FMO DATABASE

FMODB ID: PL739

Calculation Name: 4GVX-D-Xray34

Preferred Name:

Target Type:

Ligand Name: nadp nicotinamide-adenine-dinucleotide phosphate

ligand 3-letter code: NAP

PDB ID: 4GVX

Chain ID: D

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2018-09-07

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	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	277
LigandCharge	CL-=-1,NAP=-3
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3332575.652616
FMO2-HF: Nuclear repulsion	3229512.309381
FMO2-HF: Total energy	-103063.343234
FMO2-MP2: Total energy	-103360.698058

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(D:1:MET)

Summations of interaction energy for fragment #1(D: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.
-6.839	-2.185	3.786	-2.122	-6.318	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.032

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	D	3	LEU	0	0.031	0.011	2.372	-1.510	1.193	0.755	-1.103	-2.355	-0.006
4	D	4	ASN	0	-0.040	-0.030	4.561	0.867	1.009	-0.001	-0.012	-0.129	0.000
5	D	5	LEU	0	0.011	-0.004	7.873	0.301	0.301	0.000	0.000	0.000	0.000
6	D	6	GLN	0	0.047	0.029	9.951	-0.031	-0.031	0.000	0.000	0.000	0.000
7	D	7	ASP	-1	-0.964	-0.995	12.389	-0.134	-0.134	0.000	0.000	0.000	0.000
8	D	8	LYS	1	0.851	0.949	12.404	0.174	0.174	0.000	0.000	0.000	0.000
9	D	9	VAL	0	0.010	0.016	15.229	-0.028	-0.028	0.000	0.000	0.000	0.000
10	D	10	VAL	0	-0.009	0.000	14.310	0.027	0.027	0.000	0.000	0.000	0.000
11	D	11	ILE	0	0.030	0.028	17.750	-0.014	-0.014	0.000	0.000	0.000	0.000
12	D	12	VAL	0	0.006	0.009	18.040	0.011	0.011	0.000	0.000	0.000	0.000
13	D	13	THR	0	0.051	0.027	20.794	-0.004	-0.004	0.000	0.000	0.000	0.000
14	D	14	GLY	0	0.021	-0.009	23.530	0.000	0.000	0.000	0.000	0.000	0.000
15	D	15	GLY	0	-0.015	-0.010	21.726	-0.004	-0.004	0.000	0.000	0.000	0.000
16	D	16	ALA	0	0.041	0.032	21.634	-0.018	-0.018	0.000	0.000	0.000	0.000
17	D	17	SER	0	0.013	0.005	23.681	0.001	0.001	0.000	0.000	0.000	0.000
18	D	18	GLY	0	0.010	-0.004	23.056	0.001	0.001	0.000	0.000	0.000	0.000
19	D	19	ILE	0	0.042	0.019	18.285	-0.017	-0.017	0.000	0.000	0.000	0.000
20	D	20	GLY	0	0.059	0.034	18.490	-0.015	-0.015	0.000	0.000	0.000	0.000
21	D	21	GLY	0	-0.018	-0.009	19.238	-0.015	-0.015	0.000	0.000	0.000	0.000
22	D	22	ALA	0	0.043	0.016	16.172	-0.023	-0.023	0.000	0.000	0.000	0.000
23	D	23	ILE	0	-0.021	-0.009	14.630	-0.051	-0.051	0.000	0.000	0.000	0.000
24	D	24	SER	0	-0.027	-0.034	14.764	-0.044	-0.044	0.000	0.000	0.000	0.000
25	D	25	MET	0	0.001	0.011	15.552	-0.033	-0.033	0.000	0.000	0.000	0.000
26	D	26	ARG	1	0.838	0.913	7.270	1.192	1.192	0.000	0.000	0.000	0.000
27	D	27	LEU	0	-0.004	-0.019	11.137	-0.144	-0.144	0.000	0.000	0.000	0.000
28	D	28	ALA	0	0.001	-0.005	12.658	-0.058	-0.058	0.000	0.000	0.000	0.000
29	D	29	GLU	-1	-0.941	-0.962	8.994	-0.617	-0.617	0.000	0.000	0.000	0.000
30	D	30	GLU	-1	-0.926	-0.957	6.168	-2.951	-2.951	0.000	0.000	0.000	0.000
31	D	31	ARG	1	0.913	0.951	9.465	0.413	0.413	0.000	0.000	0.000	0.000
32	D	32	ALA	0	0.008	0.028	12.171	0.091	0.091	0.000	0.000	0.000	0.000
33	D	33	ILE	0	-0.025	-0.031	13.846	0.012	0.012	0.000	0.000	0.000	0.000
34	D	34	PRO	0	-0.019	0.009	16.554	0.031	0.031	0.000	0.000	0.000	0.000
35	D	35	VAL	0	0.016	0.000	18.542	0.009	0.009	0.000	0.000	0.000	0.000
36	D	36	VAL	0	-0.017	-0.005	22.090	0.010	0.010	0.000	0.000	0.000	0.000
37	D	37	PHE	0	0.041	0.026	23.794	0.008	0.008	0.000	0.000	0.000	0.000
38	D	38	ALA	0	0.016	-0.018	26.543	0.001	0.001	0.000	0.000	0.000	0.000
39	D	39	ARG	1	0.939	0.980	28.825	0.039	0.039	0.000	0.000	0.000	0.000
40	D	40	HIS	0	-0.039	-0.012	31.401	0.002	0.002	0.000	0.000	0.000	0.000
41	D	41	ALA	0	0.006	0.003	30.571	-0.004	-0.004	0.000	0.000	0.000	0.000
42	D	42	PRO	0	-0.025	-0.010	26.357	0.000	0.000	0.000	0.000	0.000	0.000
43	D	43	ASP	-1	-0.875	-0.926	27.453	-0.082	-0.082	0.000	0.000	0.000	0.000
44	D	44	GLY	0	0.024	-0.003	27.257	-0.008	-0.008	0.000	0.000	0.000	0.000
45	D	45	ALA	0	0.042	0.025	26.036	-0.006	-0.006	0.000	0.000	0.000	0.000
46	D	46	PHE	0	-0.014	-0.001	20.630	-0.014	-0.014	0.000	0.000	0.000	0.000
47	D	47	LEU	0	0.016	-0.007	22.546	-0.017	-0.017	0.000	0.000	0.000	0.000
48	D	48	ASP	-1	-0.892	-0.936	23.453	-0.113	-0.113	0.000	0.000	0.000	0.000
49	D	49	ALA	0	-0.045	-0.021	19.740	-0.010	-0.010	0.000	0.000	0.000	0.000
50	D	50	LEU	0	-0.013	-0.018	17.910	-0.030	-0.030	0.000	0.000	0.000	0.000
51	D	51	ALA	0	-0.002	0.000	18.956	-0.021	-0.021	0.000	0.000	0.000	0.000
52	D	52	GLN	0	-0.045	-0.034	19.410	-0.007	-0.007	0.000	0.000	0.000	0.000
53	D	53	ARG	1	0.854	0.954	13.864	0.360	0.360	0.000	0.000	0.000	0.000
54	D	54	GLN	0	-0.029	-0.018	15.939	0.016	0.016	0.000	0.000	0.000	0.000
55	D	55	PRO	0	0.037	0.022	17.901	0.018	0.018	0.000	0.000	0.000	0.000
56	D	56	ARG	1	0.915	0.953	20.612	0.137	0.137	0.000	0.000	0.000	0.000
57	D	57	ALA	0	-0.007	0.015	19.615	0.008	0.008	0.000	0.000	0.000	0.000
58	D	58	THR	0	-0.007	-0.002	21.491	0.016	0.016	0.000	0.000	0.000	0.000
59	D	59	TYR	0	-0.003	-0.012	24.110	-0.006	-0.006	0.000	0.000	0.000	0.000
60	D	60	LEU	0	-0.026	-0.007	26.833	0.005	0.005	0.000	0.000	0.000	0.000
61	D	61	PRO	0	-0.013	-0.001	29.273	-0.001	-0.001	0.000	0.000	0.000	0.000
62	D	62	VAL	0	0.029	-0.004	29.564	0.004	0.004	0.000	0.000	0.000	0.000
63	D	63	GLU	-1	-0.848	-0.918	31.777	-0.034	-0.034	0.000	0.000	0.000	0.000
64	D	64	LEU	0	-0.009	-0.029	27.974	0.002	0.002	0.000	0.000	0.000	0.000
65	D	65	GLN	0	-0.051	-0.040	31.952	0.005	0.005	0.000	0.000	0.000	0.000
66	D	66	ASP	-1	-0.851	-0.909	35.080	-0.019	-0.019	0.000	0.000	0.000	0.000
67	D	67	ASP	-1	-0.804	-0.892	34.634	-0.012	-0.012	0.000	0.000	0.000	0.000
68	D	68	ALA	0	0.003	-0.002	34.671	0.000	0.000	0.000	0.000	0.000	0.000
69	D	69	GLN	0	0.010	0.002	34.131	-0.004	-0.004	0.000	0.000	0.000	0.000
70	D	70	CYS	0	-0.037	-0.003	30.556	-0.004	-0.004	0.000	0.000	0.000	0.000
71	D	71	ARG	1	0.864	0.936	30.625	0.015	0.015	0.000	0.000	0.000	0.000
72	D	72	ASP	-1	-0.854	-0.929	32.012	-0.024	-0.024	0.000	0.000	0.000	0.000
73	D	73	ALA	0	0.028	0.024	29.284	-0.003	-0.003	0.000	0.000	0.000	0.000
74	D	74	VAL	0	-0.012	-0.011	26.475	-0.006	-0.006	0.000	0.000	0.000	0.000
75	D	75	ALA	0	-0.004	0.000	27.998	-0.002	-0.002	0.000	0.000	0.000	0.000
76	D	76	GLN	0	0.013	0.006	30.191	0.001	0.001	0.000	0.000	0.000	0.000
77	D	77	THR	0	0.003	-0.007	23.735	-0.007	-0.007	0.000	0.000	0.000	0.000
78	D	78	ILE	0	-0.030	-0.015	24.793	-0.006	-0.006	0.000	0.000	0.000	0.000
79	D	79	ALA	0	-0.038	-0.017	26.988	-0.001	-0.001	0.000	0.000	0.000	0.000
80	D	80	THR	0	-0.075	-0.027	26.454	0.000	0.000	0.000	0.000	0.000	0.000
81	D	81	PHE	0	-0.041	-0.038	22.577	-0.005	-0.005	0.000	0.000	0.000	0.000
82	D	82	GLY	0	-0.014	0.008	23.791	-0.004	-0.004	0.000	0.000	0.000	0.000
83	D	83	ARG	1	0.763	0.850	17.620	0.076	0.076	0.000	0.000	0.000	0.000
84	D	84	LEU	0	0.028	0.007	20.399	-0.009	-0.009	0.000	0.000	0.000	0.000
85	D	85	ASP	-1	-0.763	-0.847	15.391	-0.073	-0.073	0.000	0.000	0.000	0.000
86	D	86	GLY	0	0.027	0.009	16.144	0.024	0.024	0.000	0.000	0.000	0.000
87	D	87	LEU	0	-0.018	0.000	17.090	-0.018	-0.018	0.000	0.000	0.000	0.000
88	D	88	VAL	0	0.006	-0.005	16.343	0.020	0.020	0.000	0.000	0.000	0.000
89	D	89	ASN	0	-0.027	-0.007	19.139	-0.021	-0.021	0.000	0.000	0.000	0.000
90	D	90	ASN	0	-0.028	-0.039	20.703	0.009	0.009	0.000	0.000	0.000	0.000
91	D	91	ALA	0	-0.030	0.005	22.722	-0.002	-0.002	0.000	0.000	0.000	0.000
92	D	92	GLY	0	0.054	0.012	26.327	0.008	0.008	0.000	0.000	0.000	0.000
93	D	93	VAL	0	-0.053	-0.034	28.309	-0.006	-0.006	0.000	0.000	0.000	0.000
94	D	94	ASN	0	-0.004	0.001	30.548	0.006	0.006	0.000	0.000	0.000	0.000
95	D	95	ASP	-1	-0.771	-0.890	32.182	-0.021	-0.021	0.000	0.000	0.000	0.000
96	D	96	GLY	0	0.004	0.019	35.673	0.000	0.000	0.000	0.000	0.000	0.000
97	D	97	ILE	0	-0.002	0.014	37.556	0.001	0.001	0.000	0.000	0.000	0.000
98	D	98	GLY	0	0.049	0.011	39.008	0.001	0.001	0.000	0.000	0.000	0.000
99	D	99	LEU	0	-0.035	-0.042	41.024	0.001	0.001	0.000	0.000	0.000	0.000
100	D	100	ASP	-1	-0.939	-0.956	43.366	-0.012	-0.012	0.000	0.000	0.000	0.000
101	D	101	ALA	0	0.001	0.019	43.108	0.000	0.000	0.000	0.000	0.000	0.000
102	D	102	GLY	0	0.032	0.019	45.124	0.000	0.000	0.000	0.000	0.000	0.000
103	D	103	ARG	1	0.959	0.961	44.240	0.005	0.005	0.000	0.000	0.000	0.000
104	D	104	ASP	-1	-0.883	-0.940	43.354	-0.009	-0.009	0.000	0.000	0.000	0.000
105	D	105	ALA	0	0.024	0.015	42.447	-0.001	-0.001	0.000	0.000	0.000	0.000
106	D	106	PHE	0	0.006	-0.003	37.530	-0.001	-0.001	0.000	0.000	0.000	0.000
107	D	107	VAL	0	0.004	-0.012	38.536	0.000	0.000	0.000	0.000	0.000	0.000
108	D	108	ALA	0	0.028	0.018	38.486	0.000	0.000	0.000	0.000	0.000	0.000
109	D	109	SER	0	-0.036	-0.017	35.431	-0.001	-0.001	0.000	0.000	0.000	0.000
110	D	110	LEU	0	-0.043	-0.026	34.264	0.000	0.000	0.000	0.000	0.000	0.000
111	D	111	GLU	-1	-0.907	-0.957	33.740	-0.011	-0.011	0.000	0.000	0.000	0.000
112	D	112	ARG	1	0.827	0.909	33.736	0.018	0.018	0.000	0.000	0.000	0.000
113	D	113	ASN	0	-0.081	-0.026	30.061	-0.005	-0.005	0.000	0.000	0.000	0.000
114	D	114	LEU	0	0.006	0.011	29.252	0.001	0.001	0.000	0.000	0.000	0.000
115	D	115	ILE	0	0.025	0.008	29.926	0.002	0.002	0.000	0.000	0.000	0.000
116	D	116	HIS	0	0.016	0.008	27.688	0.002	0.002	0.000	0.000	0.000	0.000
117	D	117	TYR	0	-0.045	-0.027	23.424	-0.002	-0.002	0.000	0.000	0.000	0.000
118	D	118	TYR	0	-0.008	-0.002	26.736	0.004	0.004	0.000	0.000	0.000	0.000
119	D	119	ALA	0	0.033	0.021	29.150	0.001	0.001	0.000	0.000	0.000	0.000
120	D	120	MET	0	-0.001	0.001	25.205	-0.001	-0.001	0.000	0.000	0.000	0.000
121	D	121	ALA	0	0.013	0.006	25.033	0.000	0.000	0.000	0.000	0.000	0.000
122	D	122	HIS	0	-0.065	-0.026	25.996	0.004	0.004	0.000	0.000	0.000	0.000
123	D	123	TYR	0	-0.058	-0.068	28.976	0.001	0.001	0.000	0.000	0.000	0.000
124	D	124	CYS	0	-0.021	-0.002	23.311	-0.005	-0.005	0.000	0.000	0.000	0.000
125	D	125	VAL	0	0.028	0.010	23.968	0.001	0.001	0.000	0.000	0.000	0.000
126	D	126	PRO	0	-0.049	-0.027	24.716	0.004	0.004	0.000	0.000	0.000	0.000
127	D	127	HIS	0	0.032	0.011	24.125	0.001	0.001	0.000	0.000	0.000	0.000
128	D	128	LEU	0	-0.010	0.009	18.896	-0.001	-0.001	0.000	0.000	0.000	0.000
129	D	129	LYS	1	0.918	0.961	20.575	-0.019	-0.019	0.000	0.000	0.000	0.000
130	D	130	ALA	0	-0.034	-0.003	22.442	0.005	0.005	0.000	0.000	0.000	0.000
131	D	131	THR	0	-0.057	-0.043	18.147	0.003	0.003	0.000	0.000	0.000	0.000
132	D	132	ARG	1	0.877	0.952	17.166	-0.093	-0.093	0.000	0.000	0.000	0.000
133	D	133	GLY	0	0.053	0.036	15.961	0.015	0.015	0.000	0.000	0.000	0.000
134	D	134	ALA	0	-0.038	-0.025	14.209	0.032	0.032	0.000	0.000	0.000	0.000
135	D	135	ILE	0	-0.014	-0.006	16.199	-0.034	-0.034	0.000	0.000	0.000	0.000
136	D	136	VAL	0	0.000	-0.001	13.785	0.034	0.034	0.000	0.000	0.000	0.000
137	D	137	ASN	0	-0.017	-0.016	17.062	-0.037	-0.037	0.000	0.000	0.000	0.000
138	D	138	ILE	0	-0.005	0.007	17.399	0.015	0.015	0.000	0.000	0.000	0.000
139	D	139	SER	0	0.023	0.015	20.576	-0.009	-0.009	0.000	0.000	0.000	0.000
140	D	140	SER	0	-0.006	-0.019	23.078	-0.008	-0.008	0.000	0.000	0.000	0.000
141	D	141	LYS	1	0.910	0.947	24.216	0.028	0.028	0.000	0.000	0.000	0.000
142	D	142	THR	0	-0.062	-0.029	25.111	0.002	0.002	0.000	0.000	0.000	0.000
143	D	143	ALA	0	-0.004	-0.001	26.125	0.000	0.000	0.000	0.000	0.000	0.000
144	D	144	VAL	0	-0.025	-0.018	24.920	0.003	0.003	0.000	0.000	0.000	0.000
145	D	145	THR	0	-0.031	-0.019	27.030	-0.001	-0.001	0.000	0.000	0.000	0.000
146	D	146	GLY	0	-0.024	0.006	29.736	-0.001	-0.001	0.000	0.000	0.000	0.000
147	D	147	GLN	0	0.013	-0.015	31.485	-0.001	-0.001	0.000	0.000	0.000	0.000
148	D	148	GLY	0	0.024	0.018	34.034	-0.001	-0.001	0.000	0.000	0.000	0.000
149	D	149	ASN	0	0.005	-0.011	37.175	0.000	0.000	0.000	0.000	0.000	0.000
150	D	150	THR	0	0.017	-0.011	33.753	-0.001	-0.001	0.000	0.000	0.000	0.000
151	D	151	SER	0	0.047	0.024	35.003	0.001	0.001	0.000	0.000	0.000	0.000
152	D	152	GLY	0	0.010	0.014	35.593	0.002	0.002	0.000	0.000	0.000	0.000
153	D	153	TYR	0	0.058	0.040	27.341	0.001	0.001	0.000	0.000	0.000	0.000
154	D	154	CYS	0	-0.015	-0.007	30.947	0.001	0.001	0.000	0.000	0.000	0.000
155	D	155	ALA	0	0.028	0.020	30.958	0.003	0.003	0.000	0.000	0.000	0.000
156	D	156	SER	0	0.004	-0.008	30.439	0.003	0.003	0.000	0.000	0.000	0.000
157	D	157	LYS	1	0.857	0.950	25.393	0.016	0.016	0.000	0.000	0.000	0.000
158	D	158	GLY	0	0.059	0.018	26.524	0.006	0.006	0.000	0.000	0.000	0.000
159	D	159	ALA	0	-0.008	-0.003	27.963	0.005	0.005	0.000	0.000	0.000	0.000
160	D	160	GLN	0	0.036	0.014	24.469	0.005	0.005	0.000	0.000	0.000	0.000
161	D	161	LEU	0	-0.009	0.019	22.033	0.008	0.008	0.000	0.000	0.000	0.000
162	D	162	ALA	0	0.011	-0.001	24.124	0.009	0.009	0.000	0.000	0.000	0.000
163	D	163	LEU	0	0.014	-0.007	25.964	0.004	0.004	0.000	0.000	0.000	0.000
164	D	164	THR	0	-0.020	0.007	19.545	0.005	0.005	0.000	0.000	0.000	0.000
165	D	165	ARG	1	0.877	0.933	20.435	-0.066	-0.066	0.000	0.000	0.000	0.000
166	D	166	GLU	-1	-0.899	-0.948	23.529	0.041	0.041	0.000	0.000	0.000	0.000
167	D	167	TRP	0	0.002	-0.015	22.897	0.000	0.000	0.000	0.000	0.000	0.000
168	D	168	ALA	0	-0.010	0.011	20.278	0.003	0.003	0.000	0.000	0.000	0.000
169	D	169	VAL	0	-0.008	-0.007	21.699	0.004	0.004	0.000	0.000	0.000	0.000
170	D	170	ALA	0	-0.019	-0.008	24.775	0.000	0.000	0.000	0.000	0.000	0.000
171	D	171	LEU	0	-0.016	-0.014	22.248	-0.006	-0.006	0.000	0.000	0.000	0.000
172	D	172	ARG	1	0.959	0.985	21.242	-0.056	-0.056	0.000	0.000	0.000	0.000
173	D	173	GLU	-1	-0.985	-0.996	21.753	0.057	0.057	0.000	0.000	0.000	0.000
174	D	174	HIS	0	-0.029	-0.019	23.088	-0.005	-0.005	0.000	0.000	0.000	0.000
175	D	175	GLY	0	-0.059	-0.032	19.200	-0.003	-0.003	0.000	0.000	0.000	0.000
176	D	176	VAL	0	-0.018	0.012	17.520	0.013	0.013	0.000	0.000	0.000	0.000
177	D	177	ARG	1	0.797	0.918	11.263	-0.383	-0.383	0.000	0.000	0.000	0.000
178	D	178	VAL	0	0.022	0.010	16.786	-0.017	-0.017	0.000	0.000	0.000	0.000
179	D	179	ASN	0	-0.020	-0.023	13.991	0.004	0.004	0.000	0.000	0.000	0.000
180	D	180	ALA	0	0.007	0.011	16.691	-0.026	-0.026	0.000	0.000	0.000	0.000
181	D	181	VAL	0	0.017	0.013	14.431	0.025	0.025	0.000	0.000	0.000	0.000
182	D	182	ILE	0	-0.027	-0.007	17.145	-0.021	-0.021	0.000	0.000	0.000	0.000
183	D	183	PRO	0	0.031	0.020	19.491	-0.002	-0.002	0.000	0.000	0.000	0.000
184	D	184	ALA	0	-0.013	-0.008	20.808	0.005	0.005	0.000	0.000	0.000	0.000
185	D	185	GLU	-1	-0.764	-0.854	23.763	-0.034	-0.034	0.000	0.000	0.000	0.000
186	D	186	VAL	0	0.018	0.011	20.985	-0.006	-0.006	0.000	0.000	0.000	0.000
187	D	187	MET	0	-0.027	0.001	23.493	0.006	0.006	0.000	0.000	0.000	0.000
188	D	188	THR	0	0.003	0.002	23.303	-0.008	-0.008	0.000	0.000	0.000	0.000
189	D	189	PRO	0	0.054	0.007	25.923	0.006	0.006	0.000	0.000	0.000	0.000
190	D	190	LEU	0	0.021	0.023	27.519	0.005	0.005	0.000	0.000	0.000	0.000
191	D	191	TYR	0	-0.005	-0.029	27.243	0.004	0.004	0.000	0.000	0.000	0.000
192	D	192	ARG	1	0.949	0.971	29.599	0.069	0.069	0.000	0.000	0.000	0.000
193	D	193	ASN	0	0.024	0.006	32.002	0.003	0.003	0.000	0.000	0.000	0.000
194	D	194	TRP	0	0.002	0.012	32.353	0.002	0.002	0.000	0.000	0.000	0.000
195	D	195	ILE	0	-0.021	-0.003	33.059	0.003	0.003	0.000	0.000	0.000	0.000
196	D	196	ALA	0	-0.009	-0.007	35.004	0.002	0.002	0.000	0.000	0.000	0.000
197	D	197	THR	0	-0.092	-0.051	37.482	0.002	0.002	0.000	0.000	0.000	0.000
198	D	198	PHE	0	-0.024	-0.016	35.955	0.003	0.003	0.000	0.000	0.000	0.000
199	D	199	GLU	-1	-0.930	-0.970	40.441	-0.023	-0.023	0.000	0.000	0.000	0.000
200	D	200	ASP	-1	-0.846	-0.921	41.228	-0.032	-0.032	0.000	0.000	0.000	0.000
201	D	201	PRO	0	-0.036	-0.030	37.412	-0.001	-0.001	0.000	0.000	0.000	0.000
202	D	202	GLU	-1	-0.951	-0.970	36.351	-0.043	-0.043	0.000	0.000	0.000	0.000
203	D	203	ALA	0	0.040	0.019	36.322	-0.002	-0.002	0.000	0.000	0.000	0.000
204	D	204	LYS	1	0.884	0.967	35.777	0.027	0.027	0.000	0.000	0.000	0.000
205	D	205	LEU	0	-0.031	-0.026	30.266	-0.001	-0.001	0.000	0.000	0.000	0.000
206	D	206	ALA	0	0.004	0.004	32.146	-0.002	-0.002	0.000	0.000	0.000	0.000
207	D	207	GLU	-1	-0.886	-0.947	33.221	-0.028	-0.028	0.000	0.000	0.000	0.000
208	D	208	ILE	0	-0.080	-0.042	29.519	0.001	0.001	0.000	0.000	0.000	0.000
209	D	209	ALA	0	-0.020	-0.011	28.623	0.000	0.000	0.000	0.000	0.000	0.000
210	D	210	ALA	0	-0.001	-0.005	28.627	-0.002	-0.002	0.000	0.000	0.000	0.000
211	D	211	LYS	1	0.907	0.955	30.022	0.029	0.029	0.000	0.000	0.000	0.000
212	D	212	VAL	0	-0.071	-0.014	23.602	0.003	0.003	0.000	0.000	0.000	0.000
213	D	213	PRO	0	0.014	0.010	23.533	-0.004	-0.004	0.000	0.000	0.000	0.000
214	D	214	LEU	0	-0.027	-0.012	17.949	-0.003	-0.003	0.000	0.000	0.000	0.000
215	D	215	GLY	0	-0.037	-0.027	22.384	-0.007	-0.007	0.000	0.000	0.000	0.000
216	D	216	ARG	1	0.797	0.893	24.217	0.046	0.046	0.000	0.000	0.000	0.000
217	D	217	ARG	1	0.837	0.906	17.831	0.129	0.129	0.000	0.000	0.000	0.000
218	D	218	PHE	0	-0.001	-0.012	23.972	0.002	0.002	0.000	0.000	0.000	0.000
219	D	219	THR	0	-0.013	0.008	18.013	-0.007	-0.007	0.000	0.000	0.000	0.000
220	D	220	THR	0	0.012	-0.011	16.963	-0.002	-0.002	0.000	0.000	0.000	0.000
221	D	221	PRO	0	0.014	-0.021	17.712	0.006	0.006	0.000	0.000	0.000	0.000
222	D	222	ASP	-1	-0.832	-0.916	13.842	-0.291	-0.291	0.000	0.000	0.000	0.000
223	D	223	GLU	-1	-0.792	-0.871	13.052	-0.174	-0.174	0.000	0.000	0.000	0.000
224	D	224	ILE	0	-0.044	-0.021	13.410	0.043	0.043	0.000	0.000	0.000	0.000
225	D	225	ALA	0	0.008	-0.004	13.526	0.054	0.054	0.000	0.000	0.000	0.000
226	D	226	ASP	-1	-0.796	-0.883	8.615	-0.580	-0.580	0.000	0.000	0.000	0.000
227	D	227	THR	0	-0.023	-0.009	8.773	0.230	0.230	0.000	0.000	0.000	0.000
228	D	228	ALA	0	-0.015	-0.018	10.226	0.135	0.135	0.000	0.000	0.000	0.000
229	D	229	VAL	0	0.027	0.002	8.370	0.062	0.062	0.000	0.000	0.000	0.000
230	D	230	PHE	0	0.021	0.015	3.031	-1.099	-0.416	0.943	-0.326	-1.300	0.001
231	D	231	LEU	0	-0.005	-0.007	7.188	0.189	0.189	0.000	0.000	0.000	0.000
232	D	232	LEU	0	0.008	0.008	10.097	-0.031	-0.031	0.000	0.000	0.000	0.000
233	D	233	SER	0	-0.048	-0.002	6.165	0.115	0.115	0.000	0.000	0.000	0.000
234	D	234	PRO	0	-0.016	-0.019	7.201	0.242	0.242	0.000	0.000	0.000	0.000
235	D	235	ARG	1	0.849	0.911	2.611	-2.409	-1.342	2.090	-0.673	-2.484	0.004
236	D	236	ALA	0	0.007	0.024	5.727	-0.196	-0.137	-0.001	-0.008	-0.050	0.000
237	D	237	SER	0	-0.029	-0.027	8.404	-0.333	-0.333	0.000	0.000	0.000	0.000
238	D	238	HIS	0	0.014	0.004	10.875	-0.097	-0.097	0.000	0.000	0.000	0.000
239	D	239	THR	0	-0.049	-0.008	10.788	-0.001	-0.001	0.000	0.000	0.000	0.000
240	D	240	THR	0	0.033	0.005	12.914	0.008	0.008	0.000	0.000	0.000	0.000
241	D	241	GLY	0	0.043	0.021	16.384	-0.013	-0.013	0.000	0.000	0.000	0.000
242	D	242	GLU	-1	-0.947	-0.958	14.749	0.112	0.112	0.000	0.000	0.000	0.000
243	D	243	TRP	0	-0.032	-0.029	17.084	-0.007	-0.007	0.000	0.000	0.000	0.000
244	D	244	LEU	0	0.023	0.007	10.962	-0.001	-0.001	0.000	0.000	0.000	0.000
245	D	245	PHE	0	0.015	0.003	15.483	-0.017	-0.017	0.000	0.000	0.000	0.000
246	D	246	VAL	0	-0.007	0.003	13.995	0.003	0.003	0.000	0.000	0.000	0.000
247	D	247	ASP	-1	-0.788	-0.915	16.610	-0.026	-0.026	0.000	0.000	0.000	0.000
248	D	248	GLY	0	0.040	0.021	18.588	-0.003	-0.003	0.000	0.000	0.000	0.000
249	D	249	GLY	0	0.017	0.004	20.089	-0.003	-0.003	0.000	0.000	0.000	0.000
250	D	250	TYR	0	-0.026	-0.022	21.494	0.005	0.005	0.000	0.000	0.000	0.000
251	D	251	THR	0	-0.057	-0.044	22.649	0.002	0.002	0.000	0.000	0.000	0.000
252	D	252	HIS	0	-0.035	-0.021	20.188	-0.002	-0.002	0.000	0.000	0.000	0.000
253	D	253	LEU	0	-0.038	0.003	21.673	0.000	0.000	0.000	0.000	0.000	0.000
254	D	254	ASP	-1	-0.857	-0.938	25.271	-0.016	-0.016	0.000	0.000	0.000	0.000
255	D	255	ARG	1	0.970	0.976	28.994	0.011	0.011	0.000	0.000	0.000	0.000
256	D	256	ALA	0	-0.066	-0.030	31.084	-0.001	-0.001	0.000	0.000	0.000	0.000
257	D	257	LEU	0	-0.065	-0.008	26.551	-0.001	-0.001	0.000	0.000	0.000	0.000
258	D	258	VAL	-1	-0.816	-0.878	30.810	-0.040	-0.040	0.000	0.000	0.000	0.000
259	B	303	EDO	0	0.034	0.028	47.659	0.000	0.000	0.000	0.000	0.000	0.000
260	D	301	NAP	-3	-2.650	-2.711	63.718	-0.021	-0.021	0.000	0.000	0.000	0.000
261	D	302	CL-	-1	-1.000	-1.000	83.231	-0.006	-0.006	0.000	0.000	0.000	0.000
262	D	303	FUL	0	-0.001	0.001	67.500	0.000	0.000	0.000	0.000	0.000	0.000
263	D	304	EDO	0	0.030	0.047	69.635	0.000	0.000	0.000	0.000	0.000	0.000
264	D	305	EDO	0	-0.016	-0.020	60.189	0.000	0.000	0.000	0.000	0.000	0.000
265	D	416	HOH	0	-0.026	-0.017	65.071	0.000	0.000	0.000	0.000	0.000	0.000
266	D	421	HOH	0	-0.030	-0.028	63.351	0.000	0.000	0.000	0.000	0.000	0.000
267	D	423	HOH	0	-0.016	-0.019	73.052	0.000	0.000	0.000	0.000	0.000	0.000
268	D	425	HOH	0	-0.014	-0.017	68.921	0.000	0.000	0.000	0.000	0.000	0.000
269	D	428	HOH	0	-0.008	0.001	67.731	0.000	0.000	0.000	0.000	0.000	0.000
270	D	433	HOH	0	-0.060	-0.065	68.420	0.000	0.000	0.000	0.000	0.000	0.000
271	D	469	HOH	0	-0.055	-0.033	73.714	0.000	0.000	0.000	0.000	0.000	0.000
272	D	472	HOH	0	-0.021	-0.013	71.332	0.000	0.000	0.000	0.000	0.000	0.000
273	D	494	HOH	0	-0.061	-0.052	69.216	0.000	0.000	0.000	0.000	0.000	0.000
274	D	495	HOH	0	0.016	0.020	59.085	0.000	0.000	0.000	0.000	0.000	0.000
275	D	516	HOH	0	-0.034	-0.028	47.663	0.000	0.000	0.000	0.000	0.000	0.000
276	D	531	HOH	0	-0.059	-0.047	70.915	0.000	0.000	0.000	0.000	0.000	0.000
277	D	572	HOH	0	-0.030	-0.047	69.120	0.000	0.000	0.000	0.000	0.000	0.000

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