FMO DATABASE

FMODB ID: 983J2

Calculation Name: 3H4J-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H4J

Chain ID: B

ChEMBL ID:

UniProt ID: O74536

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptH
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	330
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5222338.836318
FMO2-HF: Nuclear repulsion	5087402.671598
FMO2-HF: Total energy	-134936.16472
FMO2-MP2: Total energy	-135326.596574

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:27:SER)

Summations of interaction energy for fragment #1(B:27:SER)

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.
-8.26	-3.507	0.52	-2.189	-3.083	0.004

Interaction energy analysis for fragmet #1(B:27:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.024

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	29	ARG	1	0.956	0.985	2.324	-4.778	-1.547	0.468	-1.817	-1.882	0.005
4	B	30	HIS	0	-0.010	-0.012	4.030	-1.602	-1.279	-0.001	-0.049	-0.273	0.000
5	B	31	ILE	0	0.018	0.000	2.890	0.287	0.947	0.044	-0.244	-0.460	-0.001
6	B	32	GLY	0	0.038	0.046	5.478	-0.064	-0.064	0.000	0.000	0.000	0.000
7	B	33	PRO	0	-0.014	-0.015	9.100	0.140	0.140	0.000	0.000	0.000	0.000
8	B	34	TYR	0	0.069	0.030	8.877	0.040	0.040	0.000	0.000	0.000	0.000
9	B	35	ILE	0	-0.027	0.008	7.672	0.073	0.073	0.000	0.000	0.000	0.000
10	B	36	ILE	0	-0.049	-0.054	3.406	-0.330	-0.047	0.012	-0.057	-0.238	0.000
11	B	37	ARG	1	0.893	0.923	6.808	-0.363	-0.363	0.000	0.000	0.000	0.000
12	B	38	GLU	-1	-0.885	-0.930	9.374	0.266	0.266	0.000	0.000	0.000	0.000
13	B	39	THR	0	-0.114	-0.056	8.532	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	40	LEU	0	0.070	0.023	10.375	-0.027	-0.027	0.000	0.000	0.000	0.000
15	B	41	GLY	0	0.066	0.042	13.075	-0.027	-0.027	0.000	0.000	0.000	0.000
16	B	42	GLU	-1	-0.964	-0.983	11.698	0.091	0.091	0.000	0.000	0.000	0.000
17	B	43	GLY	0	0.060	0.036	13.667	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	44	SER	0	0.022	-0.012	14.474	-0.017	-0.017	0.000	0.000	0.000	0.000
19	B	45	PHE	0	-0.072	-0.027	14.130	-0.009	-0.009	0.000	0.000	0.000	0.000
20	B	46	GLY	0	0.037	0.016	10.611	-0.068	-0.068	0.000	0.000	0.000	0.000
21	B	47	LYS	1	0.924	0.972	7.043	-0.142	-0.142	0.000	0.000	0.000	0.000
22	B	48	VAL	0	0.049	0.028	9.991	-0.099	-0.099	0.000	0.000	0.000	0.000
23	B	49	LYS	1	0.849	0.926	4.367	-1.304	-1.212	-0.001	-0.010	-0.081	0.000
24	B	50	LEU	0	0.081	0.070	9.819	-0.095	-0.095	0.000	0.000	0.000	0.000
25	B	51	ALA	0	-0.053	-0.043	8.890	0.117	0.117	0.000	0.000	0.000	0.000
26	B	52	THR	0	0.055	0.030	10.704	-0.036	-0.036	0.000	0.000	0.000	0.000
27	B	53	HIS	0	0.023	0.013	12.373	0.064	0.064	0.000	0.000	0.000	0.000
28	B	54	TYR	0	-0.008	-0.018	12.231	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	55	LYS	1	0.900	0.976	14.087	-0.151	-0.151	0.000	0.000	0.000	0.000
30	B	56	THR	0	-0.010	-0.023	17.575	-0.012	-0.012	0.000	0.000	0.000	0.000
31	B	57	GLN	0	-0.006	-0.004	16.467	0.013	0.013	0.000	0.000	0.000	0.000
32	B	58	GLN	0	-0.049	-0.042	17.225	0.000	0.000	0.000	0.000	0.000	0.000
33	B	59	LYN	0	0.067	0.065	15.197	0.020	0.020	0.000	0.000	0.000	0.000
34	B	60	VAL	0	-0.023	-0.005	12.347	-0.025	-0.025	0.000	0.000	0.000	0.000
35	B	61	ALA	0	0.068	0.023	13.297	0.036	0.036	0.000	0.000	0.000	0.000
36	B	62	LEU	0	-0.054	-0.035	7.094	-0.048	-0.048	0.000	0.000	0.000	0.000
37	B	63	LYS	1	0.941	0.965	10.241	0.122	0.122	0.000	0.000	0.000	0.000
38	B	64	PHE	0	-0.062	-0.039	4.295	-0.195	-0.075	-0.001	-0.011	-0.107	0.000
39	B	65	ILE	0	0.020	0.030	9.602	0.086	0.086	0.000	0.000	0.000	0.000
40	B	66	SER	0	0.072	0.058	10.426	-0.049	-0.049	0.000	0.000	0.000	0.000
41	B	67	ARG	1	0.920	0.948	11.020	0.251	0.251	0.000	0.000	0.000	0.000
42	B	68	GLN	0	-0.047	-0.018	9.548	0.077	0.077	0.000	0.000	0.000	0.000
43	B	69	LEU	0	0.020	-0.017	13.362	0.027	0.027	0.000	0.000	0.000	0.000
44	B	70	LEU	0	0.012	0.031	15.434	0.021	0.021	0.000	0.000	0.000	0.000
45	B	71	LYS	1	0.920	0.960	17.101	0.149	0.149	0.000	0.000	0.000	0.000
46	B	72	LYS	1	0.941	0.958	17.696	0.165	0.165	0.000	0.000	0.000	0.000
47	B	73	SER	0	-0.016	0.008	19.985	0.010	0.010	0.000	0.000	0.000	0.000
48	B	74	ASP	-1	-0.913	-0.930	22.369	-0.069	-0.069	0.000	0.000	0.000	0.000
49	B	75	MET	0	-0.070	-0.053	22.630	0.009	0.009	0.000	0.000	0.000	0.000
50	B	76	HIS	0	0.019	0.016	17.311	-0.025	-0.025	0.000	0.000	0.000	0.000
51	B	77	MET	0	0.065	0.035	20.693	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	78	ARG	1	0.961	0.957	23.358	0.048	0.048	0.000	0.000	0.000	0.000
53	B	79	VAL	0	0.056	0.042	17.712	0.003	0.003	0.000	0.000	0.000	0.000
54	B	80	GLU	-1	-0.912	-0.966	18.782	-0.070	-0.070	0.000	0.000	0.000	0.000
55	B	81	ARG	1	0.975	0.983	19.816	0.048	0.048	0.000	0.000	0.000	0.000
56	B	82	GLU	-1	-0.959	-0.971	21.149	-0.055	-0.055	0.000	0.000	0.000	0.000
57	B	83	ILE	0	-0.020	-0.024	16.720	0.002	0.002	0.000	0.000	0.000	0.000
58	B	84	SER	0	-0.030	-0.042	20.102	0.007	0.007	0.000	0.000	0.000	0.000
59	B	85	TYR	0	0.040	0.026	21.147	0.008	0.008	0.000	0.000	0.000	0.000
60	B	86	LEU	0	0.040	0.007	20.746	0.005	0.005	0.000	0.000	0.000	0.000
61	B	87	LYS	1	0.817	0.957	17.403	0.042	0.042	0.000	0.000	0.000	0.000
62	B	88	LEU	0	-0.021	-0.002	21.412	0.008	0.008	0.000	0.000	0.000	0.000
63	B	89	LEU	0	0.009	0.024	24.292	0.003	0.003	0.000	0.000	0.000	0.000
64	B	90	ARG	1	0.783	0.883	20.132	0.001	0.001	0.000	0.000	0.000	0.000
65	B	91	HIS	0	0.114	0.081	26.410	0.003	0.003	0.000	0.000	0.000	0.000
66	B	92	PRO	0	0.009	-0.008	27.547	0.000	0.000	0.000	0.000	0.000	0.000
67	B	93	HIS	0	0.004	0.021	28.837	0.003	0.003	0.000	0.000	0.000	0.000
68	B	94	ILE	0	-0.029	0.015	25.375	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	95	ILE	0	-0.023	-0.001	20.464	0.002	0.002	0.000	0.000	0.000	0.000
70	B	96	LYS	1	0.933	0.962	21.201	-0.027	-0.027	0.000	0.000	0.000	0.000
71	B	97	LEU	0	-0.004	0.022	15.762	-0.005	-0.005	0.000	0.000	0.000	0.000
72	B	98	TYR	0	-0.005	-0.039	16.252	0.007	0.007	0.000	0.000	0.000	0.000
73	B	99	ASP	-1	-0.850	-0.948	13.907	-0.024	-0.024	0.000	0.000	0.000	0.000
74	B	100	VAL	0	-0.046	-0.002	13.291	-0.031	-0.031	0.000	0.000	0.000	0.000
75	B	101	ILE	0	0.037	0.022	8.177	0.031	0.031	0.000	0.000	0.000	0.000
76	B	102	THR	0	-0.027	-0.004	9.413	-0.128	-0.128	0.000	0.000	0.000	0.000
77	B	103	THR	0	-0.004	-0.005	4.534	0.025	0.069	-0.001	-0.001	-0.042	0.000
78	B	104	PRO	0	-0.007	-0.044	7.039	-0.023	-0.023	0.000	0.000	0.000	0.000
79	B	105	THR	0	-0.021	-0.013	5.784	0.062	0.062	0.000	0.000	0.000	0.000
80	B	106	ASP	-1	-0.872	-0.937	6.214	-0.954	-0.954	0.000	0.000	0.000	0.000
81	B	107	ILE	0	-0.013	-0.005	8.728	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	108	VAL	0	-0.021	-0.034	6.219	-0.036	-0.036	0.000	0.000	0.000	0.000
83	B	109	MET	0	0.012	0.020	9.667	0.065	0.065	0.000	0.000	0.000	0.000
84	B	110	VAL	0	-0.043	-0.015	11.060	-0.010	-0.010	0.000	0.000	0.000	0.000
85	B	111	ILE	0	0.031	-0.001	13.201	0.021	0.021	0.000	0.000	0.000	0.000
86	B	112	GLU	-1	-0.827	-0.908	16.115	0.042	0.042	0.000	0.000	0.000	0.000
87	B	113	TYR	0	-0.001	-0.013	17.000	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	114	ALA	0	0.015	-0.009	18.928	0.000	0.000	0.000	0.000	0.000	0.000
89	B	115	GLY	0	0.004	0.003	21.658	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	116	GLY	0	0.041	0.046	22.586	0.001	0.001	0.000	0.000	0.000	0.000
91	B	117	GLU	-1	-0.848	-0.947	25.902	0.016	0.016	0.000	0.000	0.000	0.000
92	B	118	LEU	0	0.004	-0.005	28.052	0.000	0.000	0.000	0.000	0.000	0.000
93	B	119	PHE	0	0.010	-0.022	31.506	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	120	ASP	-1	-0.858	-0.911	28.773	0.028	0.028	0.000	0.000	0.000	0.000
95	B	121	TYR	0	-0.011	-0.016	32.191	0.000	0.000	0.000	0.000	0.000	0.000
96	B	122	ILE	0	-0.042	-0.018	33.932	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	123	VAL	0	-0.002	-0.013	35.476	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	124	GLU	-1	-1.009	-0.981	34.094	0.031	0.031	0.000	0.000	0.000	0.000
99	B	125	LYS	1	0.864	0.928	37.268	-0.022	-0.022	0.000	0.000	0.000	0.000
100	B	126	LYS	1	0.890	0.970	39.418	-0.017	-0.017	0.000	0.000	0.000	0.000
101	B	127	ARG	1	0.864	0.939	40.827	-0.010	-0.010	0.000	0.000	0.000	0.000
102	B	128	MET	0	-0.017	0.007	39.191	0.001	0.001	0.000	0.000	0.000	0.000
103	B	129	THR	0	-0.030	-0.031	42.918	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	130	GLU	-1	-0.764	-0.901	44.159	0.009	0.009	0.000	0.000	0.000	0.000
105	B	131	ASP	-1	-0.892	-0.949	44.818	0.014	0.014	0.000	0.000	0.000	0.000
106	B	132	GLU	-1	-0.875	-0.926	40.378	0.019	0.019	0.000	0.000	0.000	0.000
107	B	133	GLY	0	0.030	0.000	40.179	0.000	0.000	0.000	0.000	0.000	0.000
108	B	134	ARG	1	0.881	0.947	40.500	-0.012	-0.012	0.000	0.000	0.000	0.000
109	B	135	ARG	1	0.887	0.964	34.246	-0.025	-0.025	0.000	0.000	0.000	0.000
110	B	136	PHE	0	0.010	-0.008	33.938	0.000	0.000	0.000	0.000	0.000	0.000
111	B	137	PHE	0	-0.001	-0.015	36.480	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	138	GLN	0	-0.013	-0.021	38.663	0.000	0.000	0.000	0.000	0.000	0.000
113	B	139	GLN	0	0.046	0.027	33.666	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	140	ILE	0	0.003	0.003	33.476	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	141	ILE	0	-0.027	-0.010	34.918	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	142	CYS	0	-0.034	-0.017	36.254	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	143	ALA	0	0.006	0.020	31.293	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	144	ILE	0	0.055	0.000	32.799	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	145	GLU	-1	-0.896	-0.939	34.260	0.002	0.002	0.000	0.000	0.000	0.000
120	B	146	TYR	0	0.007	-0.051	29.247	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	147	CYS	0	-0.039	-0.010	30.955	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	148	HIS	0	-0.052	-0.034	32.763	0.000	0.000	0.000	0.000	0.000	0.000
123	B	149	ARG	1	0.838	0.924	36.104	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	150	HIS	0	-0.040	-0.017	31.981	0.000	0.000	0.000	0.000	0.000	0.000
125	B	151	LYS	1	0.916	0.955	32.258	0.008	0.008	0.000	0.000	0.000	0.000
126	B	152	ILE	0	-0.021	0.020	27.604	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	153	VAL	0	-0.012	-0.036	28.089	0.002	0.002	0.000	0.000	0.000	0.000
128	B	154	HIS	0	-0.036	0.006	23.333	0.000	0.000	0.000	0.000	0.000	0.000
129	B	155	ARG	1	0.925	0.956	28.136	0.017	0.017	0.000	0.000	0.000	0.000
130	B	156	ASP	-1	-0.933	-0.936	27.880	-0.020	-0.020	0.000	0.000	0.000	0.000
131	B	157	LEU	0	-0.018	-0.023	29.428	0.002	0.002	0.000	0.000	0.000	0.000
132	B	158	LYS	1	0.887	0.945	29.707	0.009	0.009	0.000	0.000	0.000	0.000
133	B	159	PRO	0	-0.016	-0.027	29.857	0.000	0.000	0.000	0.000	0.000	0.000
134	B	160	GLU	-1	-0.789	-0.836	25.592	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	161	ASN	0	-0.017	-0.014	25.494	0.004	0.004	0.000	0.000	0.000	0.000
136	B	162	LEU	0	-0.053	-0.015	26.911	0.001	0.001	0.000	0.000	0.000	0.000
137	B	163	LEU	0	0.045	0.023	22.387	0.003	0.003	0.000	0.000	0.000	0.000
138	B	164	LEU	0	-0.028	-0.007	26.567	-0.003	-0.003	0.000	0.000	0.000	0.000
139	B	165	ASP	-1	-0.807	-0.898	25.676	0.043	0.043	0.000	0.000	0.000	0.000
140	B	166	ASP	-1	-0.929	-0.978	25.573	0.057	0.057	0.000	0.000	0.000	0.000
141	B	167	ASN	0	-0.055	-0.006	28.042	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	168	LEU	0	-0.001	-0.010	30.326	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	169	ASN	0	-0.047	-0.028	29.564	-0.006	-0.006	0.000	0.000	0.000	0.000
144	B	170	VAL	0	0.034	0.011	29.414	0.002	0.002	0.000	0.000	0.000	0.000
145	B	171	LYS	1	0.778	0.897	25.204	-0.028	-0.028	0.000	0.000	0.000	0.000
146	B	172	ILE	0	0.013	-0.003	26.699	0.000	0.000	0.000	0.000	0.000	0.000
147	B	173	ALA	0	-0.012	-0.015	22.385	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	174	ASP	-1	-0.790	-0.888	23.895	-0.013	-0.013	0.000	0.000	0.000	0.000
149	B	175	PHE	0	0.008	-0.002	18.387	-0.011	-0.011	0.000	0.000	0.000	0.000
150	B	176	GLY	0	-0.018	-0.004	18.694	-0.010	-0.010	0.000	0.000	0.000	0.000
151	B	177	LEU	0	-0.012	-0.017	16.324	-0.007	-0.007	0.000	0.000	0.000	0.000
152	B	178	SER	0	-0.020	-0.002	19.248	0.014	0.014	0.000	0.000	0.000	0.000
153	B	179	ASN	0	0.089	0.036	21.995	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	180	ILE	0	-0.072	-0.034	15.616	0.009	0.009	0.000	0.000	0.000	0.000
155	B	181	MET	0	-0.065	-0.047	17.624	0.018	0.018	0.000	0.000	0.000	0.000
156	B	182	THR	0	0.001	0.031	19.447	0.009	0.009	0.000	0.000	0.000	0.000
157	B	183	ASP	-1	-0.823	-0.909	22.579	0.039	0.039	0.000	0.000	0.000	0.000
158	B	184	GLY	0	-0.027	0.008	18.742	0.007	0.007	0.000	0.000	0.000	0.000
159	B	185	ASN	0	-0.034	-0.022	19.223	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	186	PHE	0	0.028	-0.016	17.359	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	187	LEU	0	-0.070	-0.036	19.697	-0.013	-0.013	0.000	0.000	0.000	0.000
162	B	188	LYS	1	0.939	1.001	22.744	-0.008	-0.008	0.000	0.000	0.000	0.000
163	B	189	THR	0	0.009	0.008	24.772	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	190	SER	0	-0.026	-0.073	27.217	0.002	0.002	0.000	0.000	0.000	0.000
165	B	191	CYS	0	-0.030	-0.043	30.473	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	192	GLY	0	0.053	0.028	32.178	0.001	0.001	0.000	0.000	0.000	0.000
167	B	193	SER	0	0.011	0.029	26.338	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	194	PRO	0	0.039	0.000	27.042	0.002	0.002	0.000	0.000	0.000	0.000
169	B	195	ASN	0	-0.023	-0.013	23.309	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	196	TYR	0	-0.073	-0.023	27.453	0.003	0.003	0.000	0.000	0.000	0.000
171	B	197	ALA	0	-0.019	-0.013	30.419	0.002	0.002	0.000	0.000	0.000	0.000
172	B	198	ALA	0	0.035	0.027	32.567	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	199	PRO	0	0.019	-0.009	32.647	0.002	0.002	0.000	0.000	0.000	0.000
174	B	200	GLU	-1	-0.915	-0.972	34.951	-0.023	-0.023	0.000	0.000	0.000	0.000
175	B	201	VAL	0	-0.050	0.002	37.027	0.002	0.002	0.000	0.000	0.000	0.000
176	B	202	ILE	0	-0.022	-0.004	34.659	0.002	0.002	0.000	0.000	0.000	0.000
177	B	203	ASN	0	0.033	0.030	38.083	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	204	GLY	0	-0.001	-0.033	38.914	0.001	0.001	0.000	0.000	0.000	0.000
179	B	205	LYS	1	0.962	1.002	35.769	0.022	0.022	0.000	0.000	0.000	0.000
180	B	206	LEU	0	-0.005	-0.012	37.597	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	207	TYR	0	-0.017	-0.005	31.967	0.002	0.002	0.000	0.000	0.000	0.000
182	B	208	ALA	0	-0.025	-0.024	34.798	0.000	0.000	0.000	0.000	0.000	0.000
183	B	209	GLY	0	0.028	0.033	36.115	0.000	0.000	0.000	0.000	0.000	0.000
184	B	210	PRO	0	0.051	0.021	38.477	0.000	0.000	0.000	0.000	0.000	0.000
185	B	211	GLU	-1	-0.830	-0.932	39.510	-0.007	-0.007	0.000	0.000	0.000	0.000
186	B	212	VAL	0	-0.045	-0.008	37.075	0.001	0.001	0.000	0.000	0.000	0.000
187	B	213	ASP	-1	-0.802	-0.920	35.087	-0.008	-0.008	0.000	0.000	0.000	0.000
188	B	214	VAL	0	-0.035	-0.004	37.743	0.002	0.002	0.000	0.000	0.000	0.000
189	B	215	TRP	0	0.008	0.007	39.814	0.001	0.001	0.000	0.000	0.000	0.000
190	B	216	SER	0	-0.016	-0.019	36.311	0.001	0.001	0.000	0.000	0.000	0.000
191	B	217	CYS	0	-0.003	0.006	37.357	0.002	0.002	0.000	0.000	0.000	0.000
192	B	218	GLY	0	0.044	0.010	38.953	0.001	0.001	0.000	0.000	0.000	0.000
193	B	219	ILE	0	-0.063	-0.030	39.292	0.001	0.001	0.000	0.000	0.000	0.000
194	B	220	VAL	0	0.046	0.015	35.748	0.001	0.001	0.000	0.000	0.000	0.000
195	B	221	LEU	0	-0.002	0.008	38.729	0.001	0.001	0.000	0.000	0.000	0.000
196	B	222	TYR	0	0.032	0.008	41.597	0.001	0.001	0.000	0.000	0.000	0.000
197	B	223	VAL	0	-0.019	-0.011	38.574	0.001	0.001	0.000	0.000	0.000	0.000
198	B	224	MET	0	-0.033	0.009	38.036	0.001	0.001	0.000	0.000	0.000	0.000
199	B	225	LEU	0	0.015	0.005	40.618	0.001	0.001	0.000	0.000	0.000	0.000
200	B	226	VAL	0	-0.052	-0.033	44.309	0.000	0.000	0.000	0.000	0.000	0.000
201	B	227	GLY	0	-0.013	0.003	42.069	0.000	0.000	0.000	0.000	0.000	0.000
202	B	228	ARG	1	0.951	0.987	41.978	-0.006	-0.006	0.000	0.000	0.000	0.000
203	B	229	LEU	0	0.040	0.009	39.429	0.000	0.000	0.000	0.000	0.000	0.000
204	B	230	PRO	0	0.019	-0.003	43.093	0.000	0.000	0.000	0.000	0.000	0.000
205	B	231	PHE	0	-0.039	-0.031	44.069	0.000	0.000	0.000	0.000	0.000	0.000
206	B	232	ASP	-1	-0.804	-0.881	46.570	0.002	0.002	0.000	0.000	0.000	0.000
207	B	233	ASP	-1	-0.884	-0.939	48.864	0.000	0.000	0.000	0.000	0.000	0.000
208	B	234	GLU	-1	-0.984	-1.002	51.869	0.002	0.002	0.000	0.000	0.000	0.000
209	B	235	PHE	0	-0.062	-0.015	54.135	0.000	0.000	0.000	0.000	0.000	0.000
210	B	236	ILE	0	-0.050	-0.028	50.345	0.000	0.000	0.000	0.000	0.000	0.000
211	B	237	PRO	0	-0.015	-0.012	48.585	0.000	0.000	0.000	0.000	0.000	0.000
212	B	238	ASN	0	-0.038	-0.021	44.189	0.000	0.000	0.000	0.000	0.000	0.000
213	B	239	LEU	0	0.008	0.017	46.074	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	240	PHE	0	-0.009	0.006	44.950	0.000	0.000	0.000	0.000	0.000	0.000
215	B	241	LYS	1	0.888	0.942	47.123	0.000	0.000	0.000	0.000	0.000	0.000
216	B	242	LYS	1	0.940	0.951	49.713	0.001	0.001	0.000	0.000	0.000	0.000
217	B	243	VAL	0	0.011	0.020	45.943	0.001	0.001	0.000	0.000	0.000	0.000
218	B	244	ASN	0	-0.051	-0.025	49.312	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	245	SER	0	0.034	0.009	51.119	0.000	0.000	0.000	0.000	0.000	0.000
220	B	246	CYS	0	0.038	0.021	51.542	0.000	0.000	0.000	0.000	0.000	0.000
221	B	247	VAL	0	0.045	0.018	48.974	0.000	0.000	0.000	0.000	0.000	0.000
222	B	248	TYR	0	0.019	0.006	52.316	0.000	0.000	0.000	0.000	0.000	0.000
223	B	249	VAL	0	0.031	0.022	55.044	0.000	0.000	0.000	0.000	0.000	0.000
224	B	250	MET	0	-0.030	0.002	49.902	0.000	0.000	0.000	0.000	0.000	0.000
225	B	251	PRO	0	0.017	0.006	49.997	0.000	0.000	0.000	0.000	0.000	0.000
226	B	252	ASP	-1	-0.843	-0.921	53.182	0.005	0.005	0.000	0.000	0.000	0.000
227	B	253	PHE	0	-0.129	-0.056	48.305	0.000	0.000	0.000	0.000	0.000	0.000
228	B	254	LEU	0	-0.008	0.001	48.027	0.001	0.001	0.000	0.000	0.000	0.000
229	B	255	SER	0	0.009	-0.004	50.717	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	256	PRO	0	0.050	-0.004	52.833	0.000	0.000	0.000	0.000	0.000	0.000
231	B	257	GLY	0	-0.024	-0.007	52.166	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	258	ALA	0	0.055	0.034	48.417	0.000	0.000	0.000	0.000	0.000	0.000
233	B	259	GLN	0	0.001	-0.023	49.143	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	260	SER	0	-0.034	-0.011	51.105	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	261	LEU	0	0.018	0.015	46.081	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	262	ILE	0	0.059	0.018	45.726	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	263	ARG	1	0.802	0.892	47.664	-0.004	-0.004	0.000	0.000	0.000	0.000
238	B	264	ARG	1	0.842	0.921	49.711	-0.004	-0.004	0.000	0.000	0.000	0.000
239	B	265	MET	0	-0.024	0.017	43.899	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	266	ILE	0	-0.033	-0.010	44.614	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	267	VAL	0	-0.007	0.012	46.528	0.000	0.000	0.000	0.000	0.000	0.000
242	B	268	ALA	0	0.005	-0.002	47.363	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	269	ASP	-1	-0.841	-0.909	47.509	-0.006	-0.006	0.000	0.000	0.000	0.000
244	B	270	PRO	0	0.003	-0.028	45.109	0.001	0.001	0.000	0.000	0.000	0.000
245	B	271	MET	0	0.010	-0.011	46.828	0.000	0.000	0.000	0.000	0.000	0.000
246	B	272	GLN	0	-0.118	-0.034	49.598	0.001	0.001	0.000	0.000	0.000	0.000
247	B	273	ARG	1	0.754	0.870	43.114	0.005	0.005	0.000	0.000	0.000	0.000
248	B	274	ILE	0	-0.018	0.002	45.880	0.000	0.000	0.000	0.000	0.000	0.000
249	B	275	THR	0	0.007	-0.059	44.632	0.000	0.000	0.000	0.000	0.000	0.000
250	B	276	ILE	0	0.081	0.013	39.601	0.001	0.001	0.000	0.000	0.000	0.000
251	B	277	GLN	0	0.053	0.038	42.911	0.001	0.001	0.000	0.000	0.000	0.000
252	B	278	GLU	-1	-0.871	-0.889	45.162	0.001	0.001	0.000	0.000	0.000	0.000
253	B	279	ILE	0	0.005	0.007	42.711	0.001	0.001	0.000	0.000	0.000	0.000
254	B	280	ARG	1	0.822	0.890	39.675	-0.006	-0.006	0.000	0.000	0.000	0.000
255	B	281	ARG	1	0.904	0.943	45.094	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	282	ASP	-1	-0.849	-0.922	47.963	0.005	0.005	0.000	0.000	0.000	0.000
257	B	283	PRO	0	0.024	0.008	48.857	0.001	0.001	0.000	0.000	0.000	0.000
258	B	284	TRP	0	0.011	0.015	44.957	0.001	0.001	0.000	0.000	0.000	0.000
259	B	285	PHE	0	0.018	-0.001	40.907	0.001	0.001	0.000	0.000	0.000	0.000
260	B	286	ASN	0	-0.039	-0.031	44.985	0.001	0.001	0.000	0.000	0.000	0.000
261	B	287	VAL	0	-0.032	0.007	46.671	0.001	0.001	0.000	0.000	0.000	0.000
262	B	288	ASN	0	-0.040	-0.041	44.791	0.000	0.000	0.000	0.000	0.000	0.000
263	B	289	LEU	0	-0.030	0.015	41.198	0.001	0.001	0.000	0.000	0.000	0.000
264	B	290	PRO	0	0.009	0.013	38.636	0.000	0.000	0.000	0.000	0.000	0.000
265	B	291	ASP	-1	-0.823	-0.933	40.165	0.017	0.017	0.000	0.000	0.000	0.000
266	B	292	TYR	0	-0.067	-0.058	34.088	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	293	LEU	0	0.018	-0.014	35.532	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	294	ARG	1	0.898	0.974	38.834	-0.015	-0.015	0.000	0.000	0.000	0.000
269	B	295	PRO	0	0.004	-0.003	41.130	0.000	0.000	0.000	0.000	0.000	0.000
270	B	296	MET	0	-0.035	-0.007	36.808	0.001	0.001	0.000	0.000	0.000	0.000
271	B	297	GLU	-1	-0.986	-0.988	42.603	0.003	0.003	0.000	0.000	0.000	0.000
272	B	298	GLU	-1	-0.947	-0.987	39.194	0.006	0.006	0.000	0.000	0.000	0.000
273	B	299	VAL	0	-0.067	0.010	43.248	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	300	GLN	0	0.085	-0.013	41.727	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	301	GLY	0	-0.016	-0.008	42.269	0.001	0.001	0.000	0.000	0.000	0.000
276	B	302	SER	0	0.009	0.005	42.388	0.000	0.000	0.000	0.000	0.000	0.000
277	B	303	TYR	0	0.032	0.042	37.706	0.001	0.001	0.000	0.000	0.000	0.000
278	B	304	ALA	0	-0.023	-0.029	38.906	0.000	0.000	0.000	0.000	0.000	0.000
279	B	305	ASP	-1	-0.814	-0.878	35.808	0.018	0.018	0.000	0.000	0.000	0.000
280	B	306	SER	0	0.045	-0.023	35.329	0.000	0.000	0.000	0.000	0.000	0.000
281	B	307	ARG	1	0.947	0.976	32.888	-0.023	-0.023	0.000	0.000	0.000	0.000
282	B	308	ILE	0	-0.048	-0.006	30.995	0.001	0.001	0.000	0.000	0.000	0.000
283	B	309	VAL	0	-0.007	0.025	30.761	-0.002	-0.002	0.000	0.000	0.000	0.000
284	B	310	SER	0	-0.015	-0.032	29.030	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	311	LYS	1	0.953	0.979	26.229	-0.019	-0.019	0.000	0.000	0.000	0.000
286	B	312	LEU	0	-0.046	-0.031	26.108	-0.003	-0.003	0.000	0.000	0.000	0.000
287	B	313	GLY	0	0.011	0.032	26.563	-0.004	-0.004	0.000	0.000	0.000	0.000
288	B	314	GLU	-1	-0.934	-0.987	22.242	0.023	0.023	0.000	0.000	0.000	0.000
289	B	315	ALA	0	-0.081	-0.037	21.205	-0.005	-0.005	0.000	0.000	0.000	0.000
290	B	316	MET	0	-0.020	0.002	21.994	-0.007	-0.007	0.000	0.000	0.000	0.000
291	B	317	GLY	0	-0.027	-0.004	23.096	-0.005	-0.005	0.000	0.000	0.000	0.000
292	B	318	PHE	0	-0.059	-0.061	23.855	0.005	0.005	0.000	0.000	0.000	0.000
293	B	319	SER	0	0.065	0.042	27.001	0.001	0.001	0.000	0.000	0.000	0.000
294	B	320	GLU	-1	-0.870	-0.938	29.731	0.017	0.017	0.000	0.000	0.000	0.000
295	B	321	ASP	-1	-0.827	-0.913	32.117	0.005	0.005	0.000	0.000	0.000	0.000
296	B	322	TYR	0	0.011	0.012	30.256	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	323	ILE	0	0.006	0.003	29.324	-0.001	-0.001	0.000	0.000	0.000	0.000
298	B	324	VAL	0	-0.074	-0.047	33.909	0.000	0.000	0.000	0.000	0.000	0.000
299	B	325	GLU	-1	-0.966	-1.022	36.972	0.000	0.000	0.000	0.000	0.000	0.000
300	B	326	ALA	0	-0.060	-0.027	35.863	0.000	0.000	0.000	0.000	0.000	0.000
301	B	327	LEU	0	-0.048	-0.025	34.953	0.000	0.000	0.000	0.000	0.000	0.000
302	B	328	ARG	1	0.855	0.948	39.116	-0.004	-0.004	0.000	0.000	0.000	0.000
303	B	329	SER	0	-0.003	0.014	40.504	0.000	0.000	0.000	0.000	0.000	0.000
304	B	330	ASP	-1	-0.937	-0.974	43.166	0.001	0.001	0.000	0.000	0.000	0.000
305	B	331	GLU	-1	-1.075	-1.029	42.828	-0.002	-0.002	0.000	0.000	0.000	0.000
306	B	332	ASN	0	0.006	0.001	39.339	0.000	0.000	0.000	0.000	0.000	0.000
307	B	333	ASN	0	0.033	0.048	36.281	0.000	0.000	0.000	0.000	0.000	0.000
308	B	334	GLU	-1	-0.887	-0.949	31.793	-0.019	-0.019	0.000	0.000	0.000	0.000
309	B	335	VAL	0	0.034	-0.012	31.718	0.000	0.000	0.000	0.000	0.000	0.000
310	B	336	LYS	1	0.855	0.931	33.815	0.002	0.002	0.000	0.000	0.000	0.000
311	B	337	GLU	-1	-0.932	-0.985	33.654	-0.009	-0.009	0.000	0.000	0.000	0.000
312	B	338	ALA	0	0.046	0.039	29.742	0.000	0.000	0.000	0.000	0.000	0.000
313	B	339	TYR	0	0.011	-0.003	31.168	0.002	0.002	0.000	0.000	0.000	0.000
314	B	340	ASN	0	0.069	-0.009	33.611	0.003	0.003	0.000	0.000	0.000	0.000
315	B	341	LEU	0	0.007	0.039	28.978	0.001	0.001	0.000	0.000	0.000	0.000
316	B	342	LEU	0	-0.067	-0.043	27.415	0.002	0.002	0.000	0.000	0.000	0.000
317	B	343	HIS	0	-0.046	-0.007	30.917	0.004	0.004	0.000	0.000	0.000	0.000
318	B	344	GLU	-1	-0.782	-0.888	33.925	0.005	0.005	0.000	0.000	0.000	0.000
319	B	345	ASN	0	0.045	0.046	28.044	0.001	0.001	0.000	0.000	0.000	0.000
320	B	346	GLN	0	-0.049	-0.015	31.502	0.002	0.002	0.000	0.000	0.000	0.000
321	B	347	VAL	0	0.065	0.039	32.816	0.002	0.002	0.000	0.000	0.000	0.000
322	B	348	ILE	0	-0.059	-0.035	32.023	0.001	0.001	0.000	0.000	0.000	0.000
323	B	349	GLN	0	-0.100	-0.061	29.518	-0.001	-0.001	0.000	0.000	0.000	0.000
324	B	350	GLU	-1	-0.932	-0.977	32.532	0.025	0.025	0.000	0.000	0.000	0.000
325	B	351	LYS	1	0.956	0.969	35.576	-0.013	-0.013	0.000	0.000	0.000	0.000
326	B	352	LEU	0	-0.054	-0.020	31.332	0.000	0.000	0.000	0.000	0.000	0.000
327	B	353	GLU	-1	-0.866	-0.896	31.284	0.035	0.035	0.000	0.000	0.000	0.000
328	B	354	HIS	0	-0.075	0.002	34.894	0.002	0.002	0.000	0.000	0.000	0.000
329	B	355	HIS	0	-0.078	-0.078	37.959	-0.003	-0.003	0.000	0.000	0.000	0.000
330	B	356	HIS	0	-0.031	0.007	37.941	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:27:SER)