FMO DATABASE

FMODB ID: YZM42

Calculation Name: 5D0Q-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D0Q

Chain ID: C

ChEMBL ID:

UniProt ID: P0A940

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3694361.470139
FMO2-HF: Nuclear repulsion	3573225.786788
FMO2-HF: Total energy	-121135.683351
FMO2-MP2: Total energy	-121487.9028

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(C:25:CYS)

Summations of interaction energy for fragment #1(C:25:CYS)

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.
-3.645	-0.197	0.746	-1.588	-2.606	-0.007

Interaction energy analysis for fragmet #1(C:25:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.026

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	C	27	SER	0	-0.006	0.001	2.656	-3.310	-0.191	0.744	-1.538	-2.325	-0.007
4	C	28	ASP	-1	-0.864	-0.921	4.535	-0.538	-0.354	-0.001	-0.023	-0.159	0.000
5	C	29	SER	0	-0.064	-0.030	6.553	0.262	0.262	0.000	0.000	0.000	0.000
6	C	30	ARG	1	1.008	1.008	7.960	-0.014	-0.014	0.000	0.000	0.000	0.000
7	C	31	TYR	0	0.005	-0.003	5.776	0.265	0.265	0.000	0.000	0.000	0.000
8	C	32	LYS	1	0.785	0.880	6.655	-0.150	-0.150	0.000	0.000	0.000	0.000
9	C	33	ARG	1	0.809	0.890	11.663	-0.108	-0.108	0.000	0.000	0.000	0.000
10	C	34	GLN	0	0.043	0.049	14.761	0.000	0.000	0.000	0.000	0.000	0.000
11	C	35	VAL	0	0.044	0.025	17.276	-0.015	-0.015	0.000	0.000	0.000	0.000
12	C	36	SER	0	-0.021	-0.016	18.179	-0.034	-0.034	0.000	0.000	0.000	0.000
13	C	37	GLY	0	0.006	0.002	19.647	0.017	0.017	0.000	0.000	0.000	0.000
14	C	38	ASP	-1	-0.906	-0.952	21.859	-0.115	-0.115	0.000	0.000	0.000	0.000
15	C	39	GLU	-1	-0.810	-0.927	23.254	-0.075	-0.075	0.000	0.000	0.000	0.000
16	C	40	ALA	0	0.030	0.019	25.851	0.010	0.010	0.000	0.000	0.000	0.000
17	C	41	TYR	0	-0.021	-0.016	25.572	0.011	0.011	0.000	0.000	0.000	0.000
18	C	42	LEU	0	-0.044	-0.027	26.805	0.008	0.008	0.000	0.000	0.000	0.000
19	C	43	GLU	-1	-0.952	-0.974	29.708	-0.055	-0.055	0.000	0.000	0.000	0.000
20	C	44	ALA	0	-0.083	-0.024	32.980	0.003	0.003	0.000	0.000	0.000	0.000
21	C	45	ALA	0	-0.005	-0.001	35.640	0.003	0.003	0.000	0.000	0.000	0.000
22	C	46	PRO	0	-0.003	0.001	39.255	0.001	0.001	0.000	0.000	0.000	0.000
23	C	47	LEU	0	0.005	-0.012	40.919	0.000	0.000	0.000	0.000	0.000	0.000
24	C	48	ALA	0	-0.023	0.006	43.322	0.002	0.002	0.000	0.000	0.000	0.000
25	C	49	GLU	-1	-0.942	-0.966	46.717	-0.011	-0.011	0.000	0.000	0.000	0.000
26	C	50	LEU	0	-0.049	-0.029	49.636	0.000	0.000	0.000	0.000	0.000	0.000
27	C	51	HIS	0	0.021	0.003	52.844	0.001	0.001	0.000	0.000	0.000	0.000
28	C	52	ALA	0	-0.007	0.002	56.100	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	53	PRO	0	0.015	0.007	59.104	0.000	0.000	0.000	0.000	0.000	0.000
30	C	54	ALA	0	0.000	-0.011	62.006	0.001	0.001	0.000	0.000	0.000	0.000
31	C	55	GLY	0	-0.009	0.000	65.492	0.000	0.000	0.000	0.000	0.000	0.000
32	C	56	MET	0	-0.035	-0.020	63.097	0.000	0.000	0.000	0.000	0.000	0.000
33	C	57	ILE	0	-0.006	0.012	60.401	0.000	0.000	0.000	0.000	0.000	0.000
34	C	58	LEU	0	0.042	0.013	55.630	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	59	PRO	0	-0.016	-0.021	56.128	0.001	0.001	0.000	0.000	0.000	0.000
36	C	60	VAL	0	0.019	0.019	52.826	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	61	THR	0	0.001	-0.011	49.600	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	62	SER	0	-0.091	-0.042	51.822	0.001	0.001	0.000	0.000	0.000	0.000
39	C	63	GLY	0	0.010	0.008	49.458	0.001	0.001	0.000	0.000	0.000	0.000
40	C	64	ASP	-1	-0.880	-0.938	44.908	-0.008	-0.008	0.000	0.000	0.000	0.000
41	C	65	TYR	0	-0.060	-0.040	41.525	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	66	ALA	0	0.034	0.036	43.474	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	67	ILE	0	-0.001	-0.015	39.150	0.001	0.001	0.000	0.000	0.000	0.000
44	C	68	PRO	0	-0.031	0.008	40.623	0.000	0.000	0.000	0.000	0.000	0.000
45	C	69	VAL	0	0.027	0.007	38.998	0.000	0.000	0.000	0.000	0.000	0.000
46	C	70	THR	0	0.024	-0.009	36.875	0.002	0.002	0.000	0.000	0.000	0.000
47	C	71	ASN	0	-0.024	-0.014	37.595	0.001	0.001	0.000	0.000	0.000	0.000
48	C	72	GLY	0	-0.031	0.040	34.143	0.000	0.000	0.000	0.000	0.000	0.000
49	C	73	SER	0	-0.021	-0.024	32.429	0.001	0.001	0.000	0.000	0.000	0.000
50	C	74	GLY	0	0.021	-0.014	29.615	0.006	0.006	0.000	0.000	0.000	0.000
51	C	75	ALA	0	-0.033	-0.010	24.539	-0.005	-0.005	0.000	0.000	0.000	0.000
52	C	76	VAL	0	0.036	0.011	26.439	-0.001	-0.001	0.000	0.000	0.000	0.000
53	C	77	GLY	0	0.024	0.021	24.558	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	78	LYS	1	0.792	0.874	18.090	0.165	0.165	0.000	0.000	0.000	0.000
55	C	79	ALA	0	-0.018	-0.004	19.875	0.009	0.009	0.000	0.000	0.000	0.000
56	C	80	LEU	0	-0.048	-0.015	21.009	0.020	0.020	0.000	0.000	0.000	0.000
57	C	81	ASP	-1	-0.751	-0.865	17.832	0.108	0.108	0.000	0.000	0.000	0.000
58	C	82	ILE	0	-0.040	-0.024	18.241	0.005	0.005	0.000	0.000	0.000	0.000
59	C	83	ARG	1	0.717	0.825	14.316	-0.224	-0.224	0.000	0.000	0.000	0.000
60	C	84	PRO	0	-0.006	0.000	17.086	-0.004	-0.004	0.000	0.000	0.000	0.000
61	C	85	PRO	0	-0.013	-0.012	20.122	0.027	0.027	0.000	0.000	0.000	0.000
62	C	86	ALA	0	0.006	0.016	20.922	0.002	0.002	0.000	0.000	0.000	0.000
63	C	87	GLN	0	0.037	0.016	22.356	-0.023	-0.023	0.000	0.000	0.000	0.000
64	C	88	PRO	0	-0.012	-0.011	24.651	0.015	0.015	0.000	0.000	0.000	0.000
65	C	89	LEU	0	-0.014	-0.005	22.079	-0.009	-0.009	0.000	0.000	0.000	0.000
66	C	90	ALA	0	0.005	-0.011	26.583	0.004	0.004	0.000	0.000	0.000	0.000
67	C	91	LEU	0	-0.028	-0.003	24.807	-0.005	-0.005	0.000	0.000	0.000	0.000
68	C	92	VAL	0	-0.022	0.000	28.832	-0.005	-0.005	0.000	0.000	0.000	0.000
69	C	93	SER	0	0.052	0.014	32.472	0.000	0.000	0.000	0.000	0.000	0.000
70	C	94	GLY	0	0.009	0.015	34.970	-0.003	-0.003	0.000	0.000	0.000	0.000
71	C	95	ALA	0	-0.012	0.002	33.025	-0.002	-0.002	0.000	0.000	0.000	0.000
72	C	96	ARG	1	0.894	0.933	33.977	-0.067	-0.067	0.000	0.000	0.000	0.000
73	C	97	THR	0	0.030	0.025	29.404	0.003	0.003	0.000	0.000	0.000	0.000
74	C	98	GLN	0	-0.031	-0.020	32.305	-0.006	-0.006	0.000	0.000	0.000	0.000
75	C	99	PHE	0	0.034	0.008	28.682	0.007	0.007	0.000	0.000	0.000	0.000
76	C	100	THR	0	0.001	-0.001	32.032	-0.008	-0.008	0.000	0.000	0.000	0.000
77	C	101	GLY	0	0.044	0.033	33.678	0.003	0.003	0.000	0.000	0.000	0.000
78	C	102	ASP	-1	-0.777	-0.871	30.338	0.105	0.105	0.000	0.000	0.000	0.000
79	C	103	THR	0	-0.042	-0.036	30.546	0.009	0.009	0.000	0.000	0.000	0.000
80	C	104	ALA	0	0.008	0.024	28.446	-0.004	-0.004	0.000	0.000	0.000	0.000
81	C	105	SER	0	-0.010	-0.035	30.569	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	106	LEU	0	0.006	0.014	30.172	-0.002	-0.002	0.000	0.000	0.000	0.000
83	C	107	LEU	0	-0.064	-0.025	33.196	-0.002	-0.002	0.000	0.000	0.000	0.000
84	C	108	VAL	0	0.049	0.008	34.451	0.001	0.001	0.000	0.000	0.000	0.000
85	C	109	GLU	-1	-0.941	-0.970	37.423	0.063	0.063	0.000	0.000	0.000	0.000
86	C	110	ASN	0	-0.033	-0.020	38.214	0.005	0.005	0.000	0.000	0.000	0.000
87	C	111	GLY	0	0.041	0.025	41.759	-0.002	-0.002	0.000	0.000	0.000	0.000
88	C	112	ARG	1	0.950	0.951	42.414	-0.074	-0.074	0.000	0.000	0.000	0.000
89	C	113	GLY	0	0.039	0.009	41.343	0.003	0.003	0.000	0.000	0.000	0.000
90	C	114	ASN	0	0.019	0.008	40.638	0.004	0.004	0.000	0.000	0.000	0.000
91	C	115	THR	0	-0.006	0.008	41.076	0.000	0.000	0.000	0.000	0.000	0.000
92	C	116	LEU	0	0.017	0.021	34.645	0.003	0.003	0.000	0.000	0.000	0.000
93	C	117	TRP	0	0.011	0.012	36.059	0.006	0.006	0.000	0.000	0.000	0.000
94	C	118	PRO	0	0.037	-0.003	35.606	0.007	0.007	0.000	0.000	0.000	0.000
95	C	119	GLN	0	0.001	0.011	34.006	0.000	0.000	0.000	0.000	0.000	0.000
96	C	120	VAL	0	0.031	0.013	30.782	0.010	0.010	0.000	0.000	0.000	0.000
97	C	121	VAL	0	-0.020	0.002	30.799	0.011	0.011	0.000	0.000	0.000	0.000
98	C	122	SER	0	-0.032	-0.012	31.439	0.008	0.008	0.000	0.000	0.000	0.000
99	C	123	VAL	0	0.000	0.010	26.377	0.010	0.010	0.000	0.000	0.000	0.000
100	C	124	LEU	0	-0.007	-0.016	26.512	0.016	0.016	0.000	0.000	0.000	0.000
101	C	125	GLN	0	-0.028	-0.026	26.993	0.003	0.003	0.000	0.000	0.000	0.000
102	C	126	ALA	0	-0.010	0.014	26.046	0.002	0.002	0.000	0.000	0.000	0.000
103	C	127	LYS	1	0.861	0.928	18.817	-0.326	-0.326	0.000	0.000	0.000	0.000
104	C	128	ASN	0	-0.064	-0.018	22.748	0.004	0.004	0.000	0.000	0.000	0.000
105	C	129	TYR	0	0.044	0.027	20.865	0.010	0.010	0.000	0.000	0.000	0.000
106	C	130	THR	0	0.043	0.019	25.395	-0.011	-0.011	0.000	0.000	0.000	0.000
107	C	131	ILE	0	-0.005	0.001	28.008	-0.001	-0.001	0.000	0.000	0.000	0.000
108	C	132	THR	0	0.005	-0.001	31.178	-0.004	-0.004	0.000	0.000	0.000	0.000
109	C	133	GLN	0	-0.007	0.005	33.483	-0.004	-0.004	0.000	0.000	0.000	0.000
110	C	134	ARG	1	0.837	0.879	35.113	-0.099	-0.099	0.000	0.000	0.000	0.000
111	C	135	ASP	-1	-0.809	-0.904	37.332	0.073	0.073	0.000	0.000	0.000	0.000
112	C	136	ASP	-1	-0.752	-0.864	39.985	0.095	0.095	0.000	0.000	0.000	0.000
113	C	137	ALA	0	-0.048	-0.009	41.363	-0.001	-0.001	0.000	0.000	0.000	0.000
114	C	138	GLY	0	0.019	0.009	42.842	-0.002	-0.002	0.000	0.000	0.000	0.000
115	C	139	GLN	0	-0.086	-0.051	39.672	0.000	0.000	0.000	0.000	0.000	0.000
116	C	140	THR	0	-0.028	-0.037	37.069	0.006	0.006	0.000	0.000	0.000	0.000
117	C	141	LEU	0	-0.030	-0.004	31.321	-0.002	-0.002	0.000	0.000	0.000	0.000
118	C	142	THR	0	-0.018	-0.016	32.961	0.002	0.002	0.000	0.000	0.000	0.000
119	C	143	THR	0	-0.005	-0.005	27.565	-0.002	-0.002	0.000	0.000	0.000	0.000
120	C	144	ASP	-1	-0.885	-0.951	27.428	0.155	0.155	0.000	0.000	0.000	0.000
121	C	145	TRP	0	-0.047	-0.043	23.838	0.009	0.009	0.000	0.000	0.000	0.000
122	C	146	VAL	0	-0.040	-0.006	20.834	0.008	0.008	0.000	0.000	0.000	0.000
123	C	147	GLN	0	0.022	0.009	16.040	-0.029	-0.029	0.000	0.000	0.000	0.000
124	C	148	TRP	0	-0.020	-0.011	16.125	0.034	0.034	0.000	0.000	0.000	0.000
125	C	149	ASN	0	-0.013	-0.020	9.554	0.082	0.082	0.000	0.000	0.000	0.000
126	C	150	ARG	1	0.817	0.876	11.382	-0.305	-0.305	0.000	0.000	0.000	0.000
127	C	151	LEU	0	0.082	0.035	4.825	-0.133	0.012	0.003	-0.027	-0.122	0.000
128	C	152	ASP	-1	-0.841	-0.885	7.879	0.253	0.253	0.000	0.000	0.000	0.000
129	C	153	GLU	-1	-0.792	-0.878	10.235	0.070	0.070	0.000	0.000	0.000	0.000
130	C	154	ASP	-1	-0.749	-0.863	9.921	0.247	0.247	0.000	0.000	0.000	0.000
131	C	155	GLU	-1	-0.894	-0.941	10.940	0.228	0.228	0.000	0.000	0.000	0.000
132	C	156	GLN	0	-0.008	-0.012	10.669	-0.074	-0.074	0.000	0.000	0.000	0.000
133	C	157	TYR	0	0.010	-0.009	15.040	-0.047	-0.047	0.000	0.000	0.000	0.000
134	C	158	ARG	1	0.852	0.916	18.514	-0.188	-0.188	0.000	0.000	0.000	0.000
135	C	159	GLY	0	0.015	0.004	21.530	-0.020	-0.020	0.000	0.000	0.000	0.000
136	C	160	ARG	1	0.885	0.955	24.129	-0.121	-0.121	0.000	0.000	0.000	0.000
137	C	161	TYR	0	0.025	-0.030	23.137	-0.001	-0.001	0.000	0.000	0.000	0.000
138	C	162	GLN	0	0.000	0.020	29.155	-0.005	-0.005	0.000	0.000	0.000	0.000
139	C	163	ILE	0	-0.015	-0.011	28.155	0.001	0.001	0.000	0.000	0.000	0.000
140	C	164	SER	0	-0.057	-0.022	32.617	-0.008	-0.008	0.000	0.000	0.000	0.000
141	C	165	VAL	0	0.040	0.027	35.658	0.002	0.002	0.000	0.000	0.000	0.000
142	C	166	LYS	1	0.897	0.947	37.852	-0.089	-0.089	0.000	0.000	0.000	0.000
143	C	167	PRO	0	-0.017	0.003	40.565	0.001	0.001	0.000	0.000	0.000	0.000
144	C	168	GLN	0	0.028	0.024	42.401	-0.001	-0.001	0.000	0.000	0.000	0.000
145	C	169	GLY	0	0.016	0.004	43.444	-0.003	-0.003	0.000	0.000	0.000	0.000
146	C	170	TYR	0	-0.042	-0.024	45.120	-0.001	-0.001	0.000	0.000	0.000	0.000
147	C	171	GLN	0	0.027	0.053	41.176	0.002	0.002	0.000	0.000	0.000	0.000
148	C	172	GLN	0	0.063	-0.013	38.710	0.001	0.001	0.000	0.000	0.000	0.000
149	C	173	ALA	0	0.014	0.011	37.020	0.002	0.002	0.000	0.000	0.000	0.000
150	C	174	VAL	0	0.012	0.017	31.457	-0.001	-0.001	0.000	0.000	0.000	0.000
151	C	175	THR	0	-0.023	-0.014	33.320	-0.001	-0.001	0.000	0.000	0.000	0.000
152	C	176	VAL	0	-0.006	-0.006	27.406	0.001	0.001	0.000	0.000	0.000	0.000
153	C	177	LYS	1	0.879	0.922	30.783	-0.098	-0.098	0.000	0.000	0.000	0.000
154	C	178	LEU	0	-0.011	-0.002	24.943	0.004	0.004	0.000	0.000	0.000	0.000
155	C	179	LEU	0	-0.016	0.000	29.003	-0.007	-0.007	0.000	0.000	0.000	0.000
156	C	180	ASN	0	-0.019	-0.017	28.683	-0.008	-0.008	0.000	0.000	0.000	0.000
157	C	181	LEU	0	0.067	0.043	22.252	0.013	0.013	0.000	0.000	0.000	0.000
158	C	182	GLU	-1	-0.901	-0.938	23.012	0.159	0.159	0.000	0.000	0.000	0.000
159	C	183	GLN	0	0.049	0.043	17.058	0.008	0.008	0.000	0.000	0.000	0.000
160	C	184	ALA	0	0.004	-0.001	17.504	-0.018	-0.018	0.000	0.000	0.000	0.000
161	C	185	GLY	0	0.001	0.004	19.596	-0.018	-0.018	0.000	0.000	0.000	0.000
162	C	186	LYS	1	0.882	0.936	19.740	-0.167	-0.167	0.000	0.000	0.000	0.000
163	C	187	PRO	0	-0.002	-0.006	24.003	0.010	0.010	0.000	0.000	0.000	0.000
164	C	188	VAL	0	-0.013	0.004	22.306	-0.011	-0.011	0.000	0.000	0.000	0.000
165	C	189	ALA	0	0.006	-0.012	25.596	0.002	0.002	0.000	0.000	0.000	0.000
166	C	190	ASP	-1	-0.833	-0.871	23.235	0.113	0.113	0.000	0.000	0.000	0.000
167	C	191	ALA	0	0.015	-0.002	26.246	0.009	0.009	0.000	0.000	0.000	0.000
168	C	192	ALA	0	0.053	0.022	22.729	0.008	0.008	0.000	0.000	0.000	0.000
169	C	193	SER	0	-0.023	-0.035	21.436	0.021	0.021	0.000	0.000	0.000	0.000
170	C	194	MET	0	0.039	0.019	22.389	0.021	0.021	0.000	0.000	0.000	0.000
171	C	195	GLN	0	-0.012	-0.003	25.166	-0.002	-0.002	0.000	0.000	0.000	0.000
172	C	196	ARG	1	0.833	0.920	17.564	-0.164	-0.164	0.000	0.000	0.000	0.000
173	C	197	TYR	0	0.028	-0.015	16.297	0.042	0.042	0.000	0.000	0.000	0.000
174	C	198	SER	0	-0.005	0.025	21.969	0.006	0.006	0.000	0.000	0.000	0.000
175	C	199	THR	0	-0.074	-0.047	22.766	-0.002	-0.002	0.000	0.000	0.000	0.000
176	C	200	GLU	-1	-0.879	-0.901	17.165	0.393	0.393	0.000	0.000	0.000	0.000
177	C	201	MET	0	-0.025	0.003	21.143	0.014	0.014	0.000	0.000	0.000	0.000
178	C	202	MET	0	-0.003	0.004	23.736	-0.005	-0.005	0.000	0.000	0.000	0.000
179	C	203	ASN	0	0.022	-0.005	21.231	-0.025	-0.025	0.000	0.000	0.000	0.000
180	C	204	VAL	0	-0.015	-0.001	20.338	0.009	0.009	0.000	0.000	0.000	0.000
181	C	205	ILE	0	-0.003	-0.003	22.718	-0.005	-0.005	0.000	0.000	0.000	0.000
182	C	206	SER	0	-0.008	-0.018	25.978	-0.012	-0.012	0.000	0.000	0.000	0.000
183	C	207	ALA	0	0.013	0.014	22.691	-0.009	-0.009	0.000	0.000	0.000	0.000
184	C	208	GLY	0	0.006	0.003	24.643	-0.004	-0.004	0.000	0.000	0.000	0.000
185	C	209	LEU	0	-0.028	-0.027	26.061	-0.010	-0.010	0.000	0.000	0.000	0.000
186	C	210	ASP	-1	-0.867	-0.930	26.525	0.145	0.145	0.000	0.000	0.000	0.000
187	C	211	LYS	1	0.840	0.926	23.931	-0.195	-0.195	0.000	0.000	0.000	0.000
188	C	212	SER	0	-0.049	-0.011	27.335	-0.010	-0.010	0.000	0.000	0.000	0.000
189	C	213	ALA	0	0.022	0.003	30.562	-0.008	-0.008	0.000	0.000	0.000	0.000
190	C	214	THR	0	-0.002	-0.021	28.592	-0.005	-0.005	0.000	0.000	0.000	0.000
191	C	215	ASP	-1	-0.839	-0.920	27.651	0.160	0.160	0.000	0.000	0.000	0.000
192	C	216	ALA	0	-0.025	-0.007	30.783	-0.007	-0.007	0.000	0.000	0.000	0.000
193	C	217	ALA	0	0.013	0.006	34.166	-0.007	-0.007	0.000	0.000	0.000	0.000
194	C	218	ASN	0	0.029	0.020	30.596	-0.013	-0.013	0.000	0.000	0.000	0.000
195	C	219	ALA	0	-0.011	-0.003	33.651	-0.005	-0.005	0.000	0.000	0.000	0.000
196	C	220	ALA	0	-0.019	-0.009	35.157	-0.005	-0.005	0.000	0.000	0.000	0.000
197	C	221	GLN	0	0.013	0.010	37.031	-0.004	-0.004	0.000	0.000	0.000	0.000
198	C	222	ASN	0	-0.054	-0.024	35.202	0.000	0.000	0.000	0.000	0.000	0.000
199	C	223	ARG	1	0.912	0.943	37.632	-0.080	-0.080	0.000	0.000	0.000	0.000
200	C	224	ALA	0	0.000	0.023	39.971	-0.003	-0.003	0.000	0.000	0.000	0.000
201	C	225	SER	0	-0.011	0.003	42.979	-0.001	-0.001	0.000	0.000	0.000	0.000
202	C	226	THR	0	-0.024	-0.022	45.620	-0.002	-0.002	0.000	0.000	0.000	0.000
203	C	227	THR	0	0.010	-0.010	47.017	0.000	0.000	0.000	0.000	0.000	0.000
204	C	228	MET	0	0.014	-0.017	44.886	0.001	0.001	0.000	0.000	0.000	0.000
205	C	229	ASP	-1	-0.894	-0.898	45.794	0.044	0.044	0.000	0.000	0.000	0.000
206	C	230	VAL	0	-0.018	-0.002	45.956	0.001	0.001	0.000	0.000	0.000	0.000
207	C	231	GLN	0	0.005	0.003	48.306	0.000	0.000	0.000	0.000	0.000	0.000
208	C	232	SER	0	0.000	-0.005	50.379	0.001	0.001	0.000	0.000	0.000	0.000
209	C	233	ALA	0	-0.047	-0.029	50.420	0.001	0.001	0.000	0.000	0.000	0.000
210	C	234	ALA	0	-0.006	-0.008	52.534	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	235	ASP	-1	-0.736	-0.878	49.170	0.027	0.027	0.000	0.000	0.000	0.000
212	C	236	ASP	-1	-0.931	-0.955	50.330	0.032	0.032	0.000	0.000	0.000	0.000
213	C	237	THR	0	-0.117	-0.076	50.997	-0.002	-0.002	0.000	0.000	0.000	0.000
214	C	238	GLY	0	-0.059	-0.023	53.732	-0.002	-0.002	0.000	0.000	0.000	0.000
215	C	239	LEU	0	-0.070	-0.016	51.094	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	240	PRO	0	0.007	0.024	52.726	0.001	0.001	0.000	0.000	0.000	0.000
217	C	241	MET	0	-0.034	-0.013	47.401	0.001	0.001	0.000	0.000	0.000	0.000
218	C	242	LEU	0	0.016	0.009	46.952	0.000	0.000	0.000	0.000	0.000	0.000
219	C	243	VAL	0	-0.001	-0.002	45.845	0.002	0.002	0.000	0.000	0.000	0.000
220	C	244	VAL	0	-0.001	0.000	42.516	-0.001	-0.001	0.000	0.000	0.000	0.000
221	C	245	ARG	1	0.811	0.880	43.131	-0.046	-0.046	0.000	0.000	0.000	0.000
222	C	246	GLY	0	0.028	0.002	39.427	0.002	0.002	0.000	0.000	0.000	0.000
223	C	247	PRO	0	0.029	0.013	35.704	-0.002	-0.002	0.000	0.000	0.000	0.000
224	C	248	PHE	0	0.054	0.039	32.987	0.003	0.003	0.000	0.000	0.000	0.000
225	C	249	ASN	0	-0.003	-0.002	30.462	0.003	0.003	0.000	0.000	0.000	0.000
226	C	250	VAL	0	0.008	0.001	32.261	0.002	0.002	0.000	0.000	0.000	0.000
227	C	251	VAL	0	0.049	0.033	33.943	0.000	0.000	0.000	0.000	0.000	0.000
228	C	252	TRP	0	0.008	0.012	30.374	-0.002	-0.002	0.000	0.000	0.000	0.000
229	C	253	GLN	0	-0.045	-0.038	28.535	0.000	0.000	0.000	0.000	0.000	0.000
230	C	254	ARG	1	0.829	0.888	31.828	-0.088	-0.088	0.000	0.000	0.000	0.000
231	C	255	LEU	0	0.023	0.025	35.017	-0.004	-0.004	0.000	0.000	0.000	0.000
232	C	256	PRO	0	0.059	0.018	32.444	-0.004	-0.004	0.000	0.000	0.000	0.000
233	C	257	ALA	0	-0.014	0.003	34.599	-0.004	-0.004	0.000	0.000	0.000	0.000
234	C	258	ALA	0	-0.016	-0.004	36.366	-0.004	-0.004	0.000	0.000	0.000	0.000
235	C	259	LEU	0	-0.007	-0.008	37.991	-0.003	-0.003	0.000	0.000	0.000	0.000
236	C	260	GLU	-1	-0.894	-0.934	38.307	0.037	0.037	0.000	0.000	0.000	0.000
237	C	261	LYS	1	0.847	0.909	39.213	-0.050	-0.050	0.000	0.000	0.000	0.000
238	C	262	VAL	0	0.003	0.007	42.823	-0.002	-0.002	0.000	0.000	0.000	0.000
239	C	263	GLY	0	0.062	0.051	43.454	-0.002	-0.002	0.000	0.000	0.000	0.000
240	C	264	MET	0	-0.066	-0.036	41.786	-0.003	-0.003	0.000	0.000	0.000	0.000
241	C	265	LYS	1	0.921	0.965	35.048	-0.025	-0.025	0.000	0.000	0.000	0.000
242	C	266	VAL	0	0.049	0.007	34.082	-0.002	-0.002	0.000	0.000	0.000	0.000
243	C	267	THR	0	-0.075	-0.037	34.846	0.001	0.001	0.000	0.000	0.000	0.000
244	C	268	ASP	-1	-0.859	-0.919	33.156	0.037	0.037	0.000	0.000	0.000	0.000
245	C	269	SER	0	0.014	-0.005	29.751	0.004	0.004	0.000	0.000	0.000	0.000
246	C	270	THR	0	0.017	0.009	30.433	0.003	0.003	0.000	0.000	0.000	0.000
247	C	271	ARG	1	0.902	0.947	28.319	-0.112	-0.112	0.000	0.000	0.000	0.000
248	C	272	SER	0	-0.008	-0.020	29.488	-0.002	-0.002	0.000	0.000	0.000	0.000
249	C	273	GLN	0	0.008	0.005	31.378	-0.004	-0.004	0.000	0.000	0.000	0.000
250	C	274	GLY	0	0.026	0.020	34.037	-0.003	-0.003	0.000	0.000	0.000	0.000
251	C	275	ASN	0	-0.023	0.002	35.329	-0.004	-0.004	0.000	0.000	0.000	0.000
252	C	276	MET	0	-0.028	-0.008	33.710	0.002	0.002	0.000	0.000	0.000	0.000
253	C	277	ALA	0	0.014	0.015	36.728	-0.003	-0.003	0.000	0.000	0.000	0.000
254	C	278	VAL	0	-0.020	-0.020	37.922	0.003	0.003	0.000	0.000	0.000	0.000
255	C	279	THR	0	-0.016	-0.025	40.446	-0.002	-0.002	0.000	0.000	0.000	0.000
256	C	280	TYR	0	-0.041	-0.012	42.438	0.001	0.001	0.000	0.000	0.000	0.000
257	C	281	LYS	1	0.908	0.926	45.141	-0.015	-0.015	0.000	0.000	0.000	0.000
258	C	282	PRO	0	0.000	0.005	47.481	0.001	0.001	0.000	0.000	0.000	0.000
259	C	283	LEU	0	0.000	0.017	45.947	-0.001	-0.001	0.000	0.000	0.000	0.000
260	C	284	SER	0	-0.047	-0.047	50.053	-0.001	-0.001	0.000	0.000	0.000	0.000
261	C	285	ASP	-1	-0.912	-0.972	53.322	0.017	0.017	0.000	0.000	0.000	0.000
262	C	286	SER	0	-0.086	-0.047	53.510	0.000	0.000	0.000	0.000	0.000	0.000
263	C	287	ASP	-1	-0.847	-0.899	49.538	0.022	0.022	0.000	0.000	0.000	0.000
264	C	288	TRP	0	-0.029	0.001	49.507	0.003	0.003	0.000	0.000	0.000	0.000
265	C	289	GLN	0	-0.019	-0.033	52.322	0.002	0.002	0.000	0.000	0.000	0.000
266	C	290	GLU	-1	-0.889	-0.943	49.773	0.027	0.027	0.000	0.000	0.000	0.000
267	C	291	LEU	0	-0.085	-0.027	46.659	0.002	0.002	0.000	0.000	0.000	0.000
268	C	292	GLY	0	-0.002	-0.001	49.892	0.001	0.001	0.000	0.000	0.000	0.000
269	C	293	ALA	0	-0.059	-0.022	52.268	0.000	0.000	0.000	0.000	0.000	0.000
270	C	294	SER	0	-0.009	-0.011	54.125	-0.001	-0.001	0.000	0.000	0.000	0.000
271	C	295	ASP	-1	-0.812	-0.916	54.050	0.020	0.020	0.000	0.000	0.000	0.000
272	C	296	PRO	0	-0.049	-0.014	51.295	0.000	0.000	0.000	0.000	0.000	0.000
273	C	297	GLY	0	0.011	0.020	54.624	-0.001	-0.001	0.000	0.000	0.000	0.000
274	C	298	LEU	0	-0.060	-0.035	50.639	-0.001	-0.001	0.000	0.000	0.000	0.000
275	C	299	ALA	0	0.005	0.004	52.465	0.000	0.000	0.000	0.000	0.000	0.000
276	C	300	SER	0	0.006	0.017	48.836	0.000	0.000	0.000	0.000	0.000	0.000
277	C	301	GLY	0	-0.012	-0.009	47.096	-0.002	-0.002	0.000	0.000	0.000	0.000
278	C	302	ASP	-1	-0.864	-0.916	42.325	0.015	0.015	0.000	0.000	0.000	0.000
279	C	303	TYR	0	-0.042	-0.018	44.167	-0.001	-0.001	0.000	0.000	0.000	0.000
280	C	304	LYS	1	0.847	0.918	40.072	-0.029	-0.029	0.000	0.000	0.000	0.000
281	C	305	LEU	0	-0.007	-0.004	39.313	0.000	0.000	0.000	0.000	0.000	0.000
282	C	306	GLN	0	0.002	0.005	38.809	-0.001	-0.001	0.000	0.000	0.000	0.000
283	C	307	VAL	0	-0.024	-0.024	37.332	0.000	0.000	0.000	0.000	0.000	0.000
284	C	308	GLY	0	0.021	0.009	39.290	0.000	0.000	0.000	0.000	0.000	0.000
285	C	309	ASP	-1	-0.918	-0.973	37.657	0.072	0.072	0.000	0.000	0.000	0.000
286	C	310	LEU	0	-0.012	0.005	39.639	-0.003	-0.003	0.000	0.000	0.000	0.000
287	C	311	ASP	-1	-0.868	-0.929	40.092	0.063	0.063	0.000	0.000	0.000	0.000
288	C	312	ASN	0	-0.080	-0.058	39.757	0.006	0.006	0.000	0.000	0.000	0.000
289	C	313	ARG	1	0.881	0.949	41.796	-0.050	-0.050	0.000	0.000	0.000	0.000
290	C	314	SER	0	0.062	0.024	39.497	0.003	0.003	0.000	0.000	0.000	0.000
291	C	315	SER	0	-0.005	0.000	41.809	-0.002	-0.002	0.000	0.000	0.000	0.000
292	C	316	LEU	0	0.008	-0.003	40.178	0.003	0.003	0.000	0.000	0.000	0.000
293	C	317	GLN	0	-0.014	-0.001	43.549	-0.002	-0.002	0.000	0.000	0.000	0.000
294	C	318	PHE	0	0.049	0.013	42.872	0.001	0.001	0.000	0.000	0.000	0.000
295	C	319	ILE	0	-0.056	-0.023	44.366	-0.001	-0.001	0.000	0.000	0.000	0.000
296	C	320	ASP	-1	-0.811	-0.922	46.930	0.013	0.013	0.000	0.000	0.000	0.000
297	C	321	PRO	0	0.004	0.016	46.902	0.000	0.000	0.000	0.000	0.000	0.000
298	C	322	LYS	1	0.804	0.903	47.644	-0.009	-0.009	0.000	0.000	0.000	0.000
299	C	323	GLY	0	0.011	-0.002	48.318	-0.001	-0.001	0.000	0.000	0.000	0.000
300	C	324	HIS	0	-0.007	-0.010	49.239	0.000	0.000	0.000	0.000	0.000	0.000
301	C	325	THR	0	0.024	0.021	49.062	0.000	0.000	0.000	0.000	0.000	0.000
302	C	326	LEU	0	-0.010	0.001	50.126	-0.001	-0.001	0.000	0.000	0.000	0.000
303	C	327	THR	0	0.025	0.016	53.078	0.000	0.000	0.000	0.000	0.000	0.000
304	C	328	GLN	0	-0.003	-0.048	55.093	0.000	0.000	0.000	0.000	0.000	0.000
305	C	329	SER	0	-0.027	-0.001	56.639	0.001	0.001	0.000	0.000	0.000	0.000
306	C	330	GLN	0	0.107	0.033	53.718	0.001	0.001	0.000	0.000	0.000	0.000
307	C	331	ASN	0	-0.041	-0.013	50.935	0.002	0.002	0.000	0.000	0.000	0.000
308	C	332	ASP	-1	-0.779	-0.884	52.428	0.028	0.028	0.000	0.000	0.000	0.000
309	C	333	ALA	0	-0.030	-0.003	54.719	0.001	0.001	0.000	0.000	0.000	0.000
310	C	334	LEU	0	-0.006	-0.004	49.032	0.001	0.001	0.000	0.000	0.000	0.000
311	C	335	VAL	0	0.009	0.008	49.784	0.002	0.002	0.000	0.000	0.000	0.000
312	C	336	ALA	0	0.004	0.003	50.368	0.002	0.002	0.000	0.000	0.000	0.000
313	C	337	VAL	0	0.062	0.030	48.030	0.001	0.001	0.000	0.000	0.000	0.000
314	C	338	PHE	0	0.027	0.005	43.180	0.002	0.002	0.000	0.000	0.000	0.000
315	C	339	GLN	0	-0.053	-0.021	45.941	0.003	0.003	0.000	0.000	0.000	0.000
316	C	340	ALA	0	0.016	0.024	48.124	0.001	0.001	0.000	0.000	0.000	0.000
317	C	341	ALA	0	-0.011	0.001	43.426	0.001	0.001	0.000	0.000	0.000	0.000
318	C	342	PHE	0	-0.111	-0.056	39.276	0.004	0.004	0.000	0.000	0.000	0.000
319	C	343	SER	0	0.021	0.021	43.874	0.001	0.001	0.000	0.000	0.000	0.000
320	C	344	LYS	1	0.909	0.959	41.321	-0.055	-0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:25:CYS)