FMO DATABASE

FMODB ID: 39R3L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4155819.981432
FMO2-HF: Nuclear repulsion	4043072.271261
FMO2-HF: Total energy	-112747.710172
FMO2-MP2: Total energy	-113076.59045

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.
-21.207	-16.93	7.333	-5.515	-6.095	-0.06

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 : -0.075 / q_NPA : -0.038

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	-0.836	-0.881	2.283	-13.182	-10.220	2.625	-2.857	-2.729	-0.024
4	B	19	VAL	0	-0.011	-0.014	4.733	0.293	0.427	-0.001	-0.005	-0.129	0.000
5	B	20	GLN	0	0.039	0.024	6.109	0.119	0.119	0.000	0.000	0.000	0.000
6	B	21	ILE	0	0.027	0.018	8.688	-0.223	-0.223	0.000	0.000	0.000	0.000
7	B	22	GLY	0	0.012	0.017	10.589	0.274	0.274	0.000	0.000	0.000	0.000
8	B	23	ALA	0	0.022	0.003	13.700	0.178	0.178	0.000	0.000	0.000	0.000
9	B	24	VAL	0	0.007	0.000	14.523	-0.139	-0.139	0.000	0.000	0.000	0.000
10	B	25	ARG	1	0.804	0.885	16.827	0.747	0.747	0.000	0.000	0.000	0.000
11	B	26	TYR	0	0.024	-0.004	19.064	-0.023	-0.023	0.000	0.000	0.000	0.000
12	B	27	ARG	1	0.729	0.855	20.676	0.411	0.411	0.000	0.000	0.000	0.000
13	B	28	ARG	1	0.909	0.934	23.266	0.349	0.349	0.000	0.000	0.000	0.000
14	B	29	ASP	-1	-0.731	-0.838	22.647	-0.342	-0.342	0.000	0.000	0.000	0.000
15	B	30	GLY	0	-0.012	-0.004	23.153	0.022	0.022	0.000	0.000	0.000	0.000
16	B	31	ALA	0	-0.085	-0.033	18.571	-0.020	-0.020	0.000	0.000	0.000	0.000
17	B	32	LEU	0	0.016	-0.008	13.712	0.005	0.005	0.000	0.000	0.000	0.000
18	B	33	LEU	0	-0.056	-0.010	14.723	-0.064	-0.064	0.000	0.000	0.000	0.000
19	B	34	LEU	0	0.037	0.008	9.972	0.068	0.068	0.000	0.000	0.000	0.000
20	B	35	ALA	0	0.010	0.011	11.954	-0.076	-0.076	0.000	0.000	0.000	0.000
21	B	36	ALA	0	0.003	0.021	7.378	0.079	0.079	0.000	0.000	0.000	0.000
22	B	37	SER	0	0.059	0.008	9.311	-0.020	-0.020	0.000	0.000	0.000	0.000
23	B	38	SER	0	-0.105	-0.057	7.903	0.010	0.010	0.000	0.000	0.000	0.000
24	B	39	LEU	0	0.053	0.016	9.339	0.239	0.239	0.000	0.000	0.000	0.000
25	B	40	SER	0	-0.020	-0.010	11.217	0.188	0.188	0.000	0.000	0.000	0.000
26	B	41	SER	0	-0.033	-0.017	9.450	0.183	0.183	0.000	0.000	0.000	0.000
27	B	42	ARG	1	0.947	0.971	11.202	-0.262	-0.262	0.000	0.000	0.000	0.000
28	B	43	THR	0	-0.003	-0.010	9.513	0.123	0.123	0.000	0.000	0.000	0.000
29	B	44	TRP	0	-0.031	0.012	10.296	-0.199	-0.199	0.000	0.000	0.000	0.000
30	B	45	GLY	0	0.096	0.051	9.543	0.115	0.115	0.000	0.000	0.000	0.000
31	B	46	GLY	0	0.081	0.039	9.349	-0.112	-0.112	0.000	0.000	0.000	0.000
32	B	47	SER	0	-0.035	-0.024	6.965	0.032	0.032	0.000	0.000	0.000	0.000
33	B	48	ILE	0	0.001	0.016	9.289	0.043	0.043	0.000	0.000	0.000	0.000
34	B	49	TRP	0	-0.013	-0.037	3.934	0.197	0.392	0.001	-0.043	-0.153	0.000
35	B	50	VAL	0	-0.014	-0.010	10.521	0.168	0.168	0.000	0.000	0.000	0.000
36	B	51	PHE	0	0.023	0.000	8.470	0.065	0.065	0.000	0.000	0.000	0.000
37	B	52	LYS	1	0.840	0.919	14.452	0.371	0.371	0.000	0.000	0.000	0.000
38	B	53	ASP	-1	-0.854	-0.936	16.488	-0.295	-0.295	0.000	0.000	0.000	0.000
39	B	54	PRO	0	-0.040	0.000	15.024	-0.053	-0.053	0.000	0.000	0.000	0.000
40	B	55	GLU	-1	-0.896	-0.944	14.835	-0.261	-0.261	0.000	0.000	0.000	0.000
41	B	56	GLY	0	-0.032	-0.022	12.108	-0.107	-0.107	0.000	0.000	0.000	0.000
42	B	57	ALA	0	-0.041	-0.036	10.547	0.024	0.024	0.000	0.000	0.000	0.000
43	B	58	PRO	0	-0.054	-0.013	5.797	-0.118	-0.118	0.000	0.000	0.000	0.000
44	B	59	ASN	0	0.052	0.026	5.877	-0.461	-0.461	0.000	0.000	0.000	0.000
45	B	60	GLU	-1	-0.731	-0.883	2.226	-9.700	-8.915	4.709	-2.589	-2.905	-0.036
46	B	61	SER	0	-0.072	-0.037	5.558	0.712	0.712	0.000	0.000	0.000	0.000
47	B	62	LEU	0	-0.014	-0.013	8.002	0.174	0.174	0.000	0.000	0.000	0.000
48	B	63	CYS	0	-0.080	0.007	8.063	-0.016	-0.016	0.000	0.000	0.000	0.000
49	B	64	THR	0	-0.045	-0.027	10.705	0.174	0.174	0.000	0.000	0.000	0.000
50	B	65	ALA	0	-0.046	-0.045	11.724	0.133	0.133	0.000	0.000	0.000	0.000
51	B	66	GLY	0	0.054	0.029	8.173	-0.172	-0.172	0.000	0.000	0.000	0.000
52	B	67	VAL	0	-0.071	-0.032	9.188	0.322	0.322	0.000	0.000	0.000	0.000
53	B	68	GLN	0	-0.024	-0.021	4.523	0.441	0.512	-0.001	-0.008	-0.062	0.000
54	B	69	THR	0	-0.045	-0.018	8.681	0.264	0.264	0.000	0.000	0.000	0.000
55	B	70	GLU	-1	-0.826	-0.863	11.344	-0.441	-0.441	0.000	0.000	0.000	0.000
56	B	71	ALA	0	-0.020	-0.019	13.511	0.054	0.054	0.000	0.000	0.000	0.000
57	B	72	GLY	0	0.041	0.036	12.513	-0.209	-0.209	0.000	0.000	0.000	0.000
58	B	73	VAL	0	-0.032	-0.030	12.895	0.145	0.145	0.000	0.000	0.000	0.000
59	B	74	THR	0	-0.026	-0.033	14.530	-0.091	-0.091	0.000	0.000	0.000	0.000
60	B	75	ASP	-1	-0.766	-0.887	17.222	-0.604	-0.604	0.000	0.000	0.000	0.000
61	B	76	VAL	0	-0.012	-0.004	15.661	-0.013	-0.013	0.000	0.000	0.000	0.000
62	B	77	ALA	0	0.000	0.006	18.777	0.048	0.048	0.000	0.000	0.000	0.000
63	B	78	TRP	0	0.013	-0.010	18.166	-0.012	-0.012	0.000	0.000	0.000	0.000
64	B	79	VAL	0	-0.005	0.002	22.606	0.031	0.031	0.000	0.000	0.000	0.000
65	B	80	SER	0	-0.002	-0.014	24.841	0.004	0.004	0.000	0.000	0.000	0.000
66	B	81	GLU	-1	-0.814	-0.914	24.426	-0.316	-0.316	0.000	0.000	0.000	0.000
67	B	82	LYS	1	0.923	0.956	18.646	0.314	0.314	0.000	0.000	0.000	0.000
68	B	83	GLY	0	0.018	0.010	20.853	-0.024	-0.024	0.000	0.000	0.000	0.000
69	B	84	ILE	0	0.021	0.017	16.451	-0.007	-0.007	0.000	0.000	0.000	0.000
70	B	85	LEU	0	0.022	0.009	19.880	0.006	0.006	0.000	0.000	0.000	0.000
71	B	86	VAL	0	-0.018	-0.013	15.923	-0.058	-0.058	0.000	0.000	0.000	0.000
72	B	87	ALA	0	0.020	0.029	18.955	0.074	0.074	0.000	0.000	0.000	0.000
73	B	88	SER	0	0.039	0.015	17.263	-0.120	-0.120	0.000	0.000	0.000	0.000
74	B	89	ASP	-1	-0.826	-0.928	16.027	-0.720	-0.720	0.000	0.000	0.000	0.000
75	B	90	SER	0	-0.139	-0.097	18.723	0.057	0.057	0.000	0.000	0.000	0.000
76	B	91	GLY	0	0.054	0.028	20.388	0.043	0.043	0.000	0.000	0.000	0.000
77	B	92	ALA	0	-0.035	-0.019	20.363	0.040	0.040	0.000	0.000	0.000	0.000
78	B	93	VAL	0	-0.003	-0.003	21.191	-0.052	-0.052	0.000	0.000	0.000	0.000
79	B	94	GLU	-1	-0.864	-0.934	16.407	-0.664	-0.664	0.000	0.000	0.000	0.000
80	B	95	LEU	0	-0.031	0.001	20.666	-0.017	-0.017	0.000	0.000	0.000	0.000
81	B	96	TRP	0	-0.061	-0.040	14.278	0.075	0.075	0.000	0.000	0.000	0.000
82	B	105	LEU	0	-0.025	-0.013	12.048	0.056	0.056	0.000	0.000	0.000	0.000
83	B	106	VAL	0	-0.025	-0.016	15.475	0.022	0.022	0.000	0.000	0.000	0.000
84	B	107	ASN	0	0.036	0.033	17.501	0.047	0.047	0.000	0.000	0.000	0.000
85	B	108	LYS	1	0.797	0.903	19.171	0.314	0.314	0.000	0.000	0.000	0.000
86	B	109	PHE	0	0.027	-0.009	22.485	0.043	0.043	0.000	0.000	0.000	0.000
87	B	110	ALA	0	0.082	0.037	20.502	-0.040	-0.040	0.000	0.000	0.000	0.000
88	B	111	LYS	1	0.757	0.874	22.495	0.260	0.260	0.000	0.000	0.000	0.000
89	B	112	TYR	0	-0.041	-0.036	19.797	0.000	0.000	0.000	0.000	0.000	0.000
90	B	113	GLU	-1	-0.766	-0.879	25.487	-0.212	-0.212	0.000	0.000	0.000	0.000
91	B	114	HIS	0	-0.113	-0.076	25.750	0.009	0.009	0.000	0.000	0.000	0.000
92	B	115	ASP	-1	-0.914	-0.942	26.690	-0.221	-0.221	0.000	0.000	0.000	0.000
93	B	116	ASP	-1	-0.838	-0.906	25.242	-0.319	-0.319	0.000	0.000	0.000	0.000
94	B	117	ILE	0	-0.007	-0.010	20.307	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	118	VAL	0	-0.014	-0.003	22.154	0.029	0.029	0.000	0.000	0.000	0.000
96	B	119	LYS	1	0.871	0.955	21.364	0.311	0.311	0.000	0.000	0.000	0.000
97	B	120	THR	0	-0.008	0.027	21.908	-0.020	-0.020	0.000	0.000	0.000	0.000
98	B	121	LEU	0	-0.020	-0.022	21.406	0.038	0.038	0.000	0.000	0.000	0.000
99	B	122	SER	0	-0.001	0.030	24.621	-0.010	-0.010	0.000	0.000	0.000	0.000
100	B	123	VAL	0	-0.026	-0.024	25.324	0.021	0.021	0.000	0.000	0.000	0.000
101	B	124	PHE	0	-0.002	0.008	28.264	0.002	0.002	0.000	0.000	0.000	0.000
102	B	125	SER	0	0.003	-0.008	30.753	-0.006	-0.006	0.000	0.000	0.000	0.000
103	B	126	ASP	-1	-0.807	-0.876	32.265	-0.226	-0.226	0.000	0.000	0.000	0.000
104	B	127	GLY	0	-0.019	-0.008	29.754	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	128	THR	0	-0.077	-0.065	29.746	-0.005	-0.005	0.000	0.000	0.000	0.000
106	B	129	GLN	0	-0.003	-0.004	31.942	0.009	0.009	0.000	0.000	0.000	0.000
107	B	130	ALA	0	0.008	-0.011	27.858	-0.018	-0.018	0.000	0.000	0.000	0.000
108	B	131	VAL	0	-0.012	0.016	29.524	0.020	0.020	0.000	0.000	0.000	0.000
109	B	132	SER	0	0.007	-0.001	26.060	-0.021	-0.021	0.000	0.000	0.000	0.000
110	B	133	GLY	0	0.021	-0.002	26.682	0.033	0.033	0.000	0.000	0.000	0.000
111	B	134	GLY	0	0.031	0.023	25.798	-0.040	-0.040	0.000	0.000	0.000	0.000
112	B	135	LYS	1	0.860	0.926	24.439	0.340	0.340	0.000	0.000	0.000	0.000
113	B	136	ASP	-1	-0.780	-0.864	27.210	-0.261	-0.261	0.000	0.000	0.000	0.000
114	B	137	PHE	0	-0.052	-0.024	30.062	0.021	0.021	0.000	0.000	0.000	0.000
115	B	138	SER	0	-0.095	-0.047	31.024	0.010	0.010	0.000	0.000	0.000	0.000
116	B	139	VAL	0	0.030	-0.003	30.893	-0.018	-0.018	0.000	0.000	0.000	0.000
117	B	140	LYS	1	0.852	0.955	29.397	0.271	0.271	0.000	0.000	0.000	0.000
118	B	141	VAL	0	0.007	0.015	31.160	-0.016	-0.016	0.000	0.000	0.000	0.000
119	B	142	TRP	0	-0.010	-0.028	27.296	0.020	0.020	0.000	0.000	0.000	0.000
120	B	143	ASP	-1	-0.802	-0.916	31.400	-0.190	-0.190	0.000	0.000	0.000	0.000
121	B	144	LEU	0	-0.040	-0.036	26.776	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	145	SER	0	-0.033	-0.013	29.439	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	146	GLN	0	-0.076	-0.034	32.068	0.014	0.014	0.000	0.000	0.000	0.000
124	B	147	LYS	1	0.839	0.947	26.589	0.222	0.222	0.000	0.000	0.000	0.000
125	B	148	ALA	0	0.015	0.004	29.578	0.000	0.000	0.000	0.000	0.000	0.000
126	B	149	VAL	0	0.025	0.023	31.163	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	150	LEU	0	-0.030	-0.003	32.614	0.016	0.016	0.000	0.000	0.000	0.000
128	B	151	LYS	1	0.891	0.939	35.642	0.175	0.175	0.000	0.000	0.000	0.000
129	B	152	SER	0	0.045	0.024	34.357	-0.018	-0.018	0.000	0.000	0.000	0.000
130	B	153	TYR	0	-0.028	-0.028	35.463	0.016	0.016	0.000	0.000	0.000	0.000
131	B	154	ASN	0	0.053	0.025	35.476	-0.018	-0.018	0.000	0.000	0.000	0.000
132	B	155	ALA	0	-0.015	-0.009	37.070	0.010	0.010	0.000	0.000	0.000	0.000
133	B	156	HIS	0	0.001	0.016	34.107	0.001	0.001	0.000	0.000	0.000	0.000
134	B	157	SER	0	-0.055	-0.025	36.215	0.003	0.003	0.000	0.000	0.000	0.000
135	B	158	SER	0	0.021	0.001	33.007	0.004	0.004	0.000	0.000	0.000	0.000
136	B	159	GLU	-1	-0.828	-0.908	26.494	-0.331	-0.331	0.000	0.000	0.000	0.000
137	B	160	VAL	0	-0.048	-0.016	29.017	0.008	0.008	0.000	0.000	0.000	0.000
138	B	161	ASN	0	-0.064	-0.065	26.700	-0.044	-0.044	0.000	0.000	0.000	0.000
139	B	162	CYS	0	-0.047	-0.007	25.870	-0.027	-0.027	0.000	0.000	0.000	0.000
140	B	163	VAL	0	0.023	0.002	27.530	0.036	0.036	0.000	0.000	0.000	0.000
141	B	164	ALA	0	0.015	0.007	28.344	-0.021	-0.021	0.000	0.000	0.000	0.000
142	B	165	ALA	0	0.018	0.016	30.557	0.026	0.026	0.000	0.000	0.000	0.000
143	B	166	CYS	0	-0.052	-0.012	32.574	0.000	0.000	0.000	0.000	0.000	0.000
144	B	167	PRO	0	0.044	0.015	34.219	0.002	0.002	0.000	0.000	0.000	0.000
145	B	168	GLY	0	0.001	-0.003	35.644	0.012	0.012	0.000	0.000	0.000	0.000
146	B	169	LYS	1	0.896	0.938	37.710	0.176	0.176	0.000	0.000	0.000	0.000
147	B	170	ASP	-1	-0.857	-0.915	37.055	-0.191	-0.191	0.000	0.000	0.000	0.000
148	B	171	THR	0	-0.083	-0.051	37.966	0.000	0.000	0.000	0.000	0.000	0.000
149	B	172	ILE	0	-0.017	-0.005	38.573	0.003	0.003	0.000	0.000	0.000	0.000
150	B	173	PHE	0	0.005	0.006	33.632	-0.007	-0.007	0.000	0.000	0.000	0.000
151	B	174	LEU	0	0.012	-0.001	33.623	0.014	0.014	0.000	0.000	0.000	0.000
152	B	175	SER	0	-0.006	-0.024	32.170	-0.011	-0.011	0.000	0.000	0.000	0.000
153	B	176	CYS	0	-0.034	0.020	30.515	0.015	0.015	0.000	0.000	0.000	0.000
154	B	177	GLY	0	0.068	0.027	30.844	-0.021	-0.021	0.000	0.000	0.000	0.000
155	B	178	GLU	-1	-0.804	-0.895	29.128	-0.266	-0.266	0.000	0.000	0.000	0.000
156	B	179	ASP	-1	-0.846	-0.901	32.237	-0.188	-0.188	0.000	0.000	0.000	0.000
157	B	180	GLY	0	0.036	0.024	34.912	0.012	0.012	0.000	0.000	0.000	0.000
158	B	181	ARG	1	0.781	0.888	36.153	0.174	0.174	0.000	0.000	0.000	0.000
159	B	182	ILE	0	0.088	0.026	35.193	-0.015	-0.015	0.000	0.000	0.000	0.000
160	B	183	LEU	0	-0.071	-0.032	36.475	0.016	0.016	0.000	0.000	0.000	0.000
161	B	184	LEU	0	0.026	0.005	37.246	-0.010	-0.010	0.000	0.000	0.000	0.000
162	B	185	TRP	0	-0.056	-0.041	36.014	0.017	0.017	0.000	0.000	0.000	0.000
163	B	186	ASP	-1	-0.741	-0.899	39.691	-0.146	-0.146	0.000	0.000	0.000	0.000
164	B	187	THR	0	-0.087	-0.035	38.792	0.010	0.010	0.000	0.000	0.000	0.000
165	B	188	ARG	1	0.902	0.956	42.018	0.146	0.146	0.000	0.000	0.000	0.000
166	B	189	LYS	1	0.873	0.962	44.168	0.149	0.149	0.000	0.000	0.000	0.000
167	B	190	PRO	0	0.012	0.001	45.613	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	191	LYS	1	0.920	0.950	45.414	0.113	0.113	0.000	0.000	0.000	0.000
169	B	192	PRO	0	-0.018	-0.005	41.118	0.001	0.001	0.000	0.000	0.000	0.000
170	B	193	ALA	0	0.048	0.035	40.065	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	194	THR	0	-0.074	-0.047	41.334	0.012	0.012	0.000	0.000	0.000	0.000
172	B	195	ARG	1	0.858	0.928	41.165	0.130	0.130	0.000	0.000	0.000	0.000
173	B	196	ILE	0	-0.021	-0.010	39.956	0.008	0.008	0.000	0.000	0.000	0.000
174	B	197	ASP	-1	-0.819	-0.882	41.150	-0.142	-0.142	0.000	0.000	0.000	0.000
175	B	198	PHE	0	0.014	-0.024	37.367	0.002	0.002	0.000	0.000	0.000	0.000
176	B	199	CYS	0	-0.072	-0.013	43.427	0.000	0.000	0.000	0.000	0.000	0.000
177	B	200	ALA	0	0.029	0.008	40.981	-0.006	-0.006	0.000	0.000	0.000	0.000
178	B	201	SER	0	0.002	0.009	39.290	-0.006	-0.006	0.000	0.000	0.000	0.000
179	B	202	ASP	-1	-0.932	-0.972	40.103	-0.139	-0.139	0.000	0.000	0.000	0.000
180	B	203	THR	0	-0.051	-0.015	34.887	-0.003	-0.003	0.000	0.000	0.000	0.000
181	B	204	ILE	0	0.027	0.020	31.137	0.003	0.003	0.000	0.000	0.000	0.000
182	B	205	PRO	0	-0.026	-0.001	32.218	-0.011	-0.011	0.000	0.000	0.000	0.000
183	B	206	THR	0	0.012	-0.006	26.775	0.000	0.000	0.000	0.000	0.000	0.000
184	B	207	SER	0	-0.009	-0.031	26.131	-0.037	-0.037	0.000	0.000	0.000	0.000
185	B	208	VAL	0	-0.013	-0.025	28.348	0.025	0.025	0.000	0.000	0.000	0.000
186	B	209	THR	0	0.003	0.000	29.016	-0.015	-0.015	0.000	0.000	0.000	0.000
187	B	210	TRP	0	0.018	-0.012	31.108	0.026	0.026	0.000	0.000	0.000	0.000
188	B	211	HIS	0	0.019	0.002	33.343	-0.005	-0.005	0.000	0.000	0.000	0.000
189	B	212	PRO	0	-0.066	-0.021	33.201	0.008	0.008	0.000	0.000	0.000	0.000
190	B	213	GLU	-1	-0.897	-0.952	35.758	-0.188	-0.188	0.000	0.000	0.000	0.000
191	B	214	LYS	1	0.886	0.939	39.171	0.166	0.166	0.000	0.000	0.000	0.000
192	B	215	ASP	-1	-0.933	-0.947	40.525	-0.150	-0.150	0.000	0.000	0.000	0.000
193	B	216	ASP	-1	-0.956	-0.984	41.703	-0.146	-0.146	0.000	0.000	0.000	0.000
194	B	217	THR	0	-0.016	-0.008	39.061	0.007	0.007	0.000	0.000	0.000	0.000
195	B	218	PHE	0	-0.035	-0.013	34.842	-0.007	-0.007	0.000	0.000	0.000	0.000
196	B	219	ALA	0	0.041	0.029	33.453	0.011	0.011	0.000	0.000	0.000	0.000
197	B	220	CYS	0	-0.021	-0.017	32.156	-0.013	-0.013	0.000	0.000	0.000	0.000
198	B	221	GLY	0	0.051	0.027	30.503	0.008	0.008	0.000	0.000	0.000	0.000
199	B	222	ASP	-1	-0.781	-0.864	30.936	-0.213	-0.213	0.000	0.000	0.000	0.000
200	B	223	GLU	-1	-0.827	-0.930	28.957	-0.242	-0.242	0.000	0.000	0.000	0.000
201	B	224	THR	0	-0.083	-0.059	29.905	0.005	0.005	0.000	0.000	0.000	0.000
202	B	225	GLY	0	0.035	0.020	30.048	0.004	0.004	0.000	0.000	0.000	0.000
203	B	226	ASN	0	-0.125	-0.079	31.090	0.005	0.005	0.000	0.000	0.000	0.000
204	B	227	VAL	0	-0.034	-0.024	30.753	-0.015	-0.015	0.000	0.000	0.000	0.000
205	B	228	SER	0	-0.011	-0.024	33.518	0.018	0.018	0.000	0.000	0.000	0.000
206	B	229	LEU	0	-0.017	0.006	35.952	-0.011	-0.011	0.000	0.000	0.000	0.000
207	B	230	VAL	0	0.011	-0.006	38.004	0.012	0.012	0.000	0.000	0.000	0.000
208	B	231	ASN	0	-0.024	-0.012	40.017	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	232	ILE	0	-0.006	-0.012	39.990	0.003	0.003	0.000	0.000	0.000	0.000
210	B	233	LYS	1	0.915	0.957	43.409	0.115	0.115	0.000	0.000	0.000	0.000
211	B	234	ASN	0	-0.086	-0.045	46.473	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	235	PRO	0	0.096	0.048	44.607	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	236	ASP	-1	-0.909	-0.957	45.807	-0.112	-0.112	0.000	0.000	0.000	0.000
214	B	237	SER	0	-0.079	-0.046	47.181	0.000	0.000	0.000	0.000	0.000	0.000
215	B	238	ALA	0	-0.018	0.005	41.894	-0.003	-0.003	0.000	0.000	0.000	0.000
216	B	239	GLN	0	0.011	0.015	40.136	0.003	0.003	0.000	0.000	0.000	0.000
217	B	240	THR	0	0.015	-0.005	38.422	-0.009	-0.009	0.000	0.000	0.000	0.000
218	B	241	SER	0	0.028	0.009	36.040	0.008	0.008	0.000	0.000	0.000	0.000
219	B	242	ALA	0	0.044	0.043	34.931	-0.013	-0.013	0.000	0.000	0.000	0.000
220	B	243	VAL	0	-0.027	-0.012	30.446	0.002	0.002	0.000	0.000	0.000	0.000
221	B	244	HIS	1	0.738	0.855	26.297	0.292	0.292	0.000	0.000	0.000	0.000
222	B	245	SER	0	-0.044	-0.022	28.913	0.013	0.013	0.000	0.000	0.000	0.000
223	B	246	GLN	0	-0.012	0.005	24.194	0.020	0.020	0.000	0.000	0.000	0.000
224	B	247	ASN	0	0.100	0.048	25.082	0.012	0.012	0.000	0.000	0.000	0.000
225	B	248	ILE	0	-0.100	-0.029	25.015	-0.026	-0.026	0.000	0.000	0.000	0.000
226	B	249	THR	0	0.014	0.001	20.865	0.011	0.011	0.000	0.000	0.000	0.000
227	B	250	GLY	0	0.008	0.002	21.916	-0.049	-0.049	0.000	0.000	0.000	0.000
228	B	251	LEU	0	-0.026	-0.014	23.982	0.028	0.028	0.000	0.000	0.000	0.000
229	B	252	ALA	0	-0.013	0.000	25.084	-0.006	-0.006	0.000	0.000	0.000	0.000
230	B	253	TYR	0	0.064	0.029	27.202	0.011	0.011	0.000	0.000	0.000	0.000
231	B	254	SER	0	-0.047	-0.013	29.451	-0.013	-0.013	0.000	0.000	0.000	0.000
232	B	255	TYR	0	-0.036	-0.026	25.897	0.007	0.007	0.000	0.000	0.000	0.000
233	B	256	HIS	0	0.004	0.003	32.318	0.012	0.012	0.000	0.000	0.000	0.000
234	B	257	SER	0	0.025	0.011	35.704	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	258	SER	0	-0.014	-0.013	39.181	0.004	0.004	0.000	0.000	0.000	0.000
236	B	259	PRO	0	-0.076	-0.016	33.747	0.001	0.001	0.000	0.000	0.000	0.000
237	B	260	PHE	0	0.036	0.015	32.075	0.007	0.007	0.000	0.000	0.000	0.000
238	B	261	LEU	0	0.001	-0.011	30.057	-0.013	-0.013	0.000	0.000	0.000	0.000
239	B	262	ALA	0	0.001	0.001	25.987	0.007	0.007	0.000	0.000	0.000	0.000
240	B	263	SER	0	-0.006	-0.011	26.874	-0.014	-0.014	0.000	0.000	0.000	0.000
241	B	264	ILE	0	-0.003	0.002	20.444	0.011	0.011	0.000	0.000	0.000	0.000
242	B	265	SER	0	0.002	-0.007	23.167	0.018	0.018	0.000	0.000	0.000	0.000
243	B	266	GLU	-1	-0.868	-0.933	21.401	-0.426	-0.426	0.000	0.000	0.000	0.000
244	B	267	ASP	-1	-0.742	-0.837	22.816	-0.288	-0.288	0.000	0.000	0.000	0.000
245	B	268	CYS	0	-0.091	-0.035	20.392	0.008	0.008	0.000	0.000	0.000	0.000
246	B	269	THR	0	-0.071	-0.050	21.623	0.017	0.017	0.000	0.000	0.000	0.000
247	B	270	VAL	0	-0.010	-0.002	21.622	-0.020	-0.020	0.000	0.000	0.000	0.000
248	B	271	ALA	0	0.015	0.004	24.430	0.026	0.026	0.000	0.000	0.000	0.000
249	B	272	VAL	0	-0.038	-0.004	27.940	-0.017	-0.017	0.000	0.000	0.000	0.000
250	B	273	LEU	0	0.012	0.023	30.236	0.015	0.015	0.000	0.000	0.000	0.000
251	B	274	ASP	-1	-0.815	-0.931	33.812	-0.169	-0.169	0.000	0.000	0.000	0.000
252	B	275	ALA	0	-0.011	-0.011	36.377	-0.003	-0.003	0.000	0.000	0.000	0.000
253	B	276	ASP	-1	-0.979	-0.979	38.835	-0.132	-0.132	0.000	0.000	0.000	0.000
254	B	277	PHE	0	-0.069	-0.040	35.512	0.002	0.002	0.000	0.000	0.000	0.000
255	B	278	SER	0	0.007	0.001	38.057	0.006	0.006	0.000	0.000	0.000	0.000
256	B	279	GLU	-1	-0.855	-0.892	32.038	-0.212	-0.212	0.000	0.000	0.000	0.000
257	B	280	VAL	0	-0.032	-0.009	32.982	0.010	0.010	0.000	0.000	0.000	0.000
258	B	281	PHE	0	-0.044	-0.029	25.077	0.005	0.005	0.000	0.000	0.000	0.000
259	B	282	ARG	1	0.795	0.850	27.839	0.227	0.227	0.000	0.000	0.000	0.000
260	B	283	ASP	-1	-0.835	-0.889	21.806	-0.345	-0.345	0.000	0.000	0.000	0.000
261	B	284	LEU	0	0.005	-0.004	23.616	-0.017	-0.017	0.000	0.000	0.000	0.000
262	B	285	SER	0	-0.030	-0.043	19.939	0.021	0.021	0.000	0.000	0.000	0.000
263	B	286	HIS	1	0.784	0.887	15.721	0.626	0.626	0.000	0.000	0.000	0.000
264	B	287	ARG	1	0.787	0.883	16.101	0.342	0.342	0.000	0.000	0.000	0.000
265	B	288	ASP	-1	-0.822	-0.917	14.304	-0.624	-0.624	0.000	0.000	0.000	0.000
266	B	289	PHE	0	0.036	0.004	17.005	0.019	0.019	0.000	0.000	0.000	0.000
267	B	290	VAL	0	-0.047	-0.017	16.335	-0.105	-0.105	0.000	0.000	0.000	0.000
268	B	291	THR	0	0.011	-0.021	14.359	0.064	0.064	0.000	0.000	0.000	0.000
269	B	292	GLY	0	0.025	0.011	17.160	0.033	0.033	0.000	0.000	0.000	0.000
270	B	293	VAL	0	-0.008	-0.028	18.390	0.023	0.023	0.000	0.000	0.000	0.000
271	B	294	ALA	0	-0.041	-0.005	20.982	0.017	0.017	0.000	0.000	0.000	0.000
272	B	295	TRP	0	0.048	0.010	22.667	-0.005	-0.005	0.000	0.000	0.000	0.000
273	B	296	SER	0	-0.018	-0.008	23.171	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	297	PRO	0	-0.017	-0.010	24.653	0.023	0.023	0.000	0.000	0.000	0.000
275	B	298	LEU	0	-0.039	-0.013	24.482	0.024	0.024	0.000	0.000	0.000	0.000
276	B	299	ASP	-1	-0.742	-0.849	26.583	-0.220	-0.220	0.000	0.000	0.000	0.000
277	B	300	HIS	0	-0.030	-0.016	27.770	-0.009	-0.009	0.000	0.000	0.000	0.000
278	B	301	SER	0	-0.044	-0.048	29.333	0.007	0.007	0.000	0.000	0.000	0.000
279	B	302	LYS	1	0.932	0.992	20.361	0.377	0.377	0.000	0.000	0.000	0.000
280	B	303	PHE	0	0.003	-0.008	23.756	-0.016	-0.016	0.000	0.000	0.000	0.000
281	B	304	THR	0	-0.012	-0.005	17.293	0.013	0.013	0.000	0.000	0.000	0.000
282	B	305	THR	0	0.005	0.008	18.651	-0.014	-0.014	0.000	0.000	0.000	0.000
283	B	306	VAL	0	-0.015	-0.010	13.278	-0.011	-0.011	0.000	0.000	0.000	0.000
284	B	307	GLY	0	0.068	0.042	13.383	0.116	0.116	0.000	0.000	0.000	0.000
285	B	308	TRP	0	-0.020	0.004	11.551	-0.218	-0.218	0.000	0.000	0.000	0.000
286	B	309	ASP	-1	-0.784	-0.870	11.114	-0.776	-0.776	0.000	0.000	0.000	0.000
287	B	310	HIS	0	0.006	-0.009	3.699	1.604	1.734	0.000	-0.013	-0.117	0.000
288	B	311	LYS	1	0.858	0.943	9.315	0.748	0.748	0.000	0.000	0.000	0.000
289	B	312	VAL	0	0.037	0.004	11.478	-0.043	-0.043	0.000	0.000	0.000	0.000
290	B	313	LEU	0	-0.036	-0.001	14.192	0.087	0.087	0.000	0.000	0.000	0.000
291	B	314	HIS	0	0.000	0.005	16.759	0.010	0.010	0.000	0.000	0.000	0.000
292	B	315	HIS	0	0.001	0.008	20.486	0.050	0.050	0.000	0.000	0.000	0.000
293	B	316	HIS	0	0.001	-0.010	24.030	-0.018	-0.018	0.000	0.000	0.000	0.000
294	B	317	LEU	0	-0.016	0.001	27.382	0.009	0.009	0.000	0.000	0.000	0.000
295	B	318	PRO	0	-0.015	0.003	30.807	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)