FMO DATABASE

FMODB ID: N668Q

Calculation Name: 1DSS-G-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | carboxymethylated cysteine

Ligand 3-letter code: NAD | CCS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1DSS

Chain ID: G

ChEMBL ID:

UniProt ID: P56649

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	333
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4850500.172491
FMO2-HF: Nuclear repulsion	4723631.641507
FMO2-HF: Total energy	-126868.530984
FMO2-MP2: Total energy	-127233.147641

3D Structure Molmil

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(G:1:SER)

Summations of interaction energy for fragment #1(G:1:SER)

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.
-170.105	-162.827	21.57	-15.16	-13.69	-0.126

Interaction energy analysis for fragmet #1(G:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.820 / q_NPA : 0.904

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	G	3	ILE	0	0.060	0.036	2.967	6.695	8.291	0.061	-0.457	-1.200	-0.001
4	G	4	GLY	0	0.016	0.008	5.204	3.622	3.695	-0.001	-0.003	-0.070	0.000
24	G	25	ALA	0	-0.048	-0.018	3.205	-4.597	-3.608	0.104	-0.440	-0.653	0.003
25	G	26	GLN	0	0.028	0.002	2.100	-12.639	-12.235	4.008	-1.916	-2.497	-0.002
26	G	27	VAL	0	0.012	0.007	2.922	-10.295	-9.035	0.191	-0.690	-0.761	-0.012
90	G	91	TYR	0	-0.014	-0.035	4.753	0.375	0.570	-0.001	-0.019	-0.175	0.000
324	G	325	ILE	0	-0.004	-0.002	3.987	-1.358	-1.261	-0.001	-0.017	-0.080	0.000
325	G	326	LYS	1	0.868	0.923	4.406	27.851	28.020	-0.001	-0.010	-0.158	0.000
328	G	329	GLN	0	-0.013	-0.010	2.131	-19.113	-18.701	10.273	-6.483	-4.202	-0.050
333	G	334	ALA	-1	-0.887	-0.941	1.989	-119.847	-117.764	6.937	-5.125	-3.894	-0.064
5	G	5	ILE	0	-0.009	0.005	8.942	-0.393	-0.393	0.000	0.000	0.000	0.000
6	G	6	ASN	0	0.003	-0.022	11.662	1.342	1.342	0.000	0.000	0.000	0.000
7	G	7	GLY	0	0.055	0.030	15.374	0.316	0.316	0.000	0.000	0.000	0.000
8	G	8	PHE	0	-0.008	-0.008	13.732	-0.581	-0.581	0.000	0.000	0.000	0.000
9	G	9	GLY	0	0.030	0.013	17.482	0.781	0.781	0.000	0.000	0.000	0.000
10	G	10	ARG	1	0.675	0.775	18.363	12.404	12.404	0.000	0.000	0.000	0.000
11	G	11	ILE	0	0.066	0.035	15.315	-0.327	-0.327	0.000	0.000	0.000	0.000
12	G	12	GLY	0	0.046	0.027	14.090	-0.862	-0.862	0.000	0.000	0.000	0.000
13	G	13	ARG	1	0.848	0.909	13.435	13.008	13.008	0.000	0.000	0.000	0.000
14	G	14	LEU	0	0.010	0.006	14.670	-0.410	-0.410	0.000	0.000	0.000	0.000
15	G	15	VAL	0	0.003	0.004	9.900	-0.607	-0.607	0.000	0.000	0.000	0.000
16	G	16	LEU	0	-0.017	0.000	9.463	-1.846	-1.846	0.000	0.000	0.000	0.000
17	G	17	ARG	1	0.785	0.897	10.769	14.182	14.182	0.000	0.000	0.000	0.000
18	G	18	ALA	0	0.112	0.064	11.377	-0.543	-0.543	0.000	0.000	0.000	0.000
19	G	19	ALA	0	-0.045	-0.030	6.508	-1.231	-1.231	0.000	0.000	0.000	0.000
20	G	20	LEU	0	-0.048	-0.020	7.606	-1.320	-1.320	0.000	0.000	0.000	0.000
21	G	21	GLU	-1	-0.885	-0.949	9.952	-17.742	-17.742	0.000	0.000	0.000	0.000
22	G	22	MET	0	-0.052	-0.016	7.778	-0.896	-0.896	0.000	0.000	0.000	0.000
23	G	23	GLY	0	0.005	0.017	7.060	-2.140	-2.140	0.000	0.000	0.000	0.000
27	G	28	VAL	0	-0.022	-0.012	5.423	1.795	1.795	0.000	0.000	0.000	0.000
28	G	29	ALA	0	-0.014	-0.004	7.839	2.838	2.838	0.000	0.000	0.000	0.000
29	G	30	VAL	0	0.010	0.007	10.474	-1.251	-1.251	0.000	0.000	0.000	0.000
30	G	31	ASN	0	-0.023	-0.016	13.283	1.104	1.104	0.000	0.000	0.000	0.000
31	G	32	ASP	-1	-0.760	-0.891	16.494	-14.339	-14.339	0.000	0.000	0.000	0.000
32	G	33	PRO	0	-0.034	0.004	19.608	0.252	0.252	0.000	0.000	0.000	0.000
33	G	34	PHE	0	-0.025	-0.014	23.105	0.592	0.592	0.000	0.000	0.000	0.000
34	G	35	ILE	0	-0.062	-0.018	20.653	0.423	0.423	0.000	0.000	0.000	0.000
35	G	36	ALA	0	0.071	0.032	21.260	-0.585	-0.585	0.000	0.000	0.000	0.000
36	G	37	LEU	0	0.022	0.015	18.792	-0.099	-0.099	0.000	0.000	0.000	0.000
37	G	38	GLU	-1	-0.826	-0.936	21.116	-12.467	-12.467	0.000	0.000	0.000	0.000
38	G	39	TYR	0	-0.034	-0.016	23.689	0.179	0.179	0.000	0.000	0.000	0.000
39	G	40	MET	0	-0.032	-0.019	17.299	-0.371	-0.371	0.000	0.000	0.000	0.000
40	G	41	VAL	0	0.031	0.019	19.413	-0.364	-0.364	0.000	0.000	0.000	0.000
41	G	42	TYR	0	-0.014	-0.002	20.562	-0.085	-0.085	0.000	0.000	0.000	0.000
42	G	43	MET	0	-0.016	-0.019	21.197	-0.044	-0.044	0.000	0.000	0.000	0.000
43	G	44	PHE	0	0.008	0.018	14.200	-0.180	-0.180	0.000	0.000	0.000	0.000
44	G	45	LYS	1	0.856	0.938	18.815	12.678	12.678	0.000	0.000	0.000	0.000
45	G	46	TYR	0	-0.015	-0.019	20.972	0.260	0.260	0.000	0.000	0.000	0.000
46	G	47	ASP	-1	-0.714	-0.840	21.415	-13.172	-13.172	0.000	0.000	0.000	0.000
47	G	48	SER	0	-0.037	-0.026	23.662	0.141	0.141	0.000	0.000	0.000	0.000
48	G	49	THR	0	-0.052	-0.008	24.257	0.488	0.488	0.000	0.000	0.000	0.000
49	G	50	HIS	0	-0.032	-0.035	20.818	0.066	0.066	0.000	0.000	0.000	0.000
50	G	51	GLY	0	0.024	0.026	22.260	-0.254	-0.254	0.000	0.000	0.000	0.000
51	G	52	MET	0	-0.049	-0.026	22.522	-0.466	-0.466	0.000	0.000	0.000	0.000
52	G	53	PHE	0	0.025	0.021	14.829	0.095	0.095	0.000	0.000	0.000	0.000
53	G	54	LYS	1	0.917	0.954	19.584	12.632	12.632	0.000	0.000	0.000	0.000
54	G	55	GLY	0	0.092	0.047	18.030	-0.380	-0.380	0.000	0.000	0.000	0.000
55	G	56	GLU	-1	-0.966	-0.987	18.539	-13.335	-13.335	0.000	0.000	0.000	0.000
56	G	57	VAL	0	-0.041	-0.033	17.361	-0.886	-0.886	0.000	0.000	0.000	0.000
57	G	58	LYS	1	0.827	0.915	18.652	14.837	14.837	0.000	0.000	0.000	0.000
58	G	59	ALA	0	0.038	0.028	18.910	-0.874	-0.874	0.000	0.000	0.000	0.000
59	G	60	GLU	-1	-0.860	-0.924	19.218	-13.578	-13.578	0.000	0.000	0.000	0.000
60	G	61	ASP	-1	-0.892	-0.943	19.407	-14.110	-14.110	0.000	0.000	0.000	0.000
61	G	62	GLY	0	-0.045	-0.022	20.134	-0.450	-0.450	0.000	0.000	0.000	0.000
62	G	63	ALA	0	-0.081	-0.047	15.444	-0.597	-0.597	0.000	0.000	0.000	0.000
63	G	64	LEU	0	0.040	0.024	14.283	0.867	0.867	0.000	0.000	0.000	0.000
64	G	65	VAL	0	-0.027	-0.011	14.375	-1.349	-1.349	0.000	0.000	0.000	0.000
65	G	66	VAL	0	0.022	0.004	12.846	0.984	0.984	0.000	0.000	0.000	0.000
66	G	67	ASP	-1	-0.807	-0.900	13.223	-17.654	-17.654	0.000	0.000	0.000	0.000
67	G	68	GLY	0	0.004	-0.001	13.802	-0.970	-0.970	0.000	0.000	0.000	0.000
68	G	69	LYS	1	0.849	0.932	8.800	21.696	21.696	0.000	0.000	0.000	0.000
69	G	70	LYS	1	0.989	0.996	11.542	19.086	19.086	0.000	0.000	0.000	0.000
70	G	71	ILE	0	-0.030	-0.007	9.665	-1.916	-1.916	0.000	0.000	0.000	0.000
71	G	72	THR	0	-0.015	-0.017	11.786	2.179	2.179	0.000	0.000	0.000	0.000
72	G	73	VAL	0	0.015	0.003	13.692	-0.843	-0.843	0.000	0.000	0.000	0.000
73	G	74	PHE	0	-0.028	-0.014	13.963	0.430	0.430	0.000	0.000	0.000	0.000
74	G	75	ASN	0	-0.005	-0.027	18.298	0.026	0.026	0.000	0.000	0.000	0.000
75	G	76	GLU	-1	-0.854	-0.925	20.498	-12.724	-12.724	0.000	0.000	0.000	0.000
76	G	77	MET	0	-0.002	-0.008	21.807	-0.335	-0.335	0.000	0.000	0.000	0.000
77	G	78	LYS	1	0.849	0.917	23.490	12.080	12.080	0.000	0.000	0.000	0.000
78	G	79	PRO	0	0.035	0.019	19.255	-0.390	-0.390	0.000	0.000	0.000	0.000
79	G	80	GLU	-1	-0.824	-0.903	19.124	-13.847	-13.847	0.000	0.000	0.000	0.000
80	G	81	ASN	0	-0.046	-0.030	21.495	0.247	0.247	0.000	0.000	0.000	0.000
81	G	82	ILE	0	-0.016	0.021	15.780	0.002	0.002	0.000	0.000	0.000	0.000
82	G	83	PRO	0	-0.019	0.003	17.202	-0.779	-0.779	0.000	0.000	0.000	0.000
83	G	84	TRP	0	0.005	-0.031	11.984	-1.118	-1.118	0.000	0.000	0.000	0.000
84	G	85	SER	0	-0.010	-0.011	12.420	-1.356	-1.356	0.000	0.000	0.000	0.000
85	G	86	LYS	1	0.926	0.963	13.402	15.189	15.189	0.000	0.000	0.000	0.000
86	G	87	ALA	0	0.006	0.012	11.286	0.547	0.547	0.000	0.000	0.000	0.000
87	G	88	GLY	0	-0.005	0.007	9.502	-2.252	-2.252	0.000	0.000	0.000	0.000
88	G	89	ALA	0	-0.001	0.000	7.705	-6.156	-6.156	0.000	0.000	0.000	0.000
89	G	90	GLU	-1	-0.845	-0.902	5.601	-43.862	-43.862	0.000	0.000	0.000	0.000
91	G	92	ILE	0	-0.001	0.001	6.960	-0.574	-0.574	0.000	0.000	0.000	0.000
92	G	93	VAL	0	0.052	0.021	8.855	1.424	1.424	0.000	0.000	0.000	0.000
93	G	94	GLU	-1	-0.779	-0.844	11.261	-16.337	-16.337	0.000	0.000	0.000	0.000
94	G	95	SER	0	0.019	-0.002	14.942	0.140	0.140	0.000	0.000	0.000	0.000
95	G	96	THR	0	-0.057	-0.055	16.910	1.128	1.128	0.000	0.000	0.000	0.000
96	G	97	GLY	0	-0.014	-0.001	19.964	0.740	0.740	0.000	0.000	0.000	0.000
97	G	98	VAL	0	-0.028	-0.022	21.927	0.558	0.558	0.000	0.000	0.000	0.000
98	G	99	PHE	0	-0.042	-0.026	19.723	0.548	0.548	0.000	0.000	0.000	0.000
99	G	100	THR	0	0.028	0.012	19.908	-0.618	-0.618	0.000	0.000	0.000	0.000
100	G	101	THR	0	0.007	0.023	21.326	-0.132	-0.132	0.000	0.000	0.000	0.000
101	G	102	ILE	0	0.046	0.012	20.057	-0.582	-0.582	0.000	0.000	0.000	0.000
102	G	103	GLU	-1	-0.906	-0.932	20.812	-12.195	-12.195	0.000	0.000	0.000	0.000
103	G	104	LYS	1	0.860	0.935	22.342	11.761	11.761	0.000	0.000	0.000	0.000
104	G	105	ALA	0	0.044	0.023	16.978	-0.345	-0.345	0.000	0.000	0.000	0.000
105	G	106	SER	0	0.001	-0.038	17.283	-1.202	-1.202	0.000	0.000	0.000	0.000
106	G	107	ALA	0	-0.017	0.007	18.877	-0.169	-0.169	0.000	0.000	0.000	0.000
107	G	108	HIS	0	0.036	0.011	14.483	-0.355	-0.355	0.000	0.000	0.000	0.000
108	G	109	PHE	0	-0.032	-0.019	13.384	-0.885	-0.885	0.000	0.000	0.000	0.000
109	G	110	LYS	1	0.883	0.940	16.478	14.201	14.201	0.000	0.000	0.000	0.000
110	G	111	GLY	0	0.038	0.039	16.352	0.561	0.561	0.000	0.000	0.000	0.000
111	G	112	GLY	0	-0.044	-0.019	14.415	-0.682	-0.682	0.000	0.000	0.000	0.000
112	G	113	ALA	0	-0.024	0.004	11.054	-2.000	-2.000	0.000	0.000	0.000	0.000
113	G	114	LYS	1	0.828	0.888	8.164	34.914	34.914	0.000	0.000	0.000	0.000
114	G	115	LYS	1	0.754	0.877	8.618	30.549	30.549	0.000	0.000	0.000	0.000
115	G	116	VAL	0	-0.009	0.010	10.290	-1.205	-1.205	0.000	0.000	0.000	0.000
116	G	117	ILE	0	0.026	0.010	8.346	0.701	0.701	0.000	0.000	0.000	0.000
117	G	118	ILE	0	-0.013	-0.002	12.291	0.287	0.287	0.000	0.000	0.000	0.000
118	G	119	SER	0	-0.030	-0.019	14.760	0.045	0.045	0.000	0.000	0.000	0.000
119	G	120	ALA	0	0.021	0.008	16.230	0.927	0.927	0.000	0.000	0.000	0.000
120	G	121	PRO	0	-0.024	-0.006	19.395	-0.429	-0.429	0.000	0.000	0.000	0.000
121	G	122	SER	0	0.017	-0.013	20.533	0.137	0.137	0.000	0.000	0.000	0.000
122	G	123	ALA	0	-0.040	-0.017	22.599	0.286	0.286	0.000	0.000	0.000	0.000
123	G	124	ASP	-1	-0.826	-0.926	23.481	-13.124	-13.124	0.000	0.000	0.000	0.000
124	G	125	ALA	0	0.016	0.012	18.600	-0.151	-0.151	0.000	0.000	0.000	0.000
125	G	126	PRO	0	-0.012	0.003	17.584	0.523	0.523	0.000	0.000	0.000	0.000
126	G	127	MET	0	-0.042	0.001	18.116	-0.716	-0.716	0.000	0.000	0.000	0.000
127	G	128	PHE	0	0.002	0.000	15.629	0.251	0.251	0.000	0.000	0.000	0.000
128	G	129	VAL	0	0.011	0.002	17.725	0.098	0.098	0.000	0.000	0.000	0.000
129	G	130	CYS	0	0.014	0.016	14.158	-0.408	-0.408	0.000	0.000	0.000	0.000
130	G	131	GLY	0	0.051	0.026	16.663	0.746	0.746	0.000	0.000	0.000	0.000
131	G	132	VAL	0	-0.026	-0.011	19.021	0.717	0.717	0.000	0.000	0.000	0.000
132	G	133	ASN	0	0.030	-0.004	19.246	-0.208	-0.208	0.000	0.000	0.000	0.000
133	G	134	LEU	0	0.016	0.009	13.793	-0.063	-0.063	0.000	0.000	0.000	0.000
134	G	135	GLU	-1	-0.851	-0.926	16.499	-19.837	-19.837	0.000	0.000	0.000	0.000
135	G	136	LYS	1	0.829	0.922	18.507	15.001	15.001	0.000	0.000	0.000	0.000
136	G	137	TYR	0	-0.036	-0.058	10.729	0.546	0.546	0.000	0.000	0.000	0.000
137	G	138	SER	0	0.001	-0.027	15.753	0.276	0.276	0.000	0.000	0.000	0.000
138	G	139	LYS	1	0.979	0.997	12.029	22.872	22.872	0.000	0.000	0.000	0.000
139	G	140	ASP	-1	-0.885	-0.909	13.306	-18.833	-18.833	0.000	0.000	0.000	0.000
140	G	141	MET	0	-0.024	0.006	14.908	0.220	0.220	0.000	0.000	0.000	0.000
141	G	142	LYS	1	0.903	0.943	12.868	21.008	21.008	0.000	0.000	0.000	0.000
142	G	143	VAL	0	-0.023	-0.007	13.674	-1.146	-1.146	0.000	0.000	0.000	0.000
143	G	144	VAL	0	0.024	0.014	12.468	0.927	0.927	0.000	0.000	0.000	0.000
144	G	145	SER	0	-0.010	-0.017	15.119	-0.166	-0.166	0.000	0.000	0.000	0.000
145	G	146	ASN	0	0.042	0.018	14.082	-0.408	-0.408	0.000	0.000	0.000	0.000
146	G	147	ALA	0	0.047	0.017	16.092	0.764	0.764	0.000	0.000	0.000	0.000
147	G	148	SER	0	-0.024	-0.023	19.541	-0.067	-0.067	0.000	0.000	0.000	0.000
148	G	149	CYS	0	0.019	0.031	21.078	-0.049	-0.049	0.000	0.000	0.000	0.000
149	G	150	THR	0	0.083	0.031	21.929	-0.001	-0.001	0.000	0.000	0.000	0.000
150	G	151	THR	0	-0.002	0.009	22.306	0.323	0.323	0.000	0.000	0.000	0.000
151	G	152	ASN	0	-0.022	-0.017	18.271	-0.321	-0.321	0.000	0.000	0.000	0.000
152	G	153	CYS	0	0.010	0.036	21.681	0.053	0.053	0.000	0.000	0.000	0.000
153	G	154	LEU	0	0.035	0.026	24.799	0.200	0.200	0.000	0.000	0.000	0.000
154	G	155	ALA	0	0.003	0.001	23.550	0.235	0.235	0.000	0.000	0.000	0.000
155	G	156	PRO	0	0.019	0.002	22.237	0.193	0.193	0.000	0.000	0.000	0.000
156	G	157	VAL	0	0.035	0.025	24.956	0.264	0.264	0.000	0.000	0.000	0.000
157	G	158	ALA	0	0.014	-0.006	28.580	0.325	0.325	0.000	0.000	0.000	0.000
158	G	159	LYS	1	0.827	0.904	23.631	12.595	12.595	0.000	0.000	0.000	0.000
159	G	160	VAL	0	0.038	0.025	27.545	0.258	0.258	0.000	0.000	0.000	0.000
160	G	161	LEU	0	0.008	-0.001	30.047	0.341	0.341	0.000	0.000	0.000	0.000
161	G	162	HIS	0	-0.025	-0.014	31.758	0.407	0.407	0.000	0.000	0.000	0.000
162	G	163	GLU	-1	-0.832	-0.901	27.892	-11.086	-11.086	0.000	0.000	0.000	0.000
163	G	164	ASN	0	-0.058	-0.027	31.993	0.354	0.354	0.000	0.000	0.000	0.000
164	G	165	PHE	0	0.019	-0.003	35.189	0.239	0.239	0.000	0.000	0.000	0.000
165	G	166	GLU	-1	-0.927	-0.951	36.346	-7.764	-7.764	0.000	0.000	0.000	0.000
166	G	167	ILE	0	-0.010	-0.008	33.126	0.158	0.158	0.000	0.000	0.000	0.000
167	G	168	VAL	0	-0.005	0.004	37.020	-0.043	-0.043	0.000	0.000	0.000	0.000
168	G	169	GLU	-1	-0.860	-0.923	38.322	-7.408	-7.408	0.000	0.000	0.000	0.000
169	G	170	GLY	0	0.018	-0.004	37.107	0.052	0.052	0.000	0.000	0.000	0.000
170	G	171	LEU	0	-0.035	-0.003	37.128	-0.102	-0.102	0.000	0.000	0.000	0.000
171	G	172	MET	0	-0.023	0.002	31.132	-0.078	-0.078	0.000	0.000	0.000	0.000
172	G	173	THR	0	-0.044	-0.037	34.730	0.174	0.174	0.000	0.000	0.000	0.000
173	G	174	THR	0	-0.016	-0.012	29.464	0.000	0.000	0.000	0.000	0.000	0.000
174	G	175	VAL	0	0.014	0.012	32.444	0.181	0.181	0.000	0.000	0.000	0.000
175	G	176	HIS	0	-0.009	-0.034	27.483	-0.456	-0.456	0.000	0.000	0.000	0.000
176	G	177	ALA	0	0.038	0.040	28.201	0.266	0.266	0.000	0.000	0.000	0.000
177	G	178	VAL	0	-0.010	0.003	29.899	-0.115	-0.115	0.000	0.000	0.000	0.000
178	G	179	THR	0	0.032	0.009	26.431	-0.368	-0.368	0.000	0.000	0.000	0.000
179	G	180	ALA	0	-0.001	-0.009	26.001	0.311	0.311	0.000	0.000	0.000	0.000
180	G	181	THR	0	-0.006	0.010	27.610	0.082	0.082	0.000	0.000	0.000	0.000
181	G	182	GLN	0	0.017	0.022	29.996	0.071	0.071	0.000	0.000	0.000	0.000
182	G	183	LYS	1	0.909	0.971	32.994	8.895	8.895	0.000	0.000	0.000	0.000
183	G	184	THR	0	0.020	0.011	34.779	0.044	0.044	0.000	0.000	0.000	0.000
184	G	185	VAL	0	0.021	0.014	36.992	0.137	0.137	0.000	0.000	0.000	0.000
185	G	186	ASP	-1	-0.793	-0.880	39.733	-7.353	-7.353	0.000	0.000	0.000	0.000
186	G	187	GLY	0	0.012	0.008	40.130	0.112	0.112	0.000	0.000	0.000	0.000
187	G	188	PRO	0	-0.020	-0.017	38.853	-0.072	-0.072	0.000	0.000	0.000	0.000
188	G	189	SER	0	-0.010	-0.016	36.036	-0.355	-0.355	0.000	0.000	0.000	0.000
189	G	190	ALA	0	0.006	0.000	37.554	0.033	0.033	0.000	0.000	0.000	0.000
190	G	191	LYS	1	0.949	0.966	32.853	9.427	9.427	0.000	0.000	0.000	0.000
191	G	192	ASP	-1	-0.785	-0.885	35.183	-8.729	-8.729	0.000	0.000	0.000	0.000
192	G	193	TRP	0	-0.013	0.002	37.079	0.008	0.008	0.000	0.000	0.000	0.000
193	G	194	ARG	1	0.941	0.987	38.637	7.644	7.644	0.000	0.000	0.000	0.000
194	G	195	GLY	0	0.048	0.020	35.386	0.016	0.016	0.000	0.000	0.000	0.000
195	G	196	GLY	0	-0.025	-0.032	35.858	-0.168	-0.168	0.000	0.000	0.000	0.000
196	G	197	ARG	1	0.825	0.898	38.246	7.238	7.238	0.000	0.000	0.000	0.000
197	G	198	GLY	0	0.033	0.017	38.300	-0.213	-0.213	0.000	0.000	0.000	0.000
198	G	199	ALA	0	0.011	-0.007	34.840	0.105	0.105	0.000	0.000	0.000	0.000
199	G	200	ALA	0	-0.001	-0.001	36.928	-0.059	-0.059	0.000	0.000	0.000	0.000
200	G	201	GLN	0	-0.041	-0.025	38.283	0.028	0.028	0.000	0.000	0.000	0.000
201	G	202	ASN	0	-0.053	-0.023	40.204	0.305	0.305	0.000	0.000	0.000	0.000
202	G	203	ILE	0	0.042	0.035	39.174	-0.204	-0.204	0.000	0.000	0.000	0.000
203	G	204	ILE	0	-0.037	-0.022	36.724	0.167	0.167	0.000	0.000	0.000	0.000
204	G	205	PRO	0	-0.038	-0.017	36.984	-0.211	-0.211	0.000	0.000	0.000	0.000
205	G	206	SER	0	-0.017	-0.017	33.949	-0.043	-0.043	0.000	0.000	0.000	0.000
206	G	207	SER	0	-0.012	0.003	32.312	-0.060	-0.060	0.000	0.000	0.000	0.000
207	G	208	THR	0	0.023	-0.001	29.380	-0.338	-0.338	0.000	0.000	0.000	0.000
208	G	209	GLY	0	0.009	0.005	26.277	0.087	0.087	0.000	0.000	0.000	0.000
209	G	210	ALA	0	-0.010	-0.011	26.452	-0.116	-0.116	0.000	0.000	0.000	0.000
210	G	211	ALA	0	-0.008	0.010	27.398	-0.040	-0.040	0.000	0.000	0.000	0.000
211	G	212	LYS	1	1.012	1.003	28.467	10.200	10.200	0.000	0.000	0.000	0.000
212	G	213	ALA	0	-0.020	-0.015	24.071	-0.129	-0.129	0.000	0.000	0.000	0.000
213	G	214	VAL	0	0.035	0.005	25.437	-0.407	-0.407	0.000	0.000	0.000	0.000
214	G	215	GLY	0	0.063	0.056	27.013	-0.058	-0.058	0.000	0.000	0.000	0.000
215	G	216	LYS	1	0.900	0.938	24.980	12.265	12.265	0.000	0.000	0.000	0.000
216	G	217	VAL	0	-0.084	-0.027	21.635	-0.371	-0.371	0.000	0.000	0.000	0.000
217	G	218	ILE	0	0.000	-0.007	24.031	-0.326	-0.326	0.000	0.000	0.000	0.000
218	G	219	PRO	0	0.044	0.023	26.604	0.365	0.365	0.000	0.000	0.000	0.000
219	G	220	GLU	-1	-0.891	-0.930	29.515	-9.214	-9.214	0.000	0.000	0.000	0.000
220	G	221	LEU	0	-0.012	-0.024	30.444	0.306	0.306	0.000	0.000	0.000	0.000
221	G	222	ASP	-1	-0.917	-0.956	31.117	-9.812	-9.812	0.000	0.000	0.000	0.000
222	G	223	GLY	0	-0.069	-0.024	32.575	0.266	0.266	0.000	0.000	0.000	0.000
223	G	224	LYS	1	0.852	0.943	34.936	8.811	8.811	0.000	0.000	0.000	0.000
224	G	225	LEU	0	0.003	0.008	31.200	0.110	0.110	0.000	0.000	0.000	0.000
225	G	226	THR	0	-0.006	-0.007	33.918	-0.159	-0.159	0.000	0.000	0.000	0.000
226	G	227	GLY	0	0.029	0.004	34.346	0.050	0.050	0.000	0.000	0.000	0.000
227	G	228	MET	0	-0.058	-0.019	34.443	-0.023	-0.023	0.000	0.000	0.000	0.000
228	G	229	ALA	0	0.014	-0.004	31.998	-0.225	-0.225	0.000	0.000	0.000	0.000
229	G	230	PHE	0	0.021	0.005	34.041	0.272	0.272	0.000	0.000	0.000	0.000
230	G	231	ARG	1	0.828	0.908	28.535	10.128	10.128	0.000	0.000	0.000	0.000
231	G	232	VAL	0	0.035	0.013	34.128	0.367	0.367	0.000	0.000	0.000	0.000
232	G	233	PRO	0	0.018	0.014	34.306	-0.269	-0.269	0.000	0.000	0.000	0.000
233	G	234	THR	0	0.010	0.014	31.529	0.115	0.115	0.000	0.000	0.000	0.000
234	G	235	PRO	0	-0.015	-0.014	29.135	-0.132	-0.132	0.000	0.000	0.000	0.000
235	G	236	ASN	0	-0.029	-0.051	23.445	-0.398	-0.398	0.000	0.000	0.000	0.000
236	G	237	VAL	0	-0.016	0.009	25.573	0.315	0.315	0.000	0.000	0.000	0.000
237	G	238	SER	0	-0.029	-0.016	27.206	0.479	0.479	0.000	0.000	0.000	0.000
238	G	239	VAL	0	0.013	0.005	28.582	-0.209	-0.209	0.000	0.000	0.000	0.000
239	G	240	VAL	0	-0.056	-0.031	28.617	0.151	0.151	0.000	0.000	0.000	0.000
240	G	241	ASP	-1	-0.794	-0.868	31.326	-8.134	-8.134	0.000	0.000	0.000	0.000
241	G	242	LEU	0	0.029	-0.008	31.900	-0.063	-0.063	0.000	0.000	0.000	0.000
242	G	243	THR	0	-0.035	-0.012	35.044	0.184	0.184	0.000	0.000	0.000	0.000
243	G	244	VAL	0	0.011	-0.006	35.540	-0.053	-0.053	0.000	0.000	0.000	0.000
244	G	245	ARG	1	0.869	0.922	38.853	7.280	7.280	0.000	0.000	0.000	0.000
245	G	246	LEU	0	-0.023	-0.021	37.247	-0.205	-0.205	0.000	0.000	0.000	0.000
246	G	247	GLY	0	0.008	0.002	40.282	0.216	0.216	0.000	0.000	0.000	0.000
247	G	248	LYS	1	0.816	0.907	37.517	8.518	8.518	0.000	0.000	0.000	0.000
248	G	249	GLU	-1	-0.931	-0.966	42.271	-6.594	-6.594	0.000	0.000	0.000	0.000
249	G	250	CYS	0	-0.056	-0.005	39.675	-0.013	-0.013	0.000	0.000	0.000	0.000
250	G	251	SER	0	-0.068	-0.055	42.296	0.211	0.211	0.000	0.000	0.000	0.000
251	G	252	TYR	0	0.060	-0.003	37.603	-0.202	-0.202	0.000	0.000	0.000	0.000
252	G	253	ASP	-1	-0.850	-0.930	38.960	-7.626	-7.626	0.000	0.000	0.000	0.000
253	G	254	ASP	-1	-0.808	-0.874	38.377	-7.705	-7.705	0.000	0.000	0.000	0.000
254	G	255	ILE	0	-0.032	-0.019	35.182	-0.287	-0.287	0.000	0.000	0.000	0.000
255	G	256	LYS	1	0.880	0.952	34.347	7.521	7.521	0.000	0.000	0.000	0.000
256	G	257	ALA	0	0.000	0.004	33.661	-0.289	-0.289	0.000	0.000	0.000	0.000
257	G	258	ALA	0	-0.003	0.002	32.764	-0.270	-0.270	0.000	0.000	0.000	0.000
258	G	259	MET	0	-0.055	-0.020	29.863	-0.541	-0.541	0.000	0.000	0.000	0.000
259	G	260	LYS	1	0.888	0.950	28.782	9.141	9.141	0.000	0.000	0.000	0.000
260	G	261	ALA	0	0.062	0.037	28.685	-0.355	-0.355	0.000	0.000	0.000	0.000
261	G	262	ALA	0	-0.020	-0.016	26.580	-0.407	-0.407	0.000	0.000	0.000	0.000
262	G	263	SER	0	-0.090	-0.062	24.528	-0.443	-0.443	0.000	0.000	0.000	0.000
263	G	264	GLU	-1	-0.865	-0.912	24.250	-10.368	-10.368	0.000	0.000	0.000	0.000
264	G	265	GLY	0	0.010	0.007	24.257	-0.268	-0.268	0.000	0.000	0.000	0.000
265	G	266	PRO	0	-0.062	-0.033	22.253	-0.610	-0.610	0.000	0.000	0.000	0.000
266	G	267	LEU	0	-0.039	-0.021	21.069	-0.672	-0.672	0.000	0.000	0.000	0.000
267	G	268	GLN	0	0.084	0.063	19.622	-0.043	-0.043	0.000	0.000	0.000	0.000
268	G	269	GLY	0	-0.035	-0.017	18.089	-0.813	-0.813	0.000	0.000	0.000	0.000
269	G	270	VAL	0	-0.073	-0.037	17.246	-0.354	-0.354	0.000	0.000	0.000	0.000
270	G	271	LEU	0	-0.003	-0.016	19.521	0.202	0.202	0.000	0.000	0.000	0.000
271	G	272	GLY	0	-0.010	-0.016	23.336	-0.067	-0.067	0.000	0.000	0.000	0.000
272	G	273	TYR	0	-0.062	-0.070	25.202	0.126	0.126	0.000	0.000	0.000	0.000
273	G	274	THR	0	-0.005	-0.003	28.942	-0.028	-0.028	0.000	0.000	0.000	0.000
274	G	275	GLU	-1	-0.823	-0.896	31.651	-8.233	-8.233	0.000	0.000	0.000	0.000
275	G	276	ASP	-1	-0.907	-0.940	33.587	-8.477	-8.477	0.000	0.000	0.000	0.000
276	G	277	ASP	-1	-0.918	-0.955	35.735	-7.718	-7.718	0.000	0.000	0.000	0.000
277	G	278	VAL	0	-0.027	-0.002	31.755	0.011	0.011	0.000	0.000	0.000	0.000
278	G	279	VAL	0	-0.021	-0.019	33.493	0.166	0.166	0.000	0.000	0.000	0.000
279	G	280	SER	0	-0.002	-0.007	30.673	-0.197	-0.197	0.000	0.000	0.000	0.000
280	G	281	CYS	0	-0.023	-0.023	29.281	-0.306	-0.306	0.000	0.000	0.000	0.000
281	G	282	ASP	-1	-0.793	-0.878	28.841	-9.487	-9.487	0.000	0.000	0.000	0.000
282	G	283	PHE	0	-0.027	-0.016	25.536	-0.308	-0.308	0.000	0.000	0.000	0.000
283	G	284	THR	0	-0.063	-0.051	24.395	-0.483	-0.483	0.000	0.000	0.000	0.000
284	G	285	GLY	0	-0.009	-0.008	20.795	0.060	0.060	0.000	0.000	0.000	0.000
285	G	286	ASP	-1	-0.826	-0.895	20.425	-13.173	-13.173	0.000	0.000	0.000	0.000
286	G	287	ASN	0	0.043	0.002	15.815	-0.273	-0.273	0.000	0.000	0.000	0.000
287	G	288	ARG	1	0.851	0.931	17.422	11.357	11.357	0.000	0.000	0.000	0.000
288	G	289	SER	0	-0.062	-0.036	18.534	-0.328	-0.328	0.000	0.000	0.000	0.000
289	G	290	SER	0	-0.041	-0.027	20.472	0.550	0.550	0.000	0.000	0.000	0.000
290	G	291	ILE	0	-0.041	0.008	23.649	-0.292	-0.292	0.000	0.000	0.000	0.000
291	G	292	PHE	0	0.049	0.031	26.645	0.311	0.311	0.000	0.000	0.000	0.000
292	G	293	ASP	-1	-0.796	-0.903	29.885	-8.795	-8.795	0.000	0.000	0.000	0.000
293	G	294	ALA	0	0.024	0.003	33.052	0.178	0.178	0.000	0.000	0.000	0.000
294	G	295	LYS	1	0.812	0.903	35.684	8.033	8.033	0.000	0.000	0.000	0.000
295	G	296	ALA	0	-0.019	-0.002	36.150	0.200	0.200	0.000	0.000	0.000	0.000
296	G	297	GLY	0	-0.037	-0.004	37.656	0.058	0.058	0.000	0.000	0.000	0.000
297	G	298	ILE	0	-0.004	-0.008	38.521	0.210	0.210	0.000	0.000	0.000	0.000
298	G	299	GLN	0	-0.036	-0.032	41.811	-0.174	-0.174	0.000	0.000	0.000	0.000
299	G	300	LEU	0	-0.026	0.000	43.374	0.137	0.137	0.000	0.000	0.000	0.000
300	G	301	SER	0	0.010	-0.009	45.784	0.132	0.132	0.000	0.000	0.000	0.000
301	G	302	LYS	1	0.929	0.955	45.171	6.615	6.615	0.000	0.000	0.000	0.000
302	G	303	THR	0	0.030	0.031	43.552	-0.102	-0.102	0.000	0.000	0.000	0.000
303	G	304	PHE	0	-0.038	-0.011	42.750	-0.113	-0.113	0.000	0.000	0.000	0.000
304	G	305	VAL	0	0.042	0.010	38.543	0.130	0.130	0.000	0.000	0.000	0.000
305	G	306	LYS	1	0.834	0.916	38.490	7.742	7.742	0.000	0.000	0.000	0.000
306	G	307	VAL	0	0.017	0.000	32.879	0.043	0.043	0.000	0.000	0.000	0.000
307	G	308	VAL	0	0.033	0.017	33.320	-0.070	-0.070	0.000	0.000	0.000	0.000
308	G	309	SER	0	-0.027	-0.023	27.393	-0.095	-0.095	0.000	0.000	0.000	0.000
309	G	310	TRP	0	0.029	0.001	28.250	-0.116	-0.116	0.000	0.000	0.000	0.000
310	G	311	TYR	0	0.051	-0.008	23.608	-0.245	-0.245	0.000	0.000	0.000	0.000
311	G	312	ASP	-1	-0.670	-0.798	21.506	-12.734	-12.734	0.000	0.000	0.000	0.000
312	G	313	ASN	0	-0.037	-0.018	21.548	-0.285	-0.285	0.000	0.000	0.000	0.000
313	G	314	GLU	-1	-0.797	-0.866	20.388	-13.193	-13.193	0.000	0.000	0.000	0.000
314	G	315	PHE	0	-0.007	0.009	16.912	-0.980	-0.980	0.000	0.000	0.000	0.000
315	G	316	GLY	0	0.112	0.064	16.689	-0.972	-0.972	0.000	0.000	0.000	0.000
316	G	317	TYR	0	-0.098	-0.060	16.811	-1.071	-1.071	0.000	0.000	0.000	0.000
317	G	318	SER	0	-0.004	-0.042	14.275	-1.148	-1.148	0.000	0.000	0.000	0.000
318	G	319	GLN	0	0.011	0.001	12.449	-2.777	-2.777	0.000	0.000	0.000	0.000
319	G	320	ARG	1	0.781	0.863	11.594	16.775	16.775	0.000	0.000	0.000	0.000
320	G	321	VAL	0	-0.039	-0.009	9.895	-1.209	-1.209	0.000	0.000	0.000	0.000
321	G	322	ILE	0	-0.024	-0.004	5.920	-3.311	-3.311	0.000	0.000	0.000	0.000
322	G	323	ASP	-1	-0.779	-0.880	7.357	-26.482	-26.482	0.000	0.000	0.000	0.000
323	G	324	LEU	0	-0.003	-0.004	9.574	-1.154	-1.154	0.000	0.000	0.000	0.000
326	G	327	HIS	0	-0.070	-0.026	6.195	-1.214	-1.214	0.000	0.000	0.000	0.000
327	G	328	MET	0	-0.009	-0.007	7.675	-0.098	-0.098	0.000	0.000	0.000	0.000
329	G	330	LYS	1	0.943	0.989	6.031	30.068	30.068	0.000	0.000	0.000	0.000
330	G	331	VAL	0	-0.005	0.009	8.708	2.010	2.010	0.000	0.000	0.000	0.000
331	G	332	ASP	-1	-0.763	-0.852	7.508	-30.158	-30.158	0.000	0.000	0.000	0.000
332	G	333	SER	0	-0.098	-0.041	7.895	3.724	3.724	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:1:SER)