FMO DATABASE

FMODB ID: JYYM9

Calculation Name: 3WCZ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nadp nicotinamide-adenine-dinucleotide phosphate | citric acid

Ligand 3-letter code: NAP | CIT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3WCZ

Chain ID: A

ChEMBL ID:

UniProt ID: H9JTG9

Base Structure: X-ray

Registration Date: 2025-10-04

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	307
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4674922.892023
FMO2-HF: Nuclear repulsion	4556375.709069
FMO2-HF: Total energy	-118547.182955
FMO2-MP2: Total energy	-118899.513177

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(A:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-190.837	-185.458	13.648	-10.315	-8.713	-0.121

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.749 / q_NPA : 0.860

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	GLN	0	0.026	0.023	3.885	-4.232	-2.888	-0.015	-0.601	-0.727	-0.001
45	A	46	GLU	-1	-0.791	-0.874	4.692	-45.003	-44.899	-0.001	-0.029	-0.074	0.000
46	A	47	ALA	0	-0.056	-0.038	2.427	-32.879	-28.461	1.649	-3.086	-2.981	-0.034
47	A	48	GLY	0	-0.011	0.004	1.861	-39.732	-40.390	11.940	-6.645	-4.638	-0.084
48	A	49	TYR	0	-0.023	-0.044	3.091	11.519	11.647	0.076	0.052	-0.256	-0.002
266	A	267	ALA	0	0.043	0.027	4.498	-1.808	-1.765	-0.001	-0.006	-0.037	0.000
4	A	5	ALA	0	-0.003	0.005	6.066	3.360	3.360	0.000	0.000	0.000	0.000
5	A	6	PRO	0	0.002	0.003	9.283	0.620	0.620	0.000	0.000	0.000	0.000
6	A	7	CYS	0	-0.025	-0.002	12.643	-0.282	-0.282	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.018	0.024	15.219	0.763	0.763	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.034	-0.017	18.767	0.062	0.062	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.007	0.002	21.045	0.435	0.435	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.065	-0.051	23.611	0.165	0.165	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.780	-0.853	24.962	-12.377	-12.377	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.002	0.008	25.221	0.155	0.155	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.040	-0.023	20.983	-0.815	-0.815	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.017	-0.014	16.970	0.193	0.193	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.009	0.011	16.399	-0.509	-0.509	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.032	-0.001	11.058	0.006	0.006	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.045	-0.021	13.173	0.525	0.525	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.001	-0.014	10.373	0.640	0.640	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.003	0.022	11.452	-1.504	-1.504	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.031	-0.023	10.970	0.068	0.068	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.000	-0.005	12.896	1.166	1.166	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.059	-0.073	16.215	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.064	0.034	18.148	0.555	0.555	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.806	0.878	20.393	14.133	14.133	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.020	0.021	23.619	0.265	0.265	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.052	-0.035	20.594	0.209	0.209	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.065	-0.014	22.840	-0.390	-0.390	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.832	0.892	20.747	14.557	14.557	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.866	-0.939	25.759	-10.404	-10.404	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.071	-0.038	24.006	0.208	0.208	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.835	-0.882	22.158	-14.251	-14.251	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.020	0.003	23.585	0.006	0.006	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.062	0.014	22.471	-0.666	-0.666	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.785	-0.853	20.377	-16.250	-16.250	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.736	-0.843	18.103	-16.841	-16.841	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.041	-0.022	16.561	-1.395	-1.395	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.779	0.857	15.681	16.389	16.389	0.000	0.000	0.000	0.000
38	A	39	GLN	0	0.017	0.007	12.731	-0.226	-0.226	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.021	-0.018	12.438	-2.230	-2.230	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.030	0.007	10.930	-2.946	-2.946	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.013	-0.008	9.756	-4.152	-4.152	0.000	0.000	0.000	0.000
42	A	43	TRP	0	-0.031	-0.036	8.246	-3.242	-3.242	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.001	0.005	6.703	-6.386	-6.386	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.016	0.024	5.552	-8.251	-8.251	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.865	0.931	5.246	44.473	44.473	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.002	0.013	9.457	3.572	3.572	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.014	0.001	10.786	-1.527	-1.527	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.773	-0.862	14.126	-14.407	-14.407	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.016	0.032	17.626	0.035	0.035	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.005	-0.014	20.482	0.307	0.307	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.040	0.048	24.309	0.010	0.010	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.029	-0.012	27.200	0.127	0.127	0.000	0.000	0.000	0.000
57	A	58	TYR	0	-0.033	-0.015	21.779	0.058	0.058	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.055	-0.018	25.732	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.786	-0.900	21.359	-14.670	-14.670	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.757	-0.853	21.385	-13.384	-13.384	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.870	-0.927	21.579	-12.694	-12.694	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.010	-0.008	19.621	-0.331	-0.331	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.024	-0.019	16.361	-1.214	-1.214	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.066	0.036	16.904	-1.070	-1.070	0.000	0.000	0.000	0.000
65	A	66	GLN	0	-0.059	-0.033	18.415	-0.880	-0.880	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.043	0.019	15.029	-0.449	-0.449	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.030	-0.021	13.702	-1.963	-1.963	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.003	0.004	14.745	-0.738	-0.738	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.854	-0.918	14.816	-18.800	-18.800	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.003	-0.010	10.420	-0.762	-0.762	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.025	-0.003	11.864	-1.017	-1.017	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.032	-0.010	14.254	0.279	0.279	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.069	-0.022	12.107	0.137	0.137	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.006	0.010	12.025	-0.990	-0.990	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.056	-0.029	6.724	-2.126	-2.126	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.040	-0.020	7.725	-4.320	-4.320	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.034	-0.037	10.414	2.631	2.631	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.838	0.880	13.674	16.252	16.252	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.846	-0.899	16.142	-15.943	-15.943	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.880	-0.903	10.813	-27.003	-27.003	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.057	-0.032	10.512	-2.666	-2.666	0.000	0.000	0.000	0.000
82	A	83	PHE	0	0.038	0.008	13.334	1.562	1.562	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.004	-0.025	15.061	-0.848	-0.848	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.019	-0.012	17.162	1.066	1.066	0.000	0.000	0.000	0.000
85	A	86	THR	0	0.003	-0.028	19.520	-0.148	-0.148	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.763	0.850	21.655	14.374	14.374	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.020	0.016	26.091	0.064	0.064	0.000	0.000	0.000	0.000
88	A	89	TRP	0	0.036	-0.007	29.810	-0.210	-0.210	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.087	0.030	31.884	-0.073	-0.073	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.793	-0.866	35.204	-8.741	-8.741	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.785	0.876	33.591	9.123	9.123	0.000	0.000	0.000	0.000
92	A	93	HIS	0	0.075	0.021	33.327	-0.100	-0.100	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.058	0.058	37.284	0.050	0.050	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.851	0.911	38.258	7.478	7.478	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.903	-0.953	37.897	-7.806	-7.806	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.049	-0.020	37.239	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.001	0.010	32.564	-0.268	-0.268	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.017	0.009	32.531	-0.356	-0.356	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.005	-0.002	32.626	-0.286	-0.286	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.017	0.011	32.099	-0.203	-0.203	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.003	0.013	26.040	-0.312	-0.312	0.000	0.000	0.000	0.000
102	A	103	GLN	0	0.005	-0.015	28.182	-0.212	-0.212	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.931	-0.953	29.575	-10.078	-10.078	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.014	-0.035	25.393	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.059	-0.015	23.985	-0.493	-0.493	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.937	0.967	25.027	9.620	9.620	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.821	0.915	25.201	10.931	10.931	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.005	-0.012	19.574	-0.471	-0.471	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.021	0.005	20.924	-0.671	-0.671	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.060	-0.033	18.715	-0.497	-0.497	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.906	-0.958	22.779	-12.398	-12.398	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.107	-0.090	19.929	0.494	0.494	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.020	0.009	20.749	-0.737	-0.737	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.772	-0.862	18.287	-16.780	-16.780	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.013	-0.014	20.613	0.543	0.543	0.000	0.000	0.000	0.000
116	A	117	TYR	0	0.061	0.030	22.214	-0.250	-0.250	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.049	-0.032	22.874	0.219	0.219	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.034	0.018	26.669	0.098	0.098	0.000	0.000	0.000	0.000
119	A	120	HIS	0	-0.033	-0.014	26.601	-0.348	-0.348	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.064	0.025	29.231	-0.153	-0.153	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.055	-0.010	32.413	0.101	0.101	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.014	0.006	35.377	0.243	0.243	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.009	0.014	36.482	-0.214	-0.214	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.009	-0.019	37.960	0.061	0.061	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.888	0.963	40.065	7.061	7.061	0.000	0.000	0.000	0.000
126	A	127	PRO	0	-0.015	-0.036	38.719	-0.132	-0.132	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.862	-0.894	39.264	-7.474	-7.474	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.844	-0.926	37.100	-8.600	-8.600	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.089	-0.038	40.103	0.097	0.097	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.011	-0.002	42.377	-0.148	-0.148	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.863	-0.952	42.064	-7.151	-7.151	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.077	-0.050	43.074	-0.141	-0.141	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.017	0.019	40.620	0.069	0.069	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.761	-0.845	41.357	-7.804	-7.804	0.000	0.000	0.000	0.000
135	A	136	TYR	0	0.076	0.030	36.215	-0.080	-0.080	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.063	-0.036	37.034	-0.252	-0.252	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.888	-0.932	39.050	-7.656	-7.656	0.000	0.000	0.000	0.000
138	A	139	THR	0	0.016	-0.017	34.302	-0.099	-0.099	0.000	0.000	0.000	0.000
139	A	140	TRP	0	-0.046	-0.025	29.771	-0.316	-0.316	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.058	-0.013	35.117	-0.049	-0.049	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.066	0.035	35.925	-0.078	-0.078	0.000	0.000	0.000	0.000
142	A	143	MET	0	-0.053	-0.014	28.541	-0.184	-0.184	0.000	0.000	0.000	0.000
143	A	144	GLN	0	0.021	-0.014	31.699	-0.269	-0.269	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.850	-0.937	33.691	-8.572	-8.572	0.000	0.000	0.000	0.000
145	A	146	ALA	0	-0.017	-0.021	30.493	-0.079	-0.079	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.874	0.932	27.327	10.889	10.889	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.040	-0.011	30.457	-0.194	-0.194	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.035	-0.015	32.676	0.110	0.110	0.000	0.000	0.000	0.000
149	A	150	GLY	0	-0.025	-0.005	29.044	-0.072	-0.072	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.019	-0.009	27.293	-0.454	-0.454	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.017	0.008	25.295	-0.469	-0.469	0.000	0.000	0.000	0.000
152	A	153	ARG	1	0.868	0.970	21.678	14.057	14.057	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.019	-0.040	23.019	0.320	0.320	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.013	-0.001	24.977	-0.130	-0.130	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.029	-0.011	26.427	0.031	0.031	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.028	-0.002	27.386	0.258	0.258	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.004	-0.010	26.379	-0.587	-0.587	0.000	0.000	0.000	0.000
158	A	159	ASN	0	0.020	0.014	28.111	0.365	0.365	0.000	0.000	0.000	0.000
159	A	160	PHE	0	0.057	0.034	30.546	0.405	0.405	0.000	0.000	0.000	0.000
160	A	161	ASN	0	0.014	-0.002	32.248	-0.188	-0.188	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.045	0.000	34.907	0.006	0.006	0.000	0.000	0.000	0.000
162	A	163	THR	0	0.014	0.005	36.259	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	164	GLN	0	0.050	0.037	36.188	-0.105	-0.105	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.019	0.019	31.335	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	166	THR	0	0.003	-0.007	35.260	-0.059	-0.059	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.809	0.884	38.403	7.691	7.691	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.044	0.025	33.182	0.121	0.121	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.036	-0.014	34.344	0.003	0.003	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.067	-0.038	36.898	0.095	0.095	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.101	-0.054	39.767	0.380	0.380	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.029	-0.018	36.538	-0.075	-0.075	0.000	0.000	0.000	0.000
172	A	173	TYR	0	-0.046	-0.027	34.967	0.119	0.119	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.026	-0.003	30.053	-0.090	-0.090	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.931	0.963	31.265	9.524	9.524	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.008	0.006	28.851	-0.234	-0.234	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.022	0.009	23.873	0.017	0.017	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.026	-0.020	20.850	-0.329	-0.329	0.000	0.000	0.000	0.000
178	A	179	ASN	0	0.008	-0.011	25.276	0.341	0.341	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.028	-0.044	21.113	-0.133	-0.133	0.000	0.000	0.000	0.000
180	A	181	ILE	0	-0.019	0.007	24.749	0.574	0.574	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.737	-0.845	24.740	-11.889	-11.889	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.033	-0.003	23.426	0.427	0.427	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.009	-0.012	22.825	-0.339	-0.339	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.026	-0.002	23.274	0.412	0.412	0.000	0.000	0.000	0.000
185	A	186	THR	0	0.032	0.019	26.417	0.312	0.312	0.000	0.000	0.000	0.000
186	A	187	ASN	0	-0.002	0.000	28.038	0.816	0.816	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.009	-0.010	27.579	-0.299	-0.299	0.000	0.000	0.000	0.000
188	A	189	GLN	0	0.043	-0.013	28.300	0.090	0.090	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.812	-0.877	29.712	-10.257	-10.257	0.000	0.000	0.000	0.000
190	A	191	PRO	0	0.011	-0.001	31.040	-0.086	-0.086	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.002	0.014	30.828	0.107	0.107	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.020	0.012	26.683	-0.123	-0.123	0.000	0.000	0.000	0.000
193	A	194	ALA	0	0.025	0.018	29.162	-0.134	-0.134	0.000	0.000	0.000	0.000
194	A	195	HIS	0	-0.036	-0.006	31.348	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	196	CYS	0	-0.027	-0.007	28.685	0.096	0.096	0.000	0.000	0.000	0.000
196	A	197	GLN	0	0.010	0.001	24.640	0.372	0.372	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.086	-0.040	28.911	0.114	0.114	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.025	-0.006	32.127	0.234	0.234	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.014	0.011	28.992	0.075	0.075	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.076	-0.011	27.550	-0.249	-0.249	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.037	0.017	22.365	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.017	-0.003	23.367	0.296	0.296	0.000	0.000	0.000	0.000
203	A	204	MET	0	-0.021	0.011	17.819	-0.510	-0.510	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.027	0.009	20.207	0.730	0.730	0.000	0.000	0.000	0.000
205	A	206	TYR	0	0.038	-0.013	20.090	-0.943	-0.943	0.000	0.000	0.000	0.000
206	A	207	SER	0	-0.018	-0.021	21.438	0.231	0.231	0.000	0.000	0.000	0.000
207	A	208	PRO	0	0.046	0.039	17.331	0.597	0.597	0.000	0.000	0.000	0.000
208	A	209	PHE	0	-0.042	-0.031	14.651	0.346	0.346	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.053	0.024	20.700	0.469	0.469	0.000	0.000	0.000	0.000
210	A	211	PHE	0	0.043	0.018	24.341	-0.332	-0.332	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.027	0.021	22.459	0.207	0.207	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.030	-0.016	19.590	-0.051	-0.051	0.000	0.000	0.000	0.000
213	A	214	SER	0	-0.007	-0.017	23.037	0.458	0.458	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.900	0.936	21.968	12.582	12.582	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.031	0.029	27.569	0.235	0.235	0.000	0.000	0.000	0.000
216	A	217	GLN	0	0.007	0.009	30.273	0.441	0.441	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.019	-0.011	31.943	-0.193	-0.193	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.013	-0.002	34.679	0.043	0.043	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.004	0.011	30.295	0.035	0.035	0.000	0.000	0.000	0.000
220	A	221	PRO	0	-0.001	0.014	30.453	0.113	0.113	0.000	0.000	0.000	0.000
221	A	222	PRO	0	-0.025	0.015	30.294	-0.304	-0.304	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.042	0.020	25.771	0.052	0.052	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.849	0.895	26.833	10.724	10.724	0.000	0.000	0.000	0.000
224	A	225	SER	0	0.019	-0.013	22.583	-0.162	-0.162	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.928	-0.972	23.286	-11.205	-11.205	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.814	-0.907	26.055	-10.321	-10.321	0.000	0.000	0.000	0.000
227	A	228	PRO	0	0.024	0.009	26.373	-0.410	-0.410	0.000	0.000	0.000	0.000
228	A	229	THR	0	-0.006	0.005	26.570	-0.073	-0.073	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.005	-0.010	22.302	-0.412	-0.412	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.005	-0.019	22.096	-0.573	-0.573	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.017	0.024	23.333	-0.264	-0.264	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.014	-0.006	21.277	-0.288	-0.288	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.002	0.000	18.740	-0.517	-0.517	0.000	0.000	0.000	0.000
234	A	235	ASN	0	-0.051	-0.036	18.717	-0.643	-0.643	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.801	0.912	20.500	12.301	12.301	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.044	-0.067	16.803	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	238	ARG	1	0.889	0.955	15.751	16.182	16.182	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.802	0.923	9.741	24.810	24.810	0.000	0.000	0.000	0.000
239	A	240	SER	0	0.013	-0.004	13.318	1.401	1.401	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.064	0.019	15.489	-0.183	-0.183	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.004	0.001	15.328	0.323	0.323	0.000	0.000	0.000	0.000
242	A	243	GLN	0	0.046	0.015	9.422	1.727	1.727	0.000	0.000	0.000	0.000
243	A	244	ILE	0	-0.020	0.002	13.968	0.065	0.065	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.009	-0.011	17.581	0.367	0.367	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.014	0.005	12.644	0.388	0.388	0.000	0.000	0.000	0.000
246	A	247	ARG	1	0.791	0.876	14.629	18.911	18.911	0.000	0.000	0.000	0.000
247	A	248	TYR	0	0.001	-0.028	16.532	0.452	0.452	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.046	-0.014	18.465	0.581	0.581	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.006	0.005	14.444	0.252	0.252	0.000	0.000	0.000	0.000
250	A	251	ASP	-1	-0.766	-0.859	18.014	-15.707	-15.707	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.813	0.913	20.911	12.836	12.836	0.000	0.000	0.000	0.000
252	A	253	GLY	0	-0.003	0.009	21.406	0.525	0.525	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.063	-0.034	20.593	0.405	0.405	0.000	0.000	0.000	0.000
254	A	255	ILE	0	0.020	0.013	15.820	-0.903	-0.903	0.000	0.000	0.000	0.000
255	A	256	PRO	0	-0.035	-0.005	14.881	0.661	0.661	0.000	0.000	0.000	0.000
256	A	257	ILE	0	0.024	0.023	15.551	-1.261	-1.261	0.000	0.000	0.000	0.000
257	A	258	PRO	0	-0.041	-0.019	12.476	1.100	1.100	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.906	0.986	14.232	15.088	15.088	0.000	0.000	0.000	0.000
259	A	260	SER	0	-0.067	-0.052	12.099	1.003	1.003	0.000	0.000	0.000	0.000
260	A	261	THR	0	0.027	-0.014	13.764	-0.853	-0.853	0.000	0.000	0.000	0.000
261	A	262	ASN	0	-0.023	-0.003	13.117	-0.194	-0.194	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.900	0.943	7.134	32.931	32.931	0.000	0.000	0.000	0.000
263	A	264	GLN	0	0.025	0.009	8.189	-2.497	-2.497	0.000	0.000	0.000	0.000
264	A	265	ARG	1	0.994	0.980	8.817	17.026	17.026	0.000	0.000	0.000	0.000
265	A	266	ILE	0	-0.051	0.015	7.117	-0.039	-0.039	0.000	0.000	0.000	0.000
267	A	268	GLN	0	-0.004	-0.013	5.661	0.024	0.024	0.000	0.000	0.000	0.000
268	A	269	ASN	0	-0.007	-0.017	8.335	1.243	1.243	0.000	0.000	0.000	0.000
269	A	270	ILE	0	0.048	0.039	4.965	2.113	2.113	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.894	-0.938	5.916	-32.607	-32.607	0.000	0.000	0.000	0.000
271	A	272	LEU	0	-0.027	-0.015	7.507	3.538	3.538	0.000	0.000	0.000	0.000
272	A	273	PHE	0	0.019	-0.014	9.069	2.229	2.229	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.855	-0.912	10.603	-23.980	-23.980	0.000	0.000	0.000	0.000
274	A	275	PHE	0	-0.052	-0.030	12.441	1.755	1.755	0.000	0.000	0.000	0.000
275	A	276	GLN	0	-0.033	-0.022	15.564	-0.787	-0.787	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.007	0.004	18.428	0.451	0.451	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.040	-0.030	21.383	0.306	0.306	0.000	0.000	0.000	0.000
278	A	279	PHE	0	0.047	0.004	25.018	-0.136	-0.136	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.869	-0.933	27.518	-9.550	-9.550	0.000	0.000	0.000	0.000
280	A	281	GLU	-1	-0.757	-0.831	23.538	-12.736	-12.736	0.000	0.000	0.000	0.000
281	A	282	VAL	0	0.008	0.002	23.417	-0.046	-0.046	0.000	0.000	0.000	0.000
282	A	283	ALA	0	0.020	0.012	25.902	0.137	0.137	0.000	0.000	0.000	0.000
283	A	284	ALA	0	0.001	-0.008	28.438	0.278	0.278	0.000	0.000	0.000	0.000
284	A	285	ILE	0	-0.025	-0.016	22.874	0.120	0.120	0.000	0.000	0.000	0.000
285	A	286	ASN	0	0.031	0.015	27.168	-0.359	-0.359	0.000	0.000	0.000	0.000
286	A	287	GLN	0	-0.054	-0.019	29.441	0.526	0.526	0.000	0.000	0.000	0.000
287	A	288	PHE	0	-0.059	-0.024	27.292	0.234	0.234	0.000	0.000	0.000	0.000
288	A	289	ASN	0	-0.007	0.006	30.960	-0.077	-0.077	0.000	0.000	0.000	0.000
289	A	290	LYS	1	0.867	0.919	31.976	9.108	9.108	0.000	0.000	0.000	0.000
290	A	291	ASN	0	-0.063	-0.014	32.740	0.035	0.035	0.000	0.000	0.000	0.000
291	A	292	HIS	0	0.030	0.021	32.349	0.110	0.110	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.943	0.979	30.044	9.524	9.524	0.000	0.000	0.000	0.000
293	A	294	VAL	0	-0.054	-0.042	25.407	0.092	0.092	0.000	0.000	0.000	0.000
294	A	295	ILE	0	-0.065	-0.033	26.228	0.004	0.004	0.000	0.000	0.000	0.000
295	A	296	ASP	-1	-0.849	-0.913	29.741	-8.614	-8.614	0.000	0.000	0.000	0.000
296	A	297	ILE	0	-0.016	-0.010	32.889	-0.137	-0.137	0.000	0.000	0.000	0.000
297	A	298	SER	0	-0.064	-0.043	35.568	0.274	0.274	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.887	-0.936	38.986	-7.791	-7.791	0.000	0.000	0.000	0.000
299	A	300	TRP	0	-0.075	-0.048	33.540	0.008	0.008	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.908	0.946	40.303	7.801	7.801	0.000	0.000	0.000	0.000
301	A	302	ASP	-1	-0.954	-0.972	41.968	-6.704	-6.704	0.000	0.000	0.000	0.000
302	A	303	TYR	0	-0.040	-0.029	40.456	0.165	0.165	0.000	0.000	0.000	0.000
303	A	304	PRO	0	-0.003	-0.015	42.447	-0.061	-0.061	0.000	0.000	0.000	0.000
304	A	305	ASN	0	-0.034	-0.028	39.025	-0.104	-0.104	0.000	0.000	0.000	0.000
305	A	306	TYR	0	0.006	0.002	37.945	-0.321	-0.321	0.000	0.000	0.000	0.000
306	A	307	PRO	0	-0.074	-0.028	34.419	0.140	0.140	0.000	0.000	0.000	0.000
307	A	308	ASN	-1	-0.852	-0.909	32.768	-8.468	-8.468	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)