FMO DATABASE

FMODB ID: LZ4M9

Calculation Name: 4G56-B-Xray372

Preferred Name:

Target Type:

Ligand Name: s-adenosyl-l-homocysteine

ligand 3-letter code: SAH

PDB ID: 4G56

Chain ID: B

ChEMBL ID:

UniProt ID: Q6NUA1

Base Structure: X-ray

Registration Date: 2023-09-19

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	295
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4158108.593668
FMO2-HF: Nuclear repulsion	4045359.864233
FMO2-HF: Total energy	-112748.729435
FMO2-MP2: Total energy	-113077.634617

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:16:CYS)

Summations of interaction energy for fragment #1(B:16: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.
-19.641	-15.155	8.279	-6.402	-6.362	-0.053

Interaction energy analysis for fragmet #1(B:16:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.029

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	B	18	GLU	-1	-0.800	-0.858	2.153	-12.819	-10.668	4.648	-3.620	-3.179	-0.030
4	B	19	VAL	0	0.000	-0.008	4.227	0.550	0.703	-0.001	0.001	-0.153	0.000
5	B	20	GLN	0	0.033	0.025	5.937	0.267	0.267	0.000	0.000	0.000	0.000
6	B	21	ILE	0	0.003	0.002	8.495	-0.087	-0.087	0.000	0.000	0.000	0.000
7	B	22	GLY	0	0.013	0.025	10.254	0.279	0.279	0.000	0.000	0.000	0.000
8	B	23	ALA	0	0.023	0.003	13.450	0.172	0.172	0.000	0.000	0.000	0.000
9	B	24	VAL	0	0.002	0.002	14.243	-0.159	-0.159	0.000	0.000	0.000	0.000
10	B	25	ARG	1	0.825	0.892	16.675	0.757	0.757	0.000	0.000	0.000	0.000
11	B	26	TYR	0	0.009	-0.008	19.384	-0.035	-0.035	0.000	0.000	0.000	0.000
12	B	27	ARG	1	0.714	0.847	21.182	0.465	0.465	0.000	0.000	0.000	0.000
13	B	28	ARG	1	0.923	0.922	23.069	0.377	0.377	0.000	0.000	0.000	0.000
14	B	29	ASP	-1	-0.772	-0.850	23.073	-0.399	-0.399	0.000	0.000	0.000	0.000
15	B	30	GLY	0	0.017	0.010	23.426	0.024	0.024	0.000	0.000	0.000	0.000
16	B	31	ALA	0	-0.065	-0.024	18.797	-0.028	-0.028	0.000	0.000	0.000	0.000
17	B	32	LEU	0	0.011	0.005	14.297	0.027	0.027	0.000	0.000	0.000	0.000
18	B	33	LEU	0	-0.033	-0.008	14.966	-0.084	-0.084	0.000	0.000	0.000	0.000
19	B	34	LEU	0	0.010	-0.012	9.946	0.067	0.067	0.000	0.000	0.000	0.000
20	B	35	ALA	0	0.032	0.015	11.697	-0.056	-0.056	0.000	0.000	0.000	0.000
21	B	36	ALA	0	-0.012	0.007	7.354	0.081	0.081	0.000	0.000	0.000	0.000
22	B	37	SER	0	0.065	0.029	8.972	-0.014	-0.014	0.000	0.000	0.000	0.000
23	B	38	SER	0	-0.073	-0.032	7.527	-0.080	-0.080	0.000	0.000	0.000	0.000
24	B	39	LEU	0	0.060	0.012	8.926	0.207	0.207	0.000	0.000	0.000	0.000
25	B	40	SER	0	-0.002	-0.002	10.853	0.136	0.136	0.000	0.000	0.000	0.000
26	B	41	SER	0	-0.034	-0.019	9.075	0.236	0.236	0.000	0.000	0.000	0.000
27	B	42	ARG	1	0.957	0.973	11.285	-0.465	-0.465	0.000	0.000	0.000	0.000
28	B	43	THR	0	-0.025	-0.022	10.173	0.066	0.066	0.000	0.000	0.000	0.000
29	B	44	TRP	0	-0.031	0.014	10.576	-0.123	-0.123	0.000	0.000	0.000	0.000
30	B	45	GLY	0	0.072	0.042	10.459	0.068	0.068	0.000	0.000	0.000	0.000
31	B	46	GLY	0	0.062	0.016	9.107	-0.080	-0.080	0.000	0.000	0.000	0.000
32	B	47	SER	0	-0.032	-0.020	7.013	0.151	0.151	0.000	0.000	0.000	0.000
33	B	48	ILE	0	0.007	0.012	9.662	0.156	0.156	0.000	0.000	0.000	0.000
34	B	49	TRP	0	-0.001	-0.024	4.668	0.047	0.148	-0.001	-0.020	-0.079	0.000
35	B	50	VAL	0	-0.014	-0.013	11.051	0.184	0.184	0.000	0.000	0.000	0.000
36	B	51	PHE	0	0.027	0.031	8.822	0.026	0.026	0.000	0.000	0.000	0.000
37	B	52	LYS	1	0.855	0.912	14.577	0.429	0.429	0.000	0.000	0.000	0.000
38	B	53	ASP	-1	-0.855	-0.933	16.688	-0.352	-0.352	0.000	0.000	0.000	0.000
39	B	54	PRO	0	-0.036	0.001	15.394	-0.075	-0.075	0.000	0.000	0.000	0.000
40	B	55	GLU	-1	-0.912	-0.949	15.254	-0.377	-0.377	0.000	0.000	0.000	0.000
41	B	56	GLY	0	0.001	0.002	11.956	-0.053	-0.053	0.000	0.000	0.000	0.000
42	B	57	ALA	0	-0.060	-0.042	10.161	0.081	0.081	0.000	0.000	0.000	0.000
43	B	58	PRO	0	-0.032	-0.003	5.006	-0.136	-0.136	0.000	0.000	0.000	0.000
44	B	59	ASN	0	0.067	0.027	5.147	-0.760	-0.728	-0.001	-0.001	-0.030	0.000
45	B	60	GLU	-1	-0.744	-0.879	2.173	-8.910	-7.070	3.633	-2.719	-2.754	-0.023
46	B	61	SER	0	-0.076	-0.049	5.489	0.952	0.952	0.000	0.000	0.000	0.000
47	B	62	LEU	0	-0.042	-0.014	7.210	0.275	0.275	0.000	0.000	0.000	0.000
48	B	63	CYS	0	-0.091	-0.012	8.173	-0.011	-0.011	0.000	0.000	0.000	0.000
49	B	64	THR	0	-0.043	-0.045	10.435	0.206	0.206	0.000	0.000	0.000	0.000
50	B	65	ALA	0	-0.050	-0.039	12.203	0.140	0.140	0.000	0.000	0.000	0.000
51	B	66	GLY	0	0.051	0.014	8.784	-0.174	-0.174	0.000	0.000	0.000	0.000
52	B	67	VAL	0	-0.084	-0.028	9.373	0.297	0.297	0.000	0.000	0.000	0.000
53	B	68	GLN	0	-0.021	-0.028	5.479	0.107	0.107	0.000	0.000	0.000	0.000
54	B	69	THR	0	-0.037	-0.030	9.231	0.219	0.219	0.000	0.000	0.000	0.000
55	B	70	GLU	-1	-0.851	-0.884	12.175	-0.424	-0.424	0.000	0.000	0.000	0.000
56	B	71	ALA	0	-0.013	-0.002	14.588	0.082	0.082	0.000	0.000	0.000	0.000
57	B	72	GLY	0	0.019	0.032	12.401	-0.181	-0.181	0.000	0.000	0.000	0.000
58	B	73	VAL	0	-0.012	-0.010	12.917	0.114	0.114	0.000	0.000	0.000	0.000
59	B	74	THR	0	-0.022	-0.025	14.243	-0.083	-0.083	0.000	0.000	0.000	0.000
60	B	75	ASP	-1	-0.755	-0.870	16.986	-0.596	-0.596	0.000	0.000	0.000	0.000
61	B	76	VAL	0	-0.020	-0.018	15.829	-0.026	-0.026	0.000	0.000	0.000	0.000
62	B	77	ALA	0	0.007	0.015	18.859	0.035	0.035	0.000	0.000	0.000	0.000
63	B	78	TRP	0	-0.009	-0.009	18.495	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	79	VAL	0	0.015	0.014	22.960	0.031	0.031	0.000	0.000	0.000	0.000
65	B	80	SER	0	0.016	0.000	25.544	0.003	0.003	0.000	0.000	0.000	0.000
66	B	81	GLU	-1	-0.819	-0.905	24.821	-0.362	-0.362	0.000	0.000	0.000	0.000
67	B	82	LYS	1	0.896	0.948	18.895	0.414	0.414	0.000	0.000	0.000	0.000
68	B	83	GLY	0	0.027	0.028	21.725	-0.021	-0.021	0.000	0.000	0.000	0.000
69	B	84	ILE	0	0.002	-0.005	17.026	-0.008	-0.008	0.000	0.000	0.000	0.000
70	B	85	LEU	0	0.027	0.009	20.216	0.001	0.001	0.000	0.000	0.000	0.000
71	B	86	VAL	0	-0.011	-0.006	16.373	-0.061	-0.061	0.000	0.000	0.000	0.000
72	B	87	ALA	0	0.022	0.022	19.002	0.079	0.079	0.000	0.000	0.000	0.000
73	B	88	SER	0	0.039	0.010	17.347	-0.101	-0.101	0.000	0.000	0.000	0.000
74	B	89	ASP	-1	-0.852	-0.951	15.715	-0.617	-0.617	0.000	0.000	0.000	0.000
75	B	90	SER	0	-0.087	-0.074	18.755	0.057	0.057	0.000	0.000	0.000	0.000
76	B	91	GLY	0	0.035	0.032	21.020	0.044	0.044	0.000	0.000	0.000	0.000
77	B	92	ALA	0	-0.064	-0.036	20.657	0.025	0.025	0.000	0.000	0.000	0.000
78	B	93	VAL	0	0.020	0.015	21.755	-0.047	-0.047	0.000	0.000	0.000	0.000
79	B	94	GLU	-1	-0.847	-0.932	16.952	-0.681	-0.681	0.000	0.000	0.000	0.000
80	B	95	LEU	0	-0.038	-0.007	21.017	-0.019	-0.019	0.000	0.000	0.000	0.000
81	B	96	TRP	0	-0.037	-0.051	14.507	0.053	0.053	0.000	0.000	0.000	0.000
82	B	105	LEU	0	-0.003	-0.002	12.713	0.062	0.062	0.000	0.000	0.000	0.000
83	B	106	VAL	0	-0.021	-0.014	16.031	0.022	0.022	0.000	0.000	0.000	0.000
84	B	107	ASN	0	0.006	0.020	17.817	0.074	0.074	0.000	0.000	0.000	0.000
85	B	108	LYS	1	0.820	0.907	19.417	0.384	0.384	0.000	0.000	0.000	0.000
86	B	109	PHE	0	0.024	0.004	22.424	0.047	0.047	0.000	0.000	0.000	0.000
87	B	110	ALA	0	0.068	0.050	20.646	-0.049	-0.049	0.000	0.000	0.000	0.000
88	B	111	LYS	1	0.749	0.860	22.641	0.279	0.279	0.000	0.000	0.000	0.000
89	B	112	TYR	0	-0.030	-0.033	20.728	0.000	0.000	0.000	0.000	0.000	0.000
90	B	113	GLU	-1	-0.758	-0.874	25.964	-0.218	-0.218	0.000	0.000	0.000	0.000
91	B	114	HIS	0	-0.100	-0.054	25.993	0.006	0.006	0.000	0.000	0.000	0.000
92	B	115	ASP	-1	-0.927	-0.961	27.006	-0.209	-0.209	0.000	0.000	0.000	0.000
93	B	116	ASP	-1	-0.830	-0.902	24.887	-0.262	-0.262	0.000	0.000	0.000	0.000
94	B	117	ILE	0	0.010	0.001	20.115	-0.006	-0.006	0.000	0.000	0.000	0.000
95	B	118	VAL	0	-0.037	-0.001	21.787	0.026	0.026	0.000	0.000	0.000	0.000
96	B	119	LYS	1	0.852	0.928	21.187	0.279	0.279	0.000	0.000	0.000	0.000
97	B	120	THR	0	-0.014	0.024	22.057	-0.013	-0.013	0.000	0.000	0.000	0.000
98	B	121	LEU	0	-0.054	-0.037	21.192	0.036	0.036	0.000	0.000	0.000	0.000
99	B	122	SER	0	0.013	0.031	24.429	-0.012	-0.012	0.000	0.000	0.000	0.000
100	B	123	VAL	0	-0.015	-0.014	25.925	0.015	0.015	0.000	0.000	0.000	0.000
101	B	124	PHE	0	0.007	0.012	28.702	0.003	0.003	0.000	0.000	0.000	0.000
102	B	125	SER	0	0.001	-0.014	31.667	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	126	ASP	-1	-0.781	-0.863	33.295	-0.236	-0.236	0.000	0.000	0.000	0.000
104	B	127	GLY	0	-0.045	-0.017	30.204	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	128	THR	0	-0.071	-0.059	30.253	-0.008	-0.008	0.000	0.000	0.000	0.000
106	B	129	GLN	0	-0.008	-0.008	32.257	0.003	0.003	0.000	0.000	0.000	0.000
107	B	130	ALA	0	-0.010	-0.012	27.918	-0.017	-0.017	0.000	0.000	0.000	0.000
108	B	131	VAL	0	-0.023	-0.009	29.361	0.023	0.023	0.000	0.000	0.000	0.000
109	B	132	SER	0	0.018	0.007	25.961	-0.025	-0.025	0.000	0.000	0.000	0.000
110	B	133	GLY	0	0.008	0.003	26.600	0.034	0.034	0.000	0.000	0.000	0.000
111	B	134	GLY	0	0.030	0.016	25.698	-0.038	-0.038	0.000	0.000	0.000	0.000
112	B	135	LYS	1	0.869	0.932	24.177	0.290	0.290	0.000	0.000	0.000	0.000
113	B	136	ASP	-1	-0.762	-0.843	27.031	-0.239	-0.239	0.000	0.000	0.000	0.000
114	B	137	PHE	0	-0.046	-0.019	29.890	0.020	0.020	0.000	0.000	0.000	0.000
115	B	138	SER	0	-0.108	-0.058	31.042	0.010	0.010	0.000	0.000	0.000	0.000
116	B	139	VAL	0	0.041	0.005	30.604	-0.019	-0.019	0.000	0.000	0.000	0.000
117	B	140	LYS	1	0.801	0.913	29.454	0.261	0.261	0.000	0.000	0.000	0.000
118	B	141	VAL	0	0.011	0.004	31.248	-0.015	-0.015	0.000	0.000	0.000	0.000
119	B	142	TRP	0	0.001	-0.009	27.721	0.018	0.018	0.000	0.000	0.000	0.000
120	B	143	ASP	-1	-0.788	-0.867	32.066	-0.203	-0.203	0.000	0.000	0.000	0.000
121	B	144	LEU	0	-0.014	-0.025	27.075	-0.006	-0.006	0.000	0.000	0.000	0.000
122	B	145	SER	0	-0.065	-0.061	29.527	-0.005	-0.005	0.000	0.000	0.000	0.000
123	B	146	GLN	0	-0.078	-0.043	32.128	0.012	0.012	0.000	0.000	0.000	0.000
124	B	147	LYS	1	0.823	0.924	26.734	0.250	0.250	0.000	0.000	0.000	0.000
125	B	148	ALA	0	0.025	0.011	29.707	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	149	VAL	0	0.020	0.022	31.789	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	150	LEU	0	-0.033	-0.013	33.039	0.016	0.016	0.000	0.000	0.000	0.000
128	B	151	LYS	1	0.850	0.917	35.958	0.175	0.175	0.000	0.000	0.000	0.000
129	B	152	SER	0	0.054	0.027	34.605	-0.019	-0.019	0.000	0.000	0.000	0.000
130	B	153	TYR	0	-0.033	-0.021	35.317	0.016	0.016	0.000	0.000	0.000	0.000
131	B	154	ASN	0	0.047	0.016	35.357	-0.015	-0.015	0.000	0.000	0.000	0.000
132	B	155	ALA	0	-0.010	-0.006	37.033	0.009	0.009	0.000	0.000	0.000	0.000
133	B	156	HIS	0	-0.006	0.017	33.734	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	157	SER	0	-0.067	-0.039	36.035	0.006	0.006	0.000	0.000	0.000	0.000
135	B	158	SER	0	0.020	0.008	32.599	0.008	0.008	0.000	0.000	0.000	0.000
136	B	159	GLU	-1	-0.847	-0.916	26.025	-0.289	-0.289	0.000	0.000	0.000	0.000
137	B	160	VAL	0	-0.061	-0.019	28.631	0.004	0.004	0.000	0.000	0.000	0.000
138	B	161	ASN	0	-0.066	-0.069	26.153	-0.037	-0.037	0.000	0.000	0.000	0.000
139	B	162	CYS	0	-0.032	-0.007	25.383	-0.028	-0.028	0.000	0.000	0.000	0.000
140	B	163	VAL	0	0.011	-0.006	27.345	0.035	0.035	0.000	0.000	0.000	0.000
141	B	164	ALA	0	0.009	0.005	28.210	-0.022	-0.022	0.000	0.000	0.000	0.000
142	B	165	ALA	0	0.017	0.011	30.526	0.025	0.025	0.000	0.000	0.000	0.000
143	B	166	CYS	0	-0.039	-0.006	32.529	0.000	0.000	0.000	0.000	0.000	0.000
144	B	167	PRO	0	0.018	0.004	34.466	0.000	0.000	0.000	0.000	0.000	0.000
145	B	168	GLY	0	0.003	-0.007	35.757	0.012	0.012	0.000	0.000	0.000	0.000
146	B	169	LYS	1	0.852	0.918	37.752	0.178	0.178	0.000	0.000	0.000	0.000
147	B	170	ASP	-1	-0.853	-0.923	37.244	-0.193	-0.193	0.000	0.000	0.000	0.000
148	B	171	THR	0	-0.076	-0.045	37.871	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	172	ILE	0	-0.029	-0.017	38.464	0.004	0.004	0.000	0.000	0.000	0.000
150	B	173	PHE	0	0.002	0.003	33.562	-0.009	-0.009	0.000	0.000	0.000	0.000
151	B	174	LEU	0	0.017	0.013	33.429	0.016	0.016	0.000	0.000	0.000	0.000
152	B	175	SER	0	-0.022	-0.026	31.919	-0.013	-0.013	0.000	0.000	0.000	0.000
153	B	176	CYS	0	-0.008	0.006	30.353	0.013	0.013	0.000	0.000	0.000	0.000
154	B	177	GLY	0	0.075	0.030	30.266	-0.020	-0.020	0.000	0.000	0.000	0.000
155	B	178	GLU	-1	-0.794	-0.869	28.710	-0.231	-0.231	0.000	0.000	0.000	0.000
156	B	179	ASP	-1	-0.798	-0.894	31.654	-0.170	-0.170	0.000	0.000	0.000	0.000
157	B	180	GLY	0	0.021	0.019	34.679	0.011	0.011	0.000	0.000	0.000	0.000
158	B	181	ARG	1	0.769	0.874	36.114	0.157	0.157	0.000	0.000	0.000	0.000
159	B	182	ILE	0	0.087	0.036	34.745	-0.014	-0.014	0.000	0.000	0.000	0.000
160	B	183	LEU	0	-0.090	-0.042	36.133	0.016	0.016	0.000	0.000	0.000	0.000
161	B	184	LEU	0	0.052	0.032	36.735	-0.012	-0.012	0.000	0.000	0.000	0.000
162	B	185	TRP	0	-0.050	-0.046	35.651	0.016	0.016	0.000	0.000	0.000	0.000
163	B	186	ASP	-1	-0.727	-0.866	39.471	-0.150	-0.150	0.000	0.000	0.000	0.000
164	B	187	THR	0	-0.086	-0.035	38.375	0.010	0.010	0.000	0.000	0.000	0.000
165	B	188	ARG	1	0.888	0.936	41.685	0.146	0.146	0.000	0.000	0.000	0.000
166	B	189	LYS	1	0.842	0.941	43.518	0.148	0.148	0.000	0.000	0.000	0.000
167	B	190	PRO	0	0.015	0.002	45.632	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	191	LYS	1	0.917	0.943	45.161	0.109	0.109	0.000	0.000	0.000	0.000
169	B	192	PRO	0	0.019	0.018	40.851	0.000	0.000	0.000	0.000	0.000	0.000
170	B	193	ALA	0	0.066	0.051	39.736	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	194	THR	0	-0.065	-0.043	41.133	0.011	0.011	0.000	0.000	0.000	0.000
172	B	195	ARG	1	0.822	0.886	40.991	0.121	0.121	0.000	0.000	0.000	0.000
173	B	196	ILE	0	-0.013	-0.003	39.948	0.007	0.007	0.000	0.000	0.000	0.000
174	B	197	ASP	-1	-0.798	-0.848	41.189	-0.128	-0.128	0.000	0.000	0.000	0.000
175	B	198	PHE	0	0.019	-0.024	37.036	0.000	0.000	0.000	0.000	0.000	0.000
176	B	199	CYS	0	-0.066	-0.018	43.033	0.000	0.000	0.000	0.000	0.000	0.000
177	B	200	ALA	0	0.042	0.021	40.934	-0.005	-0.005	0.000	0.000	0.000	0.000
178	B	201	SER	0	-0.010	0.007	38.850	-0.004	-0.004	0.000	0.000	0.000	0.000
179	B	202	ASP	-1	-0.934	-0.975	39.331	-0.126	-0.126	0.000	0.000	0.000	0.000
180	B	203	THR	0	-0.054	-0.023	34.616	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	204	ILE	0	0.001	0.000	30.703	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	205	PRO	0	-0.031	-0.001	31.836	-0.011	-0.011	0.000	0.000	0.000	0.000
183	B	206	THR	0	-0.009	-0.035	26.416	0.000	0.000	0.000	0.000	0.000	0.000
184	B	207	SER	0	-0.024	-0.033	26.018	-0.041	-0.041	0.000	0.000	0.000	0.000
185	B	208	VAL	0	-0.020	-0.023	28.191	0.025	0.025	0.000	0.000	0.000	0.000
186	B	209	THR	0	-0.010	-0.007	29.109	-0.016	-0.016	0.000	0.000	0.000	0.000
187	B	210	TRP	0	0.025	-0.009	31.149	0.024	0.024	0.000	0.000	0.000	0.000
188	B	211	HIS	0	0.029	0.006	33.450	-0.005	-0.005	0.000	0.000	0.000	0.000
189	B	212	PRO	0	-0.043	-0.013	33.063	0.009	0.009	0.000	0.000	0.000	0.000
190	B	213	GLU	-1	-0.906	-0.956	35.979	-0.197	-0.197	0.000	0.000	0.000	0.000
191	B	214	LYS	1	0.858	0.933	39.211	0.167	0.167	0.000	0.000	0.000	0.000
192	B	215	ASP	-1	-0.820	-0.909	40.403	-0.159	-0.159	0.000	0.000	0.000	0.000
193	B	216	ASP	-1	-0.959	-0.981	41.645	-0.143	-0.143	0.000	0.000	0.000	0.000
194	B	217	THR	0	-0.027	-0.009	38.837	0.007	0.007	0.000	0.000	0.000	0.000
195	B	218	PHE	0	-0.045	-0.020	34.874	-0.008	-0.008	0.000	0.000	0.000	0.000
196	B	219	ALA	0	0.043	0.031	33.149	0.012	0.012	0.000	0.000	0.000	0.000
197	B	220	CYS	0	-0.018	-0.025	31.737	-0.010	-0.010	0.000	0.000	0.000	0.000
198	B	221	GLY	0	0.040	0.017	30.240	0.007	0.007	0.000	0.000	0.000	0.000
199	B	222	ASP	-1	-0.769	-0.837	30.869	-0.198	-0.198	0.000	0.000	0.000	0.000
200	B	223	GLU	-1	-0.803	-0.921	28.897	-0.196	-0.196	0.000	0.000	0.000	0.000
201	B	224	THR	0	-0.069	-0.045	29.766	0.005	0.005	0.000	0.000	0.000	0.000
202	B	225	GLY	0	0.013	0.025	29.774	0.007	0.007	0.000	0.000	0.000	0.000
203	B	226	ASN	0	-0.115	-0.087	30.813	0.006	0.006	0.000	0.000	0.000	0.000
204	B	227	VAL	0	-0.015	-0.011	30.281	-0.017	-0.017	0.000	0.000	0.000	0.000
205	B	228	SER	0	-0.006	-0.018	33.030	0.018	0.018	0.000	0.000	0.000	0.000
206	B	229	LEU	0	-0.025	-0.002	35.345	-0.014	-0.014	0.000	0.000	0.000	0.000
207	B	230	VAL	0	0.032	0.010	37.775	0.012	0.012	0.000	0.000	0.000	0.000
208	B	231	ASN	0	-0.018	-0.007	39.904	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	232	ILE	0	0.010	0.000	40.137	0.004	0.004	0.000	0.000	0.000	0.000
210	B	233	LYS	1	0.905	0.953	43.565	0.114	0.114	0.000	0.000	0.000	0.000
211	B	234	ASN	0	-0.080	-0.043	46.621	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	235	PRO	0	0.085	0.042	44.153	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	236	ASP	-1	-0.896	-0.944	45.384	-0.107	-0.107	0.000	0.000	0.000	0.000
214	B	237	SER	0	-0.088	-0.049	47.001	0.001	0.001	0.000	0.000	0.000	0.000
215	B	238	ALA	0	-0.015	0.006	41.537	-0.003	-0.003	0.000	0.000	0.000	0.000
216	B	239	GLN	0	-0.016	-0.003	39.776	0.005	0.005	0.000	0.000	0.000	0.000
217	B	240	THR	0	0.009	-0.011	38.004	-0.008	-0.008	0.000	0.000	0.000	0.000
218	B	241	SER	0	0.026	0.013	35.631	0.008	0.008	0.000	0.000	0.000	0.000
219	B	242	ALA	0	0.051	0.036	34.622	-0.011	-0.011	0.000	0.000	0.000	0.000
220	B	243	VAL	0	-0.029	-0.011	29.973	0.002	0.002	0.000	0.000	0.000	0.000
221	B	244	HIS	1	0.771	0.874	25.967	0.266	0.266	0.000	0.000	0.000	0.000
222	B	245	SER	0	-0.034	-0.020	28.598	0.014	0.014	0.000	0.000	0.000	0.000
223	B	246	GLN	0	-0.026	-0.006	23.800	0.021	0.021	0.000	0.000	0.000	0.000
224	B	247	ASN	0	0.101	0.055	24.891	0.006	0.006	0.000	0.000	0.000	0.000
225	B	248	ILE	0	-0.068	-0.006	24.917	-0.024	-0.024	0.000	0.000	0.000	0.000
226	B	249	THR	0	-0.001	-0.015	20.602	0.010	0.010	0.000	0.000	0.000	0.000
227	B	250	GLY	0	0.006	0.009	21.875	-0.046	-0.046	0.000	0.000	0.000	0.000
228	B	251	LEU	0	-0.026	-0.017	23.957	0.024	0.024	0.000	0.000	0.000	0.000
229	B	252	ALA	0	-0.025	-0.010	25.181	-0.013	-0.013	0.000	0.000	0.000	0.000
230	B	253	TYR	0	0.053	0.027	27.297	0.010	0.010	0.000	0.000	0.000	0.000
231	B	254	SER	0	-0.051	-0.024	29.397	-0.017	-0.017	0.000	0.000	0.000	0.000
232	B	255	TYR	0	-0.051	-0.041	25.871	0.007	0.007	0.000	0.000	0.000	0.000
233	B	256	HIS	0	0.019	0.008	32.459	0.013	0.013	0.000	0.000	0.000	0.000
234	B	257	SER	0	0.018	0.006	35.930	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	258	SER	0	-0.016	-0.027	38.457	0.011	0.011	0.000	0.000	0.000	0.000
236	B	259	PRO	0	-0.093	-0.003	33.657	0.003	0.003	0.000	0.000	0.000	0.000
237	B	260	PHE	0	0.063	0.026	32.250	0.007	0.007	0.000	0.000	0.000	0.000
238	B	261	LEU	0	-0.012	-0.013	30.059	-0.014	-0.014	0.000	0.000	0.000	0.000
239	B	262	ALA	0	0.006	0.008	25.902	0.007	0.007	0.000	0.000	0.000	0.000
240	B	263	SER	0	-0.004	-0.008	26.414	-0.005	-0.005	0.000	0.000	0.000	0.000
241	B	264	ILE	0	-0.017	-0.005	20.242	0.001	0.001	0.000	0.000	0.000	0.000
242	B	265	SER	0	0.023	0.006	22.770	0.017	0.017	0.000	0.000	0.000	0.000
243	B	266	GLU	-1	-0.849	-0.928	21.126	-0.342	-0.342	0.000	0.000	0.000	0.000
244	B	267	ASP	-1	-0.749	-0.832	22.096	-0.257	-0.257	0.000	0.000	0.000	0.000
245	B	268	CYS	0	-0.095	-0.047	20.306	0.012	0.012	0.000	0.000	0.000	0.000
246	B	269	THR	0	-0.082	-0.050	21.337	0.000	0.000	0.000	0.000	0.000	0.000
247	B	270	VAL	0	-0.011	-0.006	21.457	-0.022	-0.022	0.000	0.000	0.000	0.000
248	B	271	ALA	0	-0.005	-0.002	24.128	0.025	0.025	0.000	0.000	0.000	0.000
249	B	272	VAL	0	-0.033	-0.011	27.606	-0.016	-0.016	0.000	0.000	0.000	0.000
250	B	273	LEU	0	0.018	0.021	30.016	0.016	0.016	0.000	0.000	0.000	0.000
251	B	274	ASP	-1	-0.798	-0.919	33.480	-0.170	-0.170	0.000	0.000	0.000	0.000
252	B	275	ALA	0	-0.024	-0.023	36.196	-0.003	-0.003	0.000	0.000	0.000	0.000
253	B	276	ASP	-1	-0.964	-0.971	38.627	-0.131	-0.131	0.000	0.000	0.000	0.000
254	B	277	PHE	0	-0.071	-0.039	35.447	0.003	0.003	0.000	0.000	0.000	0.000
255	B	278	SER	0	-0.006	0.005	38.096	0.005	0.005	0.000	0.000	0.000	0.000
256	B	279	GLU	-1	-0.853	-0.903	31.677	-0.204	-0.204	0.000	0.000	0.000	0.000
257	B	280	VAL	0	-0.033	-0.016	33.453	0.009	0.009	0.000	0.000	0.000	0.000
258	B	281	PHE	0	-0.043	-0.026	25.289	0.002	0.002	0.000	0.000	0.000	0.000
259	B	282	ARG	1	0.771	0.853	27.563	0.207	0.207	0.000	0.000	0.000	0.000
260	B	283	ASP	-1	-0.796	-0.878	21.580	-0.338	-0.338	0.000	0.000	0.000	0.000
261	B	284	LEU	0	0.009	-0.003	23.429	-0.006	-0.006	0.000	0.000	0.000	0.000
262	B	285	SER	0	-0.045	-0.040	19.814	0.021	0.021	0.000	0.000	0.000	0.000
263	B	286	HIS	1	0.780	0.884	15.305	0.628	0.628	0.000	0.000	0.000	0.000
264	B	287	ARG	1	0.803	0.878	15.872	0.301	0.301	0.000	0.000	0.000	0.000
265	B	288	ASP	-1	-0.834	-0.913	14.140	-0.448	-0.448	0.000	0.000	0.000	0.000
266	B	289	PHE	0	0.036	0.005	16.685	-0.011	-0.011	0.000	0.000	0.000	0.000
267	B	290	VAL	0	-0.031	-0.003	15.991	-0.106	-0.106	0.000	0.000	0.000	0.000
268	B	291	THR	0	-0.007	-0.018	14.076	0.065	0.065	0.000	0.000	0.000	0.000
269	B	292	GLY	0	0.025	0.004	17.293	0.010	0.010	0.000	0.000	0.000	0.000
270	B	293	VAL	0	-0.009	-0.014	18.426	-0.005	-0.005	0.000	0.000	0.000	0.000
271	B	294	ALA	0	-0.034	-0.005	20.917	0.012	0.012	0.000	0.000	0.000	0.000
272	B	295	TRP	0	0.052	0.017	22.574	-0.007	-0.007	0.000	0.000	0.000	0.000
273	B	296	SER	0	0.011	0.011	23.006	-0.009	-0.009	0.000	0.000	0.000	0.000
274	B	297	PRO	0	-0.039	-0.027	24.444	0.028	0.028	0.000	0.000	0.000	0.000
275	B	298	LEU	0	-0.026	-0.012	24.555	0.024	0.024	0.000	0.000	0.000	0.000
276	B	299	ASP	-1	-0.783	-0.865	26.619	-0.234	-0.234	0.000	0.000	0.000	0.000
277	B	300	HIS	0	-0.024	-0.011	27.763	-0.005	-0.005	0.000	0.000	0.000	0.000
278	B	301	SER	0	-0.033	-0.028	29.270	0.005	0.005	0.000	0.000	0.000	0.000
279	B	302	LYS	1	0.925	0.986	20.748	0.394	0.394	0.000	0.000	0.000	0.000
280	B	303	PHE	0	0.000	-0.006	23.668	-0.013	-0.013	0.000	0.000	0.000	0.000
281	B	304	THR	0	-0.011	-0.003	17.299	0.011	0.011	0.000	0.000	0.000	0.000
282	B	305	THR	0	0.005	0.008	18.320	-0.003	-0.003	0.000	0.000	0.000	0.000
283	B	306	VAL	0	-0.019	-0.010	13.152	-0.043	-0.043	0.000	0.000	0.000	0.000
284	B	307	GLY	0	0.069	0.031	13.050	0.129	0.129	0.000	0.000	0.000	0.000
285	B	308	TRP	0	0.003	0.013	11.256	-0.188	-0.188	0.000	0.000	0.000	0.000
286	B	309	ASP	-1	-0.760	-0.839	10.627	-0.681	-0.681	0.000	0.000	0.000	0.000
287	B	310	HIS	0	-0.006	-0.010	3.551	1.525	1.734	0.001	-0.043	-0.167	0.000
288	B	311	LYS	1	0.818	0.901	9.138	0.632	0.632	0.000	0.000	0.000	0.000
289	B	312	VAL	0	0.033	0.008	11.093	-0.001	-0.001	0.000	0.000	0.000	0.000
290	B	313	LEU	0	-0.042	-0.016	13.751	0.083	0.083	0.000	0.000	0.000	0.000
291	B	314	HIS	0	-0.007	-0.008	17.027	0.028	0.028	0.000	0.000	0.000	0.000
292	B	315	HIS	0	-0.016	-0.002	20.045	0.046	0.046	0.000	0.000	0.000	0.000
293	B	316	HIS	0	-0.007	-0.020	23.572	-0.026	-0.026	0.000	0.000	0.000	0.000
294	B	317	LEU	0	-0.013	0.005	27.073	0.010	0.010	0.000	0.000	0.000	0.000
295	B	318	PRO	0	-0.026	-0.002	30.560	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:16:CYS)