FMO DATABASE

FMODB ID: JQ299

Calculation Name: 1GGP-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GGP

Chain ID: B

ChEMBL ID:

UniProt ID: Q7SIF1

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptAll
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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2929612.948463
FMO2-HF: Nuclear repulsion	2834111.032847
FMO2-HF: Total energy	-95501.915616
FMO2-MP2: Total energy	-95774.291316

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:11:CYS)

Summations of interaction energy for fragment #1(B:11: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.
-0.515	1.675	-0.018	-1.096	-1.075	0

Interaction energy analysis for fragmet #1(B:11:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.003

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].
3	B	13	ALA	0	-0.012	-0.016	3.870	-2.279	-0.193	-0.017	-1.086	-0.982
4	B	14	ALA	0	0.010	0.019	4.712	1.695	1.799	-0.001	-0.010	-0.093
5	B	15	THR	0	0.014	0.014	6.370	-0.338	-0.338	0.000	0.000	0.000
6	B	16	VAL	0	-0.030	0.000	9.898	0.018	0.018	0.000	0.000	0.000
7	B	17	ARG	1	0.914	0.964	12.423	0.007	0.007	0.000	0.000	0.000
8	B	18	ILE	0	0.010	-0.002	14.599	-0.030	-0.030	0.000	0.000	0.000
9	B	19	ALA	0	0.031	0.022	17.535	0.015	0.015	0.000	0.000	0.000
10	B	20	GLY	0	0.064	0.028	20.723	-0.017	-0.017	0.000	0.000	0.000
11	B	21	ARG	1	0.876	0.944	23.538	0.066	0.066	0.000	0.000	0.000
12	B	22	ASP	-1	-0.856	-0.900	27.404	-0.046	-0.046	0.000	0.000	0.000
13	B	23	GLY	0	0.027	0.027	25.556	0.006	0.006	0.000	0.000	0.000
14	B	24	PHE	0	-0.068	-0.030	25.977	0.008	0.008	0.000	0.000	0.000
15	B	25	CYS	0	-0.018	-0.006	21.657	-0.009	-0.009	0.000	0.000	0.000
16	B	26	ALA	0	0.007	0.006	19.967	0.002	0.002	0.000	0.000	0.000
17	B	27	ASP	-1	-0.840	-0.915	21.009	-0.018	-0.018	0.000	0.000	0.000
18	B	28	VAL	0	0.028	0.011	21.149	-0.008	-0.008	0.000	0.000	0.000
19	B	29	ASN	0	-0.036	-0.026	23.990	0.012	0.012	0.000	0.000	0.000
20	B	30	GLY	0	-0.022	0.016	27.831	0.002	0.002	0.000	0.000	0.000
21	B	31	GLU	-1	-0.881	-0.961	25.199	0.006	0.006	0.000	0.000	0.000
22	B	32	GLY	0	-0.013	0.017	25.752	-0.007	-0.007	0.000	0.000	0.000
23	B	33	GLN	0	-0.049	-0.055	25.004	-0.002	-0.002	0.000	0.000	0.000
24	B	35	ASN	0	-0.038	-0.023	25.301	-0.008	-0.008	0.000	0.000	0.000
25	B	36	GLY	0	0.031	0.017	26.264	0.003	0.003	0.000	0.000	0.000
26	B	37	ALA	0	-0.021	0.005	26.312	0.000	0.000	0.000	0.000	0.000
27	B	38	ALA	0	0.054	0.028	25.878	-0.006	-0.006	0.000	0.000	0.000
28	B	39	ILE	0	-0.032	-0.011	22.137	0.005	0.005	0.000	0.000	0.000
29	B	40	ILE	0	-0.006	0.008	25.233	-0.001	-0.001	0.000	0.000	0.000
30	B	41	LEU	0	0.010	0.014	25.192	-0.003	-0.003	0.000	0.000	0.000
31	B	42	LYS	1	0.898	0.945	26.032	0.026	0.026	0.000	0.000	0.000
32	B	43	LYN	0	0.009	0.007	26.042	-0.001	-0.001	0.000	0.000	0.000
33	B	45	ALA	0	-0.020	-0.010	23.571	0.004	0.004	0.000	0.000	0.000
34	B	48	GLU	-1	-0.859	-0.920	19.509	0.037	0.037	0.000	0.000	0.000
35	B	49	ASN	0	-0.040	-0.019	21.538	0.014	0.014	0.000	0.000	0.000
36	B	50	ASP	-1	-0.856	-0.941	19.640	0.053	0.053	0.000	0.000	0.000
37	B	51	ASN	0	-0.021	-0.026	19.383	0.003	0.003	0.000	0.000	0.000
38	B	52	GLN	0	-0.051	-0.032	20.196	-0.013	-0.013	0.000	0.000	0.000
39	B	53	LEU	0	-0.032	-0.002	15.344	-0.004	-0.004	0.000	0.000	0.000
40	B	54	TRP	0	-0.027	-0.024	14.294	-0.021	-0.021	0.000	0.000	0.000
41	B	55	THR	0	-0.076	-0.049	9.123	0.007	0.007	0.000	0.000	0.000
42	B	56	LEU	0	0.053	0.031	7.862	-0.087	-0.087	0.000	0.000	0.000
43	B	57	LYS	1	0.831	0.884	6.686	0.603	0.603	0.000	0.000	0.000
44	B	58	ARG	1	0.872	0.915	5.559	1.169	1.169	0.000	0.000	0.000
45	B	59	GLU	-1	-0.799	-0.860	7.214	-0.602	-0.602	0.000	0.000	0.000
46	B	60	ALA	0	0.071	0.038	10.171	0.128	0.128	0.000	0.000	0.000
47	B	61	THR	0	-0.043	-0.024	11.960	0.106	0.106	0.000	0.000	0.000
48	B	62	ILE	0	0.018	0.020	12.525	0.015	0.015	0.000	0.000	0.000
49	B	63	ARG	1	0.905	0.948	13.217	0.211	0.211	0.000	0.000	0.000
50	B	64	SER	0	0.055	0.028	14.557	0.014	0.014	0.000	0.000	0.000
51	B	65	ASN	0	0.045	0.048	16.834	0.028	0.028	0.000	0.000	0.000
52	B	66	GLY	0	-0.037	-0.020	17.304	-0.004	-0.004	0.000	0.000	0.000
53	B	67	GLY	0	-0.021	-0.020	17.562	-0.022	-0.022	0.000	0.000	0.000
54	B	68	CYS	0	-0.131	-0.092	16.963	-0.012	-0.012	0.000	0.000	0.000
55	B	69	LEU	0	0.045	0.028	17.323	0.019	0.019	0.000	0.000	0.000
56	B	70	THR	0	-0.045	-0.020	19.086	-0.020	-0.020	0.000	0.000	0.000
57	B	71	THR	0	0.007	-0.004	21.871	0.012	0.012	0.000	0.000	0.000
58	B	72	ALA	0	-0.009	0.012	24.537	0.002	0.002	0.000	0.000	0.000
59	B	73	ALA	0	0.004	-0.026	27.699	-0.001	-0.001	0.000	0.000	0.000
60	B	74	ALA	0	-0.037	-0.021	31.045	0.002	0.002	0.000	0.000	0.000
61	B	76	GLU	-1	-0.984	-0.987	34.179	-0.049	-0.049	0.000	0.000	0.000
62	B	77	GLN	0	-0.013	0.010	32.728	-0.006	-0.006	0.000	0.000	0.000
63	B	78	ALA	0	0.051	0.009	28.717	-0.001	-0.001	0.000	0.000	0.000
64	B	79	LYN	0	-0.055	-0.016	27.864	0.002	0.002	0.000	0.000	0.000
65	B	80	ALA	0	0.026	0.026	23.001	-0.007	-0.007	0.000	0.000	0.000
66	B	81	GLY	0	0.031	0.006	23.842	0.012	0.012	0.000	0.000	0.000
67	B	82	ILE	0	-0.027	0.008	20.568	-0.014	-0.014	0.000	0.000	0.000
68	B	83	TYR	0	-0.016	-0.018	21.703	0.012	0.012	0.000	0.000	0.000
69	B	84	ASP	-1	-0.841	-0.924	21.304	-0.075	-0.075	0.000	0.000	0.000
70	B	86	THR	0	-0.047	-0.025	19.782	-0.025	-0.025	0.000	0.000	0.000
71	B	87	GLN	0	-0.029	-0.001	22.321	0.004	0.004	0.000	0.000	0.000
72	B	88	ALA	0	-0.009	0.014	22.198	0.006	0.006	0.000	0.000	0.000
73	B	89	THR	0	-0.047	-0.049	22.780	-0.017	-0.017	0.000	0.000	0.000
74	B	90	ALA	0	0.034	-0.004	19.134	-0.005	-0.005	0.000	0.000	0.000
75	B	91	GLU	-1	-0.886	-0.912	19.713	-0.171	-0.171	0.000	0.000	0.000
76	B	92	LEU	0	0.029	0.023	21.723	-0.006	-0.006	0.000	0.000	0.000
77	B	93	SER	0	-0.008	-0.006	18.256	0.015	0.015	0.000	0.000	0.000
78	B	94	ALA	0	-0.032	-0.003	15.782	-0.025	-0.025	0.000	0.000	0.000
79	B	95	TRP	0	-0.051	-0.049	15.082	0.044	0.044	0.000	0.000	0.000
80	B	96	GLU	-1	-0.942	-0.972	14.105	-0.434	-0.434	0.000	0.000	0.000
81	B	97	ILE	0	-0.021	-0.023	12.145	0.047	0.047	0.000	0.000	0.000
82	B	98	ALA	0	0.039	0.030	14.767	-0.038	-0.038	0.000	0.000	0.000
83	B	99	ASP	-1	-0.836	-0.913	16.097	-0.253	-0.253	0.000	0.000	0.000
84	B	100	ASN	0	0.052	0.014	18.015	0.010	0.010	0.000	0.000	0.000
85	B	101	GLY	0	-0.018	-0.005	19.701	0.020	0.020	0.000	0.000	0.000
86	B	102	THR	0	-0.006	0.007	20.624	0.014	0.014	0.000	0.000	0.000
87	B	103	ILE	0	-0.016	0.004	16.938	-0.023	-0.023	0.000	0.000	0.000
88	B	104	ILE	0	0.006	0.006	18.502	0.027	0.027	0.000	0.000	0.000
89	B	105	ASN	0	0.045	0.027	18.678	-0.009	-0.009	0.000	0.000	0.000
90	B	106	PRO	0	0.014	-0.007	17.986	0.022	0.022	0.000	0.000	0.000
91	B	107	ALA	0	-0.034	-0.006	21.219	0.012	0.012	0.000	0.000	0.000
92	B	108	SER	0	-0.025	-0.035	23.493	0.017	0.017	0.000	0.000	0.000
93	B	109	SER	0	-0.039	-0.022	24.324	0.011	0.011	0.000	0.000	0.000
94	B	110	LEU	0	-0.056	-0.009	25.247	0.008	0.008	0.000	0.000	0.000
95	B	111	VAL	0	-0.027	-0.022	22.904	-0.018	-0.018	0.000	0.000	0.000
96	B	112	LEU	0	0.012	0.011	19.353	0.014	0.014	0.000	0.000	0.000
97	B	113	SER	0	-0.044	-0.043	23.493	0.002	0.002	0.000	0.000	0.000
98	B	114	SER	0	0.028	0.011	26.828	0.005	0.005	0.000	0.000	0.000
99	B	115	GLY	0	0.029	0.017	28.849	0.002	0.002	0.000	0.000	0.000
100	B	116	ALA	0	-0.014	-0.015	32.594	0.002	0.002	0.000	0.000	0.000
101	B	117	ALA	0	0.061	0.028	31.304	-0.002	-0.002	0.000	0.000	0.000
102	B	118	ASN	0	-0.002	-0.010	31.743	0.005	0.005	0.000	0.000	0.000
103	B	119	SER	0	0.030	0.017	30.883	-0.002	-0.002	0.000	0.000	0.000
104	B	120	LEU	0	-0.087	-0.053	30.537	0.003	0.003	0.000	0.000	0.000
105	B	121	LEU	0	-0.036	0.008	30.142	0.000	0.000	0.000	0.000	0.000
106	B	122	ASP	-1	-0.840	-0.935	29.458	-0.052	-0.052	0.000	0.000	0.000
107	B	123	LEU	0	-0.074	-0.031	23.258	-0.002	-0.002	0.000	0.000	0.000
108	B	124	GLY	0	0.035	0.015	26.921	-0.003	-0.003	0.000	0.000	0.000
109	B	125	VAL	0	-0.007	-0.009	24.245	-0.007	-0.007	0.000	0.000	0.000
110	B	126	GLN	0	0.007	0.021	27.040	0.005	0.005	0.000	0.000	0.000
111	B	127	THR	0	0.092	0.041	27.552	-0.008	-0.008	0.000	0.000	0.000
112	B	128	ASN	0	-0.006	-0.004	25.427	-0.001	-0.001	0.000	0.000	0.000
113	B	129	SER	0	-0.047	-0.025	27.611	0.005	0.005	0.000	0.000	0.000
114	B	130	TYR	0	0.050	0.021	25.146	0.002	0.002	0.000	0.000	0.000
115	B	131	ALA	0	0.022	0.014	28.296	0.002	0.002	0.000	0.000	0.000
116	B	132	SER	0	0.001	0.008	27.602	-0.007	-0.007	0.000	0.000	0.000
117	B	133	ALA	0	-0.004	-0.012	27.409	-0.002	-0.002	0.000	0.000	0.000
118	B	134	GLN	0	-0.025	-0.016	25.718	-0.003	-0.003	0.000	0.000	0.000
119	B	135	GLY	0	-0.001	0.024	23.464	-0.012	-0.012	0.000	0.000	0.000
120	B	136	TRP	0	-0.029	-0.032	19.596	0.014	0.014	0.000	0.000	0.000
121	B	137	ARG	1	0.800	0.871	17.752	0.067	0.067	0.000	0.000	0.000
122	B	138	THR	0	0.011	0.008	12.990	0.011	0.011	0.000	0.000	0.000
123	B	139	GLY	0	0.013	-0.005	13.128	-0.036	-0.036	0.000	0.000	0.000
124	B	140	ASN	0	-0.019	-0.023	14.166	0.008	0.008	0.000	0.000	0.000
125	B	141	GLU	-1	-0.788	-0.844	15.949	-0.027	-0.027	0.000	0.000	0.000
126	B	142	THR	0	-0.005	-0.001	18.641	-0.015	-0.015	0.000	0.000	0.000
127	B	143	SER	0	-0.030	-0.036	21.112	0.001	0.001	0.000	0.000	0.000
128	B	144	ALA	0	-0.015	-0.008	23.884	-0.009	-0.009	0.000	0.000	0.000
129	B	145	SER	0	0.008	0.005	23.551	0.005	0.005	0.000	0.000	0.000
130	B	146	VAL	0	-0.002	-0.004	25.671	-0.003	-0.003	0.000	0.000	0.000
131	B	147	THR	0	-0.063	-0.024	26.447	0.000	0.000	0.000	0.000	0.000
132	B	148	GLN	0	0.040	0.017	29.670	0.003	0.003	0.000	0.000	0.000
133	B	149	ILE	0	0.004	0.002	30.211	-0.001	-0.001	0.000	0.000	0.000
134	B	150	SER	0	-0.035	-0.018	32.053	0.005	0.005	0.000	0.000	0.000
135	B	151	GLY	0	0.070	0.029	32.834	-0.005	-0.005	0.000	0.000	0.000
136	B	152	SER	0	0.010	-0.007	35.178	0.003	0.003	0.000	0.000	0.000
137	B	153	ALA	0	-0.046	-0.029	37.995	0.001	0.001	0.000	0.000	0.000
138	B	154	GLN	0	-0.024	-0.006	35.147	0.001	0.001	0.000	0.000	0.000
139	B	155	LEU	0	-0.021	0.008	38.260	0.002	0.002	0.000	0.000	0.000
140	B	156	CYS	0	-0.001	0.009	36.817	-0.003	-0.003	0.000	0.000	0.000
141	B	157	MET	0	0.013	0.010	35.063	0.001	0.001	0.000	0.000	0.000
142	B	158	GLN	0	0.011	-0.001	37.484	0.002	0.002	0.000	0.000	0.000
143	B	159	ALA	0	0.015	0.005	40.043	-0.001	-0.001	0.000	0.000	0.000
144	B	604	GLY	0	-0.015	-0.008	41.406	0.002	0.002	0.000	0.000	0.000
145	B	160	ASN	0	-0.057	-0.057	44.929	-0.001	-0.001	0.000	0.000	0.000
146	B	161	GLY	0	0.018	0.017	46.498	0.000	0.000	0.000	0.000	0.000
147	B	162	PRO	0	-0.030	-0.036	41.460	-0.001	-0.001	0.000	0.000	0.000
148	B	605	ALA	0	0.068	0.055	42.651	-0.001	-0.001	0.000	0.000	0.000
149	B	163	ASN	0	-0.009	-0.013	43.143	-0.002	-0.002	0.000	0.000	0.000
150	B	164	LEU	0	0.017	0.012	37.456	0.001	0.001	0.000	0.000	0.000
151	B	165	TRP	0	-0.033	0.004	41.556	-0.001	-0.001	0.000	0.000	0.000
152	B	166	MET	0	0.028	0.034	38.393	0.000	0.000	0.000	0.000	0.000
153	B	167	SER	0	-0.064	-0.047	41.135	0.002	0.002	0.000	0.000	0.000
154	B	168	GLU	-1	-0.909	-0.950	41.421	-0.015	-0.015	0.000	0.000	0.000
155	B	170	ARG	1	0.919	0.948	40.277	0.012	0.012	0.000	0.000	0.000
156	B	171	ALA	0	-0.011	-0.004	37.716	0.002	0.002	0.000	0.000	0.000
157	B	172	GLY	0	0.038	0.018	38.490	0.002	0.002	0.000	0.000	0.000
158	B	173	LYS	1	0.746	0.862	39.222	0.018	0.018	0.000	0.000	0.000
159	B	174	ALA	0	0.106	0.056	38.143	-0.001	-0.001	0.000	0.000	0.000
160	B	175	GLU	-1	-0.855	-0.903	38.111	-0.020	-0.020	0.000	0.000	0.000
161	B	176	GLN	0	-0.043	-0.032	37.885	-0.001	-0.001	0.000	0.000	0.000
162	B	177	GLN	0	-0.083	-0.043	34.328	0.000	0.000	0.000	0.000	0.000
163	B	178	TRP	0	-0.013	-0.023	31.751	0.000	0.000	0.000	0.000	0.000
164	B	179	ALA	0	0.021	0.011	29.619	-0.001	-0.001	0.000	0.000	0.000
165	B	180	LEU	0	-0.004	0.004	25.073	-0.002	-0.002	0.000	0.000	0.000
166	B	181	LEU	0	0.020	-0.001	25.570	0.001	0.001	0.000	0.000	0.000
167	B	182	THR	0	-0.045	-0.041	21.206	-0.006	-0.006	0.000	0.000	0.000
168	B	183	ASP	-1	-0.820	-0.860	22.327	-0.081	-0.081	0.000	0.000	0.000
169	B	184	LYS	1	0.867	0.943	19.197	0.153	0.153	0.000	0.000	0.000
170	B	185	SER	0	0.041	0.007	25.024	0.004	0.004	0.000	0.000	0.000
171	B	186	ILE	0	-0.011	-0.008	28.208	0.001	0.001	0.000	0.000	0.000
172	B	187	ARG	1	0.784	0.852	30.489	0.051	0.051	0.000	0.000	0.000
173	B	188	SER	0	0.024	-0.003	32.941	0.000	0.000	0.000	0.000	0.000
174	B	189	GLU	-1	-0.862	-0.917	34.275	-0.021	-0.021	0.000	0.000	0.000
175	B	190	THR	0	-0.013	-0.020	35.439	0.001	0.001	0.000	0.000	0.000
176	B	191	ASN	0	-0.074	-0.049	37.927	0.000	0.000	0.000	0.000	0.000
177	B	192	SER	0	0.040	0.023	33.361	-0.001	-0.001	0.000	0.000	0.000
178	B	193	ASP	-1	-0.856	-0.904	34.741	-0.030	-0.030	0.000	0.000	0.000
179	B	194	ASN	0	-0.044	-0.015	37.375	-0.003	-0.003	0.000	0.000	0.000
180	B	195	CYS	0	0.001	0.009	33.377	-0.002	-0.002	0.000	0.000	0.000
181	B	196	LEU	0	0.024	0.030	33.017	0.002	0.002	0.000	0.000	0.000
182	B	197	THR	0	-0.057	-0.012	34.235	-0.004	-0.004	0.000	0.000	0.000
183	B	198	SER	0	0.035	0.009	34.920	0.002	0.002	0.000	0.000	0.000
184	B	199	ALA	0	-0.026	-0.022	37.560	0.003	0.003	0.000	0.000	0.000
185	B	200	ALA	0	-0.025	-0.016	39.863	-0.002	-0.002	0.000	0.000	0.000
186	B	201	ASP	-1	-0.805	-0.894	38.287	-0.054	-0.054	0.000	0.000	0.000
187	B	202	ALA	0	-0.017	0.008	40.331	0.001	0.001	0.000	0.000	0.000
188	B	203	GLY	0	-0.045	-0.046	42.853	0.002	0.002	0.000	0.000	0.000
189	B	204	PRO	0	-0.028	-0.018	41.950	0.001	0.001	0.000	0.000	0.000
190	B	205	LYS	1	0.958	1.011	43.551	0.035	0.035	0.000	0.000	0.000
191	B	206	THR	0	-0.057	-0.061	42.639	0.003	0.003	0.000	0.000	0.000
192	B	207	ILE	0	-0.028	0.021	35.720	-0.001	-0.001	0.000	0.000	0.000
193	B	208	LEU	0	-0.025	-0.009	39.294	0.003	0.003	0.000	0.000	0.000
194	B	209	LEU	0	-0.018	0.005	38.046	-0.002	-0.002	0.000	0.000	0.000
195	B	210	ALA	0	-0.002	-0.002	38.696	0.002	0.002	0.000	0.000	0.000
196	B	211	LEU	0	0.047	0.010	38.263	-0.001	-0.001	0.000	0.000	0.000
197	B	214	SER	0	-0.005	-0.006	35.152	-0.002	-0.002	0.000	0.000	0.000
198	B	215	GLY	0	0.039	0.018	32.404	-0.001	-0.001	0.000	0.000	0.000
199	B	216	PRO	0	-0.024	-0.015	32.008	-0.005	-0.005	0.000	0.000	0.000
200	B	217	ALA	0	0.035	0.013	30.994	-0.002	-0.002	0.000	0.000	0.000
201	B	218	SER	0	0.007	0.009	31.700	-0.002	-0.002	0.000	0.000	0.000
202	B	219	GLN	0	-0.009	-0.030	32.719	0.002	0.002	0.000	0.000	0.000
203	B	220	ARG	1	0.759	0.882	23.617	0.121	0.121	0.000	0.000	0.000
204	B	221	TRP	0	-0.026	-0.027	27.496	0.001	0.001	0.000	0.000	0.000
205	B	222	VAL	0	-0.034	-0.015	21.528	-0.004	-0.004	0.000	0.000	0.000
206	B	223	PHE	0	-0.011	-0.012	23.677	0.009	0.009	0.000	0.000	0.000
207	B	224	ASP	-1	-0.827	-0.916	22.377	-0.143	-0.143	0.000	0.000	0.000
208	B	225	ASP	-1	-0.961	-0.992	20.157	-0.120	-0.120	0.000	0.000	0.000
209	B	226	ASP	-1	-0.904	-0.917	22.210	-0.079	-0.079	0.000	0.000	0.000
210	B	227	GLY	0	-0.007	0.000	25.411	0.010	0.010	0.000	0.000	0.000
211	B	228	SER	0	-0.048	-0.042	27.124	0.008	0.008	0.000	0.000	0.000
212	B	229	ILE	0	-0.048	-0.035	27.020	-0.006	-0.006	0.000	0.000	0.000
213	B	230	LEU	0	0.059	0.055	25.271	0.006	0.006	0.000	0.000	0.000
214	B	231	SER	0	-0.014	-0.039	27.671	-0.004	-0.004	0.000	0.000	0.000
215	B	232	LEU	0	-0.001	-0.019	25.088	0.001	0.001	0.000	0.000	0.000
216	B	233	TYR	0	-0.061	-0.038	27.713	0.000	0.000	0.000	0.000	0.000
217	B	234	ASP	-1	-0.881	-0.949	30.692	-0.069	-0.069	0.000	0.000	0.000
218	B	235	ASP	-1	-0.900	-0.946	28.186	-0.103	-0.103	0.000	0.000	0.000
219	B	236	LYS	1	0.743	0.888	30.784	0.069	0.069	0.000	0.000	0.000
220	B	237	GLN	0	0.069	0.033	27.903	-0.003	-0.003	0.000	0.000	0.000
221	B	238	MET	0	-0.041	-0.020	32.045	0.006	0.006	0.000	0.000	0.000
222	B	239	ASP	-1	-0.739	-0.856	34.046	-0.045	-0.045	0.000	0.000	0.000
223	B	240	SER	0	-0.043	-0.047	37.045	0.002	0.002	0.000	0.000	0.000
224	B	241	GLU	-1	-0.831	-0.892	40.755	-0.030	-0.030	0.000	0.000	0.000
225	B	242	GLY	0	0.006	0.004	43.457	0.001	0.001	0.000	0.000	0.000
226	B	243	ALA	0	0.007	-0.005	43.732	0.000	0.000	0.000	0.000	0.000
227	B	244	ALA	0	-0.019	0.012	45.014	0.001	0.001	0.000	0.000	0.000
228	B	245	ALA	0	0.012	-0.004	42.614	0.000	0.000	0.000	0.000	0.000
229	B	246	ALA	0	0.024	0.000	44.299	0.001	0.001	0.000	0.000	0.000
230	B	247	ALA	0	-0.062	-0.028	46.881	0.001	0.001	0.000	0.000	0.000
231	B	248	LYS	1	0.795	0.872	46.561	0.028	0.028	0.000	0.000	0.000
232	B	249	GLN	0	-0.006	-0.003	43.629	0.002	0.002	0.000	0.000	0.000
233	B	250	ILE	0	0.020	0.029	37.252	0.001	0.001	0.000	0.000	0.000
234	B	251	ILE	0	-0.061	-0.040	39.276	0.001	0.001	0.000	0.000	0.000
235	B	252	LEU	0	0.036	0.022	34.282	-0.001	-0.001	0.000	0.000	0.000
236	B	253	TRP	0	-0.035	-0.029	36.102	0.003	0.003	0.000	0.000	0.000
237	B	254	TRP	0	0.029	0.028	34.298	-0.003	-0.003	0.000	0.000	0.000
238	B	255	ASN	0	0.029	0.007	29.374	0.001	0.001	0.000	0.000	0.000
239	B	256	ALA	0	-0.044	-0.008	33.436	0.000	0.000	0.000	0.000	0.000
240	B	257	ALA	0	-0.042	-0.012	33.412	0.003	0.003	0.000	0.000	0.000
241	B	258	GLU	-1	-0.849	-0.924	34.516	-0.045	-0.045	0.000	0.000	0.000
242	B	259	PRO	0	-0.017	-0.029	35.404	-0.002	-0.002	0.000	0.000	0.000
243	B	260	ASN	0	-0.047	-0.021	35.917	0.002	0.002	0.000	0.000	0.000
244	B	261	GLN	0	0.003	0.006	32.485	-0.004	-0.004	0.000	0.000	0.000
245	B	262	ILE	0	-0.052	-0.010	30.132	-0.004	-0.004	0.000	0.000	0.000
246	B	263	TRP	0	-0.029	-0.047	30.153	0.008	0.008	0.000	0.000	0.000
247	B	264	LEU	0	-0.019	-0.010	26.576	-0.004	-0.004	0.000	0.000	0.000
248	B	265	ALA	0	0.022	0.014	26.055	0.005	0.005	0.000	0.000	0.000
249	B	266	LEU	0	-0.003	0.010	26.861	-0.001	-0.001	0.000	0.000	0.000
250	B	267	PHE	0	-0.034	-0.015	23.398	0.008	0.008	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:11:CYS)