU	-1	-0.868	-0.913	10.806	-22.935	-22.935	0.000	0.000	0.000	0.000
25	B	25	LEU	0	0.017	0.001	6.747	-1.794	-1.794	0.000	0.000	0.000	0.000
26	B	26	VAL	0	0.005	0.009	9.018	-1.156	-1.156	0.000	0.000	0.000	0.000
27	B	27	LYS	1	0.926	0.975	11.659	20.983	20.983	0.000	0.000	0.000	0.000
28	B	28	ARG	1	0.737	0.853	6.486	31.037	31.037	0.000	0.000	0.000	0.000
29	B	29	ASN	0	-0.007	0.010	8.248	-0.279	-0.279	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.016	0.015	6.442	-0.363	-0.363	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.912	0.951	9.183	20.162	20.162	0.000	0.000	0.000	0.000
32	B	32	ASN	0	-0.028	-0.025	10.402	2.383	2.383	0.000	0.000	0.000	0.000
33	B	33	PHE	0	0.022	0.015	10.411	-1.659	-1.659	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.001	-0.009	12.168	1.464	1.464	0.000	0.000	0.000	0.000
35	B	35	ILE	0	0.019	0.014	13.635	-0.714	-0.714	0.000	0.000	0.000	0.000
36	B	36	LEU	0	-0.044	-0.016	15.780	0.883	0.883	0.000	0.000	0.000	0.000
37	B	37	ASP	-1	-0.704	-0.866	17.958	-15.044	-15.044	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.904	0.957	20.687	10.751	10.751	0.000	0.000	0.000	0.000
39	B	39	VAL	0	0.000	0.005	24.136	0.489	0.489	0.000	0.000	0.000	0.000
40	B	40	GLU	-1	-0.929	-0.953	24.100	-10.727	-10.727	0.000	0.000	0.000	0.000
41	B	41	ASN	0	0.031	0.003	23.243	0.448	0.448	0.000	0.000	0.000	0.000
42	B	42	PRO	0	0.077	0.027	24.071	-0.448	-0.448	0.000	0.000	0.000	0.000
43	B	43	THR	0	0.022	0.017	25.458	-0.108	-0.108	0.000	0.000	0.000	0.000
44	B	44	ALA	0	0.037	0.025	21.368	-0.222	-0.222	0.000	0.000	0.000	0.000
45	B	45	LEU	0	-0.034	-0.022	19.720	-0.539	-0.539	0.000	0.000	0.000	0.000
46	B	46	ALA	0	-0.013	-0.015	21.243	-0.375	-0.375	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.789	-0.846	20.808	-13.711	-13.711	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.003	-0.008	15.698	-0.476	-0.476	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.927	0.954	17.813	12.023	12.023	0.000	0.000	0.000	0.000
50	B	50	ALA	0	-0.006	0.006	19.704	-0.072	-0.072	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.049	-0.007	15.695	-0.120	-0.120	0.000	0.000	0.000	0.000
52	B	52	ASN	0	-0.056	-0.055	13.247	0.599	0.599	0.000	0.000	0.000	0.000
53	B	53	PRO	0	0.024	0.017	16.842	-0.401	-0.401	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.914	0.977	12.776	18.832	18.832	0.000	0.000	0.000	0.000
55	B	55	VAL	0	-0.080	-0.035	12.571	-0.303	-0.303	0.000	0.000	0.000	0.000
56	B	56	ASN	0	-0.020	0.009	14.634	1.187	1.187	0.000	0.000	0.000	0.000
57	B	57	ILE	0	0.001	-0.001	14.995	-0.790	-0.790	0.000	0.000	0.000	0.000
58	B	58	THR	0	-0.031	-0.009	16.600	1.099	1.099	0.000	0.000	0.000	0.000
59	B	59	PHE	0	-0.002	0.001	17.509	-0.662	-0.662	0.000	0.000	0.000	0.000
60	B	60	HIS	0	-0.010	-0.022	18.152	0.916	0.916	0.000	0.000	0.000	0.000
61	B	61	THR	0	0.033	0.019	20.790	-0.408	-0.408	0.000	0.000	0.000	0.000
62	B	62	TYR	0	-0.049	-0.024	18.096	0.196	0.196	0.000	0.000	0.000	0.000
63	B	63	ASP	-1	-0.829	-0.899	22.221	-10.793	-10.793	0.000	0.000	0.000	0.000
64	B	64	VAL	0	-0.015	-0.004	19.622	0.065	0.065	0.000	0.000	0.000	0.000
65	B	65	THR	0	-0.088	-0.071	22.286	0.093	0.093	0.000	0.000	0.000	0.000
66	B	66	VAL	0	-0.026	0.016	23.790	0.359	0.359	0.000	0.000	0.000	0.000
67	B	67	PRO	0	0.041	0.017	25.009	-0.334	-0.334	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.066	0.020	21.619	-0.207	-0.207	0.000	0.000	0.000	0.000
69	B	69	ALA	0	-0.003	-0.005	22.885	-0.323	-0.323	0.000	0.000	0.000	0.000
70	B	70	GLU	-1	-0.897	-0.960	24.619	-9.969	-9.969	0.000	0.000	0.000	0.000
71	B	71	SER	0	0.021	-0.021	19.598	-0.020	-0.020	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.874	0.949	19.917	11.647	11.647	0.000	0.000	0.000	0.000
73	B	73	LYS	1	0.951	0.992	20.666	10.176	10.176	0.000	0.000	0.000	0.000
74	B	74	LEU	0	-0.028	-0.011	19.032	0.050	0.050	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.052	0.014	14.614	-0.302	-0.302	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.911	0.954	17.038	11.136	11.136	0.000	0.000	0.000	0.000
77	B	77	LYS	1	0.891	0.962	19.133	11.798	11.798	0.000	0.000	0.000	0.000
78	B	78	ILE	0	0.021	0.003	14.026	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	79	PHE	0	0.051	0.013	11.552	-0.331	-0.331	0.000	0.000	0.000	0.000
80	B	80	ASP	-1	-0.862	-0.908	15.418	-12.503	-12.503	0.000	0.000	0.000	0.000
81	B	81	GLN	0	-0.067	-0.030	17.399	-0.225	-0.225	0.000	0.000	0.000	0.000
82	B	82	LEU	0	-0.006	-0.004	11.819	-0.041	-0.041	0.000	0.000	0.000	0.000
83	B	83	LYS	1	0.810	0.913	13.208	12.769	12.769	0.000	0.000	0.000	0.000
84	B	84	THR	0	0.002	-0.007	8.878	-0.428	-0.428	0.000	0.000	0.000	0.000
85	B	85	VAL	0	-0.014	-0.012	8.039	0.348	0.348	0.000	0.000	0.000	0.000
86	B	86	ASP	-1	-0.834	-0.910	2.712	-31.168	-30.679	0.144	-0.113	-0.520	-0.001
87	B	87	ILE	0	-0.028	-0.029	2.287	-4.929	-4.442	2.722	-0.558	-2.651	-0.004
88	B	88	LEU	0	-0.021	0.007	5.224	2.570	2.593	-0.001	-0.002	-0.021	0.000
89	B	89	ILE	0	0.004	0.003	7.412	-1.208	-1.208	0.000	0.000	0.000	0.000
90	B	90	ASN	0	-0.009	-0.018	10.283	2.026	2.026	0.000	0.000	0.000	0.000
91	B	91	GLY	0	0.047	-0.002	13.840	-0.201	-0.201	0.000	0.000	0.000	0.000
92	B	92	ALA	0	-0.057	-0.021	15.936	0.594	0.594	0.000	0.000	0.000	0.000
93	B	93	GLY	0	-0.003	-0.010	19.567	-0.206	-0.206	0.000	0.000	0.000	0.000
94	B	94	ILE	0	-0.058	-0.023	22.260	0.113	0.113	0.000	0.000	0.000	0.000
95	B	95	LEU	0	0.024	-0.009	25.871	-0.212	-0.212	0.000	0.000	0.000	0.000
96	B	96	ASP	-1	-0.746	-0.870	28.129	-8.771	-8.771	0.000	0.000	0.000	0.000
97	B	97	ASP	-1	-0.742	-0.871	31.531	-9.685	-9.685	0.000	0.000	0.000	0.000
98	B	98	HIS	0	-0.069	-0.035	33.621	0.159	0.159	0.000	0.000	0.000	0.000
99	B	99	GLN	0	-0.103	-0.050	32.435	0.146	0.146	0.000	0.000	0.000	0.000
100	B	100	ILE	0	0.035	0.018	32.241	-0.387	-0.387	0.000	0.000	0.000	0.000
101	B	101	GLU	-1	-0.851	-0.935	31.677	-8.763	-8.763	0.000	0.000	0.000	0.000
102	B	102	ARG	1	0.933	0.971	28.688	9.563	9.563	0.000	0.000	0.000	0.000
103	B	103	THR	0	0.030	0.009	27.685	-0.507	-0.507	0.000	0.000	0.000	0.000
104	B	104	ILE	0	0.002	0.003	26.568	-0.563	-0.563	0.000	0.000	0.000	0.000
105	B	105	ALA	0	-0.014	-0.010	25.990	-0.446	-0.446	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.022	-0.022	23.172	-0.390	-0.390	0.000	0.000	0.000	0.000
107	B	107	ASN	0	-0.019	-0.003	22.198	-0.697	-0.697	0.000	0.000	0.000	0.000
108	B	108	PHE	0	-0.003	0.001	21.442	-0.630	-0.630	0.000	0.000	0.000	0.000
109	B	109	THR	0	0.007	0.000	21.754	-0.379	-0.379	0.000	0.000	0.000	0.000
110	B	110	GLY	0	0.063	0.035	21.948	-0.233	-0.233	0.000	0.000	0.000	0.000
111	B	111	LEU	0	-0.010	0.007	16.017	-0.502	-0.502	0.000	0.000	0.000	0.000
112	B	112	VAL	0	0.027	0.011	17.513	-0.735	-0.735	0.000	0.000	0.000	0.000
113	B	113	ASN	0	0.038	0.010	19.189	-0.325	-0.325	0.000	0.000	0.000	0.000
114	B	114	THR	0	-0.007	0.009	15.180	0.105	0.105	0.000	0.000	0.000	0.000
115	B	115	THR	0	-0.025	-0.006	14.358	-0.938	-0.938	0.000	0.000	0.000	0.000
116	B	116	THR	0	-0.023	-0.025	15.704	-0.184	-0.184	0.000	0.000	0.000	0.000
117	B	117	ALA	0	-0.042	-0.029	18.116	0.169	0.169	0.000	0.000	0.000	0.000
118	B	118	ILE	0	0.015	0.007	10.964	0.255	0.255	0.000	0.000	0.000	0.000
119	B	119	LEU	0	0.011	0.002	13.755	-0.485	-0.485	0.000	0.000	0.000	0.000
120	B	120	ASP	-1	-0.893	-0.945	15.740	-12.435	-12.435	0.000	0.000	0.000	0.000
121	B	121	PHE	0	-0.080	-0.040	14.176	0.576	0.576	0.000	0.000	0.000	0.000
122	B	122	TRP	0	-0.005	-0.009	7.755	-0.468	-0.468	0.000	0.000	0.000	0.000
123	B	123	ASP	-1	-0.799	-0.862	12.992	-15.317	-15.317	0.000	0.000	0.000	0.000
124	B	124	LYS	1	0.953	0.979	14.338	18.078	18.078	0.000	0.000	0.000	0.000
125	B	125	ARG	1	0.777	0.865	15.953	14.275	14.275	0.000	0.000	0.000	0.000
126	B	126	LYS	1	0.859	0.936	18.572	13.462	13.462	0.000	0.000	0.000	0.000
127	B	127	GLY	0	-0.004	0.008	18.236	0.335	0.335	0.000	0.000	0.000	0.000
128	B	128	GLY	0	-0.031	0.001	14.679	-0.144	-0.144	0.000	0.000	0.000	0.000
129	B	129	PRO	0	-0.044	-0.030	9.821	0.112	0.112	0.000	0.000	0.000	0.000
130	B	130	GLY	0	0.009	0.011	9.884	-1.372	-1.372	0.000	0.000	0.000	0.000
131	B	131	GLY	0	0.008	-0.011	6.578	0.099	0.099	0.000	0.000	0.000	0.000
132	B	132	ILE	0	-0.047	-0.015	2.520	-1.234	-1.714	2.481	-0.406	-1.595	-0.006
133	B	133	ILE	0	0.013	0.000	6.127	0.795	0.795	0.000	0.000	0.000	0.000
134	B	134	ALA	0	0.013	0.020	7.473	-0.517	-0.517	0.000	0.000	0.000	0.000
135	B	135	ASN	0	0.036	0.005	9.312	1.399	1.399	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.003	0.005	13.120	-0.395	-0.395	0.000	0.000	0.000	0.000
137	B	137	CYS	0	-0.064	-0.002	14.886	1.185	1.185	0.000	0.000	0.000	0.000
138	B	138	SER	0	-0.001	-0.019	17.948	0.654	0.654	0.000	0.000	0.000	0.000
139	B	139	VAL	0	0.057	0.037	20.224	0.010	0.010	0.000	0.000	0.000	0.000
140	B	140	THR	0	-0.027	-0.018	21.939	0.386	0.386	0.000	0.000	0.000	0.000
141	B	141	GLY	0	-0.002	-0.002	22.875	0.438	0.438	0.000	0.000	0.000	0.000
142	B	142	PHE	0	-0.060	-0.041	18.322	-0.152	-0.152	0.000	0.000	0.000	0.000
143	B	143	ASN	0	-0.009	-0.013	24.325	0.112	0.112	0.000	0.000	0.000	0.000
144	B	144	ALA	0	-0.004	0.003	27.293	-0.185	-0.185	0.000	0.000	0.000	0.000
145	B	145	ILE	0	0.034	0.027	27.670	0.093	0.093	0.000	0.000	0.000	0.000
146	B	146	HIS	0	0.003	-0.006	30.599	-0.168	-0.168	0.000	0.000	0.000	0.000
147	B	147	GLN	0	0.066	0.028	33.694	-0.064	-0.064	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.049	-0.019	29.763	0.153	0.153	0.000	0.000	0.000	0.000
149	B	149	PRO	0	0.027	0.022	30.700	-0.440	-0.440	0.000	0.000	0.000	0.000
150	B	150	VAL	0	0.004	-0.001	30.548	-0.259	-0.259	0.000	0.000	0.000	0.000
151	B	151	TYR	0	-0.001	-0.005	23.359	-0.590	-0.590	0.000	0.000	0.000	0.000
152	B	152	SER	0	0.011	0.013	26.392	-0.598	-0.598	0.000	0.000	0.000	0.000
153	B	153	ALA	0	0.026	0.025	26.355	-0.451	-0.451	0.000	0.000	0.000	0.000
154	B	154	SER	0	-0.077	-0.053	25.419	-0.416	-0.416	0.000	0.000	0.000	0.000
155	B	155	LYS	1	0.912	0.956	19.514	13.857	13.857	0.000	0.000	0.000	0.000
156	B	156	ALA	0	0.051	0.025	22.060	-0.652	-0.652	0.000	0.000	0.000	0.000
157	B	157	ALA	0	-0.046	-0.004	23.330	-0.370	-0.370	0.000	0.000	0.000	0.000
158	B	158	VAL	0	0.000	0.000	18.532	-0.424	-0.424	0.000	0.000	0.000	0.000
159	B	159	VAL	0	0.042	0.034	18.409	-1.029	-1.029	0.000	0.000	0.000	0.000
160	B	160	SER	0	-0.029	-0.005	18.967	-0.772	-0.772	0.000	0.000	0.000	0.000
161	B	161	PHE	0	0.035	0.000	16.748	-0.427	-0.427	0.000	0.000	0.000	0.000
162	B	162	THR	0	0.001	-0.019	13.489	-0.708	-0.708	0.000	0.000	0.000	0.000
163	B	163	ASN	0	-0.007	-0.006	15.410	-1.919	-1.919	0.000	0.000	0.000	0.000
164	B	164	SER	0	-0.021	-0.009	17.482	-0.140	-0.140	0.000	0.000	0.000	0.000
165	B	165	LEU	0	-0.027	-0.011	13.508	-0.077	-0.077	0.000	0.000	0.000	0.000
166	B	166	ALA	0	0.013	0.019	13.329	-0.449	-0.449	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.953	0.970	14.287	14.502	14.502	0.000	0.000	0.000	0.000
168	B	168	LEU	0	0.032	0.026	16.916	0.531	0.531	0.000	0.000	0.000	0.000
169	B	169	ALA	0	0.028	0.035	12.151	0.282	0.282	0.000	0.000	0.000	0.000
170	B	170	PRO	0	-0.043	-0.023	14.083	-0.194	-0.194	0.000	0.000	0.000	0.000
171	B	171	ILE	0	-0.011	-0.009	16.347	0.488	0.488	0.000	0.000	0.000	0.000
172	B	172	THR	0	0.034	0.002	14.921	0.077	0.077	0.000	0.000	0.000	0.000
173	B	173	GLY	0	0.001	0.012	12.568	0.127	0.127	0.000	0.000	0.000	0.000
174	B	174	VAL	0	-0.045	-0.018	9.772	-1.709	-1.709	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.028	-0.005	7.319	-0.360	-0.360	0.000	0.000	0.000	0.000
176	B	176	ALA	0	0.019	-0.006	9.046	-0.236	-0.236	0.000	0.000	0.000	0.000
177	B	177	TYR	0	0.011	0.018	4.750	0.881	0.967	-0.001	-0.002	-0.082	0.000
178	B	178	SER	0	0.022	0.014	11.156	0.553	0.553	0.000	0.000	0.000	0.000
179	B	179	ILE	0	-0.011	-0.002	9.355	-1.004	-1.004	0.000	0.000	0.000	0.000
180	B	180	ASN	0	0.013	-0.017	13.385	1.878	1.878	0.000	0.000	0.000	0.000
181	B	181	PRO	0	0.013	-0.001	16.322	0.170	0.170	0.000	0.000	0.000	0.000
182	B	182	GLY	0	0.043	0.027	18.440	0.606	0.606	0.000	0.000	0.000	0.000
183	B	183	ILE	0	0.016	0.010	21.827	-0.225	-0.225	0.000	0.000	0.000	0.000
184	B	184	THR	0	-0.003	-0.006	20.094	-0.441	-0.441	0.000	0.000	0.000	0.000
185	B	185	ARG	1	0.914	0.958	23.157	11.774	11.774	0.000	0.000	0.000	0.000
186	B	186	THR	0	0.009	0.013	21.624	-0.202	-0.202	0.000	0.000	0.000	0.000
187	B	187	PRO	0	0.041	0.006	24.324	0.307	0.307	0.000	0.000	0.000	0.000
188	B	188	LEU	0	-0.041	-0.017	23.214	0.319	0.319	0.000	0.000	0.000	0.000
189	B	189	VAL	0	-0.008	-0.010	26.027	0.222	0.222	0.000	0.000	0.000	0.000
190	B	190	HIS	0	-0.009	0.004	28.418	0.157	0.157	0.000	0.000	0.000	0.000
191	B	191	THR	0	0.002	-0.018	31.154	0.305	0.305	0.000	0.000	0.000	0.000
192	B	192	PHE	0	-0.014	0.004	30.238	-0.161	-0.161	0.000	0.000	0.000	0.000
193	B	193	ASN	0	0.026	0.024	33.416	0.258	0.258	0.000	0.000	0.000	0.000
194	B	194	SER	0	0.016	0.012	34.077	-0.227	-0.227	0.000	0.000	0.000	0.000
195	B	195	TRP	0	0.026	0.003	35.621	0.178	0.178	0.000	0.000	0.000	0.000
196	B	196	LEU	0	-0.028	-0.020	37.176	0.104	0.104	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.868	-0.915	39.713	-7.432	-7.432	0.000	0.000	0.000	0.000
198	B	198	VAL	0	-0.069	-0.031	38.415	0.107	0.107	0.000	0.000	0.000	0.000
199	B	199	GLU	-1	-0.905	-0.973	37.668	-7.840	-7.840	0.000	0.000	0.000	0.000
200	B	200	PRO	0	0.006	0.002	37.992	-0.226	-0.226	0.000	0.000	0.000	0.000
201	B	201	ARG	1	0.857	0.919	38.038	7.549	7.549	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.020	0.013	33.128	-0.153	-0.153	0.000	0.000	0.000	0.000
203	B	203	ALA	0	-0.007	0.005	31.950	-0.192	-0.192	0.000	0.000	0.000	0.000
204	B	204	GLU	-1	-0.818	-0.902	32.859	-8.061	-8.061	0.000	0.000	0.000	0.000
205	B	205	LEU	0	0.000	0.009	35.404	-0.072	-0.072	0.000	0.000	0.000	0.000
206	B	206	LEU	0	-0.024	-0.017	28.782	-0.185	-0.185	0.000	0.000	0.000	0.000
207	B	207	LEU	0	-0.069	-0.039	28.819	-0.338	-0.338	0.000	0.000	0.000	0.000
208	B	208	SER	0	-0.054	-0.016	31.996	0.162	0.162	0.000	0.000	0.000	0.000
209	B	209	HIS	0	-0.034	-0.013	31.174	0.299	0.299	0.000	0.000	0.000	0.000
210	B	210	PRO	0	-0.021	-0.014	28.561	-0.172	-0.172	0.000	0.000	0.000	0.000
211	B	211	THR	0	0.030	0.017	25.891	-0.254	-0.254	0.000	0.000	0.000	0.000
212	B	212	GLN	0	-0.043	-0.017	18.878	-0.281	-0.281	0.000	0.000	0.000	0.000
213	B	213	THR	0	-0.017	-0.018	22.062	0.105	0.105	0.000	0.000	0.000	0.000
214	B	214	SER	0	0.022	-0.028	19.573	-0.401	-0.401	0.000	0.000	0.000	0.000
215	B	215	GLU	-1	-0.921	-0.947	17.997	-15.522	-15.522	0.000	0.000	0.000	0.000
216	B	216	GLN	0	0.071	0.030	16.947	-0.735	-0.735	0.000	0.000	0.000	0.000
217	B	217	CYS	0	-0.032	-0.001	16.111	-1.474	-1.474	0.000	0.000	0.000	0.000
218	B	218	GLY	0	0.053	0.017	13.732	-1.424	-1.424	0.000	0.000	0.000	0.000
219	B	219	GLN	0	-0.003	-0.007	12.178	-2.071	-2.071	0.000	0.000	0.000	0.000
220	B	220	ASN	0	-0.016	-0.015	11.477	-3.223	-3.223	0.000	0.000	0.000	0.000
221	B	221	PHE	0	0.004	-0.003	9.010	-2.372	-2.372	0.000	0.000	0.000	0.000
222	B	222	VAL	0	0.005	-0.002	6.497	-3.454	-3.454	0.000	0.000	0.000	0.000
223	B	223	LYS	1	0.958	0.986	6.358	24.501	24.501	0.000	0.000	0.000	0.000
224	B	224	ALA	0	0.017	0.012	6.548	-5.388	-5.388	0.000	0.000	0.000	0.000
225	B	225	ILE	0	-0.015	-0.003	2.888	-5.432	-4.730	0.167	-0.173	-0.697	-0.001
226	B	226	GLU	-1	-0.886	-0.953	2.293	-64.025	-60.636	2.448	-2.579	-3.257	-0.029
227	B	227	ALA	0	-0.046	-0.017	1.872	-38.125	-36.959	8.295	-5.565	-3.897	-0.080
228	B	228	ASN	0	-0.018	-0.011	2.404	0.603	2.301	2.252	-1.414	-2.535	-0.012
229	B	229	LYS	1	0.911	0.958	4.283	43.573	43.746	0.000	-0.033	-0.140	0.000
230	B	230	ASN	0	0.048	0.007	7.494	1.987	1.987	0.000	0.000	0.000	0.000
231	B	231	GLY	0	0.026	0.002	9.900	1.249	1.249	0.000	0.000	0.000	0.000
232	B	232	ALA	0	-0.056	-0.012	10.455	1.480	1.480	0.000	0.000	0.000	0.000
233	B	233	ILE	0	0.011	0.006	12.486	0.082	0.082	0.000	0.000	0.000	0.000
234	B	234	TRP	0	-0.005	0.006	8.624	0.691	0.691	0.000	0.000	0.000	0.000
235	B	235	LYS	1	0.952	0.980	13.821	16.227	16.227	0.000	0.000	0.000	0.000
236	B	236	LEU	0	-0.037	-0.018	12.617	-0.763	-0.763	0.000	0.000	0.000	0.000
237	B	237	ASP	-1	-0.811	-0.921	16.694	-12.952	-12.952	0.000	0.000	0.000	0.000
238	B	238	LEU	0	-0.007	-0.001	20.381	-0.270	-0.270	0.000	0.000	0.000	0.000
239	B	239	GLY	0	0.021	0.016	19.582	0.150	0.150	0.000	0.000	0.000	0.000
240	B	240	THR	0	-0.093	-0.023	17.661	-0.863	-0.863	0.000	0.000	0.000	0.000
241	B	241	LEU	0	-0.005	-0.020	10.254	-0.380	-0.380	0.000	0.000	0.000	0.000
242	B	242	GLU	-1	-0.892	-0.941	14.942	-15.867	-15.867	0.000	0.000	0.000	0.000
243	B	243	ALA	0	-0.046	-0.023	13.309	-0.329	-0.329	0.000	0.000	0.000	0.000
244	B	244	ILE	0	-0.007	-0.005	15.179	0.959	0.959	0.000	0.000	0.000	0.000
245	B	245	GLU	-1	-0.922	-0.962	17.919	-15.344	-15.344	0.000	0.000	0.000	0.000
246	B	246	TRP	0	-0.043	-0.023	20.083	0.469	0.469	0.000	0.000	0.000	0.000
247	B	247	THR	0	0.029	0.002	21.952	0.145	0.145	0.000	0.000	0.000	0.000
248	B	248	LYS	1	0.904	0.954	20.821	14.463	14.463	0.000	0.000	0.000	0.000
249	B	249	HIS	0	0.046	0.018	26.870	0.428	0.428	0.000	0.000	0.000	0.000
250	B	250	TRP	0	-0.026	-0.014	28.817	0.267	0.267	0.000	0.000	0.000	0.000
251	B	251	ASP	-1	-0.910	-0.953	26.503	-12.422	-12.422	0.000	0.000	0.000	0.000
252	B	252	SER	0	-0.031	-0.015	27.607	0.290	0.290	0.000	0.000	0.000	0.000
253	B	253	HIS	0	-0.035	-0.015	28.944	0.242	0.242	0.000	0.000	0.000	0.000
254	B	254	ILE	-1	-0.993	-0.980	25.802	-12.274	-12.274	0.000	0.000	0.000	0.000
255	B	2255	NAD	-1	-1.008	-1.004	35.448	-7.148	-7.148	0.000	0.000	0.000	0.000
256	B	2256	ETF	0	0.008	0.004	32.257	0.081	0.081	0.000	0.000	0.000	0.000

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