FMO DATABASE

FMODB ID: 527MZ

Calculation Name: 2H4R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H4R

Chain ID: A

ChEMBL ID:

UniProt ID: O73790

Base Structure: X-ray

Registration Date: 2023-09-20

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	370
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6698051.171032
FMO2-HF: Nuclear repulsion	6546593.133962
FMO2-HF: Total energy	-151458.03707
FMO2-MP2: Total energy	-151898.152127

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(A:-2:GLU)

Summations of interaction energy for fragment #1(A:-2:GLU)

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.
-130.751	-141.901	36.984	-11.132	-14.701	0.083

Interaction energy analysis for fragmet #1(A:-2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.879 / q_NPA : -0.962

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	A	0	SER	0	-0.041	-0.034	1.669	-8.910	-9.039	11.483	-5.289	-6.065	0.044
4	A	1	MET	0	-0.012	0.001	2.178	-4.953	-20.779	24.592	-3.512	-5.254	0.010
5	A	2	GLU	-1	-0.944	-0.956	4.462	26.777	27.055	-0.001	-0.025	-0.252	0.000
6	A	3	GLN	0	0.018	0.012	6.841	-3.375	-3.375	0.000	0.000	0.000	0.000
7	A	4	VAL	0	0.033	0.019	7.390	-2.880	-2.880	0.000	0.000	0.000	0.000
8	A	5	SER	0	-0.005	-0.007	8.107	-3.106	-3.106	0.000	0.000	0.000	0.000
9	A	6	ALA	0	0.003	0.007	10.540	-2.392	-2.392	0.000	0.000	0.000	0.000
10	A	7	SER	0	-0.041	-0.027	12.002	-1.606	-1.606	0.000	0.000	0.000	0.000
11	A	8	ILE	0	0.028	0.017	11.948	-1.590	-1.590	0.000	0.000	0.000	0.000
12	A	9	GLY	0	0.013	0.023	14.805	-1.423	-1.423	0.000	0.000	0.000	0.000
13	A	10	ASN	0	-0.007	-0.018	16.254	-2.091	-2.091	0.000	0.000	0.000	0.000
14	A	11	PHE	0	0.014	0.010	17.456	-0.941	-0.941	0.000	0.000	0.000	0.000
15	A	12	THR	0	-0.093	-0.081	18.284	-0.823	-0.823	0.000	0.000	0.000	0.000
16	A	13	VAL	0	0.026	0.010	20.685	-0.730	-0.730	0.000	0.000	0.000	0.000
17	A	14	ASP	-1	-0.822	-0.894	22.557	12.639	12.639	0.000	0.000	0.000	0.000
18	A	15	LEU	0	-0.054	-0.043	23.130	-0.631	-0.631	0.000	0.000	0.000	0.000
19	A	16	PHE	0	-0.015	-0.025	24.745	-0.554	-0.554	0.000	0.000	0.000	0.000
20	A	17	ASN	0	0.015	-0.007	26.730	-0.693	-0.693	0.000	0.000	0.000	0.000
21	A	18	LYS	1	0.919	0.960	28.028	-10.357	-10.357	0.000	0.000	0.000	0.000
22	A	19	LEU	0	-0.021	-0.008	28.042	-0.390	-0.390	0.000	0.000	0.000	0.000
23	A	20	ASN	0	0.014	-0.010	30.632	-0.613	-0.613	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-1.001	-1.001	32.560	9.039	9.039	0.000	0.000	0.000	0.000
25	A	22	THR	0	-0.057	-0.004	33.893	-0.285	-0.285	0.000	0.000	0.000	0.000
26	A	23	ASN	0	-0.040	-0.037	34.605	-0.142	-0.142	0.000	0.000	0.000	0.000
27	A	24	ARG	1	0.989	1.000	35.334	-8.550	-8.550	0.000	0.000	0.000	0.000
28	A	25	ASP	-1	-0.925	-0.963	37.565	7.836	7.836	0.000	0.000	0.000	0.000
29	A	26	LYS	1	0.949	0.975	36.697	-8.157	-8.157	0.000	0.000	0.000	0.000
30	A	27	ASN	0	0.051	0.020	32.920	0.035	0.035	0.000	0.000	0.000	0.000
31	A	28	ILE	0	0.010	0.034	28.309	0.037	0.037	0.000	0.000	0.000	0.000
32	A	29	PHE	0	-0.004	0.002	25.431	0.253	0.253	0.000	0.000	0.000	0.000
33	A	30	PHE	0	0.033	0.019	22.006	-0.116	-0.116	0.000	0.000	0.000	0.000
34	A	31	SER	0	-0.007	-0.011	19.812	0.484	0.484	0.000	0.000	0.000	0.000
35	A	32	PRO	0	0.012	0.014	18.115	0.150	0.150	0.000	0.000	0.000	0.000
36	A	33	TRP	0	0.073	0.037	10.882	0.663	0.663	0.000	0.000	0.000	0.000
37	A	34	SER	0	-0.032	0.009	16.217	0.471	0.471	0.000	0.000	0.000	0.000
38	A	35	ILE	0	0.052	0.018	18.758	0.197	0.197	0.000	0.000	0.000	0.000
39	A	36	SER	0	0.038	0.020	15.226	0.252	0.252	0.000	0.000	0.000	0.000
40	A	37	SER	0	-0.011	-0.040	14.367	0.098	0.098	0.000	0.000	0.000	0.000
41	A	38	ALA	0	-0.046	-0.021	15.388	0.259	0.259	0.000	0.000	0.000	0.000
42	A	39	LEU	0	0.022	0.012	18.540	-0.461	-0.461	0.000	0.000	0.000	0.000
43	A	40	ALA	0	0.063	0.055	13.621	-0.398	-0.398	0.000	0.000	0.000	0.000
44	A	41	LEU	0	0.008	0.007	15.766	0.038	0.038	0.000	0.000	0.000	0.000
45	A	42	THR	0	-0.023	0.007	17.449	-0.588	-0.588	0.000	0.000	0.000	0.000
46	A	43	TYR	0	-0.011	-0.007	13.937	-0.081	-0.081	0.000	0.000	0.000	0.000
47	A	44	LEU	0	-0.014	-0.002	13.653	-0.159	-0.159	0.000	0.000	0.000	0.000
48	A	45	ALA	0	-0.059	-0.027	16.737	-0.322	-0.322	0.000	0.000	0.000	0.000
49	A	46	ALA	0	-0.026	0.015	19.987	-0.912	-0.912	0.000	0.000	0.000	0.000
50	A	47	LYS	1	0.934	0.962	20.669	-13.676	-13.676	0.000	0.000	0.000	0.000
51	A	48	GLY	0	0.040	0.003	23.167	-0.356	-0.356	0.000	0.000	0.000	0.000
52	A	49	SER	0	-0.007	-0.017	23.532	0.436	0.436	0.000	0.000	0.000	0.000
53	A	50	THR	0	0.014	0.030	24.316	-0.119	-0.119	0.000	0.000	0.000	0.000
54	A	51	ALA	0	0.018	-0.009	19.860	0.241	0.241	0.000	0.000	0.000	0.000
55	A	52	ARG	1	0.884	0.946	20.178	-11.918	-11.918	0.000	0.000	0.000	0.000
56	A	53	GLU	-1	-0.714	-0.831	21.316	11.674	11.674	0.000	0.000	0.000	0.000
57	A	54	MET	0	-0.064	-0.024	19.900	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	55	ALA	0	0.013	-0.005	16.924	0.332	0.332	0.000	0.000	0.000	0.000
59	A	56	GLU	-1	-0.828	-0.905	17.563	13.837	13.837	0.000	0.000	0.000	0.000
60	A	57	VAL	0	0.002	0.014	20.189	0.080	0.080	0.000	0.000	0.000	0.000
61	A	58	LEU	0	-0.086	-0.061	16.864	0.008	0.008	0.000	0.000	0.000	0.000
62	A	59	HIS	0	0.003	0.010	16.033	1.733	1.733	0.000	0.000	0.000	0.000
63	A	60	PHE	0	-0.089	-0.048	13.212	1.285	1.285	0.000	0.000	0.000	0.000
64	A	61	THR	0	-0.033	-0.028	13.150	1.159	1.159	0.000	0.000	0.000	0.000
65	A	62	GLU	-1	-0.925	-0.946	15.760	15.705	15.705	0.000	0.000	0.000	0.000
66	A	63	ALA	0	-0.021	-0.007	18.649	-0.630	-0.630	0.000	0.000	0.000	0.000
67	A	91	ALA	0	0.042	0.013	12.203	0.342	0.342	0.000	0.000	0.000	0.000
68	A	92	GLU	-1	-0.937	-0.983	8.878	28.761	28.761	0.000	0.000	0.000	0.000
69	A	93	ASN	0	0.012	0.007	5.432	7.650	7.650	0.000	0.000	0.000	0.000
70	A	94	ILE	0	0.109	0.061	6.194	5.824	5.824	0.000	0.000	0.000	0.000
71	A	95	HIS	0	0.030	0.052	8.257	1.828	1.828	0.000	0.000	0.000	0.000
72	A	96	SER	0	-0.017	-0.009	2.540	-8.370	-6.628	0.423	-1.061	-1.104	0.014
73	A	97	GLY	0	0.054	0.022	4.203	7.620	7.908	0.001	-0.076	-0.213	0.000
74	A	98	PHE	0	-0.004	-0.003	5.072	-2.642	-2.616	-0.001	-0.002	-0.022	0.000
75	A	99	LYS	1	0.922	0.986	6.412	-41.384	-41.384	0.000	0.000	0.000	0.000
76	A	100	GLU	-1	-0.921	-0.965	2.728	50.586	53.057	0.487	-1.167	-1.791	0.015
77	A	101	LEU	0	-0.018	0.003	6.190	-2.636	-2.636	0.000	0.000	0.000	0.000
78	A	102	LEU	0	-0.040	-0.008	8.197	-3.820	-3.820	0.000	0.000	0.000	0.000
79	A	103	THR	0	-0.046	-0.025	8.389	-3.802	-3.802	0.000	0.000	0.000	0.000
80	A	104	ALA	0	-0.055	-0.024	8.119	-2.537	-2.537	0.000	0.000	0.000	0.000
81	A	105	PHE	0	0.027	-0.018	10.060	-2.397	-2.397	0.000	0.000	0.000	0.000
82	A	106	ASN	0	-0.081	-0.033	13.135	-3.357	-3.357	0.000	0.000	0.000	0.000
83	A	107	LYS	1	0.926	0.978	10.435	-27.206	-27.206	0.000	0.000	0.000	0.000
84	A	108	PRO	0	0.009	0.003	14.902	-0.893	-0.893	0.000	0.000	0.000	0.000
85	A	109	ARG	1	0.893	0.928	17.682	-16.441	-16.441	0.000	0.000	0.000	0.000
86	A	110	ASN	0	-0.001	0.029	14.329	0.141	0.141	0.000	0.000	0.000	0.000
87	A	111	ASN	0	-0.042	-0.017	18.144	-0.616	-0.616	0.000	0.000	0.000	0.000
88	A	112	TYR	0	0.038	-0.004	14.233	0.174	0.174	0.000	0.000	0.000	0.000
89	A	113	SER	0	-0.073	-0.032	19.954	0.245	0.245	0.000	0.000	0.000	0.000
90	A	114	LEU	0	0.038	0.021	16.174	-0.445	-0.445	0.000	0.000	0.000	0.000
91	A	115	ARG	1	0.934	0.982	19.871	-12.713	-12.713	0.000	0.000	0.000	0.000
92	A	116	SER	0	0.057	0.022	19.049	-0.403	-0.403	0.000	0.000	0.000	0.000
93	A	117	ALA	0	-0.049	-0.022	21.018	0.015	0.015	0.000	0.000	0.000	0.000
94	A	118	ASN	0	0.003	-0.002	17.598	-1.508	-1.508	0.000	0.000	0.000	0.000
95	A	119	ARG	1	0.904	0.957	20.625	-12.718	-12.718	0.000	0.000	0.000	0.000
96	A	120	ILE	0	0.004	0.013	21.048	-0.449	-0.449	0.000	0.000	0.000	0.000
97	A	121	TYR	0	0.013	-0.010	24.057	0.116	0.116	0.000	0.000	0.000	0.000
98	A	122	VAL	0	0.043	0.017	27.148	-0.169	-0.169	0.000	0.000	0.000	0.000
99	A	123	GLU	-1	-0.737	-0.896	29.051	8.745	8.745	0.000	0.000	0.000	0.000
100	A	124	LYS	1	0.950	0.965	32.083	-8.503	-8.503	0.000	0.000	0.000	0.000
101	A	125	THR	0	-0.087	-0.051	33.854	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	126	TYR	0	-0.004	-0.014	30.241	-0.169	-0.169	0.000	0.000	0.000	0.000
103	A	127	ALA	0	-0.019	-0.016	30.797	0.150	0.150	0.000	0.000	0.000	0.000
104	A	128	LEU	0	0.006	-0.016	25.350	0.141	0.141	0.000	0.000	0.000	0.000
105	A	129	LEU	0	0.017	0.010	23.638	-0.199	-0.199	0.000	0.000	0.000	0.000
106	A	130	PRO	0	0.043	0.012	23.121	0.590	0.590	0.000	0.000	0.000	0.000
107	A	131	THR	0	0.050	0.013	18.548	0.349	0.349	0.000	0.000	0.000	0.000
108	A	132	TYR	0	-0.010	-0.034	18.499	0.826	0.826	0.000	0.000	0.000	0.000
109	A	133	LEU	0	0.017	0.003	18.528	0.818	0.818	0.000	0.000	0.000	0.000
110	A	134	GLN	0	-0.037	-0.015	17.861	0.550	0.550	0.000	0.000	0.000	0.000
111	A	135	LEU	0	-0.020	-0.015	13.425	1.361	1.361	0.000	0.000	0.000	0.000
112	A	136	SER	0	0.008	-0.010	13.709	1.747	1.747	0.000	0.000	0.000	0.000
113	A	137	LYS	1	0.969	0.986	15.120	-15.044	-15.044	0.000	0.000	0.000	0.000
114	A	138	LYS	1	0.894	0.954	9.120	-28.669	-28.669	0.000	0.000	0.000	0.000
115	A	139	TYR	0	-0.035	-0.037	7.480	1.627	1.627	0.000	0.000	0.000	0.000
116	A	140	TYR	0	0.060	-0.035	10.607	1.545	1.545	0.000	0.000	0.000	0.000
117	A	141	LYS	1	0.891	0.966	11.985	-25.963	-25.963	0.000	0.000	0.000	0.000
118	A	142	ALA	0	0.022	0.023	15.739	-1.129	-1.129	0.000	0.000	0.000	0.000
119	A	143	GLU	-1	-0.954	-0.971	17.999	14.901	14.901	0.000	0.000	0.000	0.000
120	A	144	PRO	0	-0.030	-0.001	20.760	-0.446	-0.446	0.000	0.000	0.000	0.000
121	A	145	GLN	0	0.007	0.005	23.664	0.203	0.203	0.000	0.000	0.000	0.000
122	A	146	LYS	1	0.918	0.964	27.039	-10.506	-10.506	0.000	0.000	0.000	0.000
123	A	147	VAL	0	0.032	0.034	30.335	-0.160	-0.160	0.000	0.000	0.000	0.000
124	A	148	ASN	0	-0.014	-0.031	33.237	0.042	0.042	0.000	0.000	0.000	0.000
125	A	149	PHE	0	0.030	0.016	31.091	-0.129	-0.129	0.000	0.000	0.000	0.000
126	A	150	LYS	1	0.900	0.947	36.759	-8.627	-8.627	0.000	0.000	0.000	0.000
127	A	151	THR	0	-0.020	-0.004	39.658	-0.118	-0.118	0.000	0.000	0.000	0.000
128	A	152	ALA	0	0.013	0.016	39.885	-0.189	-0.189	0.000	0.000	0.000	0.000
129	A	153	PRO	0	0.054	0.042	38.062	0.212	0.212	0.000	0.000	0.000	0.000
130	A	154	GLU	-1	-0.804	-0.930	37.767	8.231	8.231	0.000	0.000	0.000	0.000
131	A	155	GLN	0	-0.025	-0.005	38.584	0.057	0.057	0.000	0.000	0.000	0.000
132	A	156	SER	0	0.045	0.024	34.411	0.251	0.251	0.000	0.000	0.000	0.000
133	A	157	ARG	1	0.811	0.903	34.089	-8.125	-8.125	0.000	0.000	0.000	0.000
134	A	158	LYS	1	0.917	0.955	34.617	-7.496	-7.496	0.000	0.000	0.000	0.000
135	A	159	GLU	-1	-0.936	-0.958	32.538	9.736	9.736	0.000	0.000	0.000	0.000
136	A	160	ILE	0	0.000	-0.002	29.109	0.299	0.299	0.000	0.000	0.000	0.000
137	A	161	ASN	0	-0.011	-0.018	30.510	0.529	0.529	0.000	0.000	0.000	0.000
138	A	162	THR	0	-0.038	-0.014	32.567	-0.046	-0.046	0.000	0.000	0.000	0.000
139	A	163	TRP	0	-0.019	0.000	22.614	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	164	VAL	0	0.022	-0.007	27.065	0.331	0.331	0.000	0.000	0.000	0.000
141	A	165	GLU	-1	-0.892	-0.915	28.416	9.608	9.608	0.000	0.000	0.000	0.000
142	A	166	LYS	1	0.937	0.962	29.882	-9.765	-9.765	0.000	0.000	0.000	0.000
143	A	167	GLN	0	-0.026	-0.002	23.284	-0.182	-0.182	0.000	0.000	0.000	0.000
144	A	168	THR	0	-0.030	-0.025	25.292	0.342	0.342	0.000	0.000	0.000	0.000
145	A	169	GLU	-1	-0.863	-0.944	27.042	11.244	11.244	0.000	0.000	0.000	0.000
146	A	170	SER	0	-0.049	-0.042	29.457	-0.384	-0.384	0.000	0.000	0.000	0.000
147	A	171	LYS	1	0.892	0.958	29.606	-10.459	-10.459	0.000	0.000	0.000	0.000
148	A	172	ILE	0	-0.003	0.016	27.301	-0.119	-0.119	0.000	0.000	0.000	0.000
149	A	173	LYS	1	0.938	0.988	31.352	-8.953	-8.953	0.000	0.000	0.000	0.000
150	A	174	ASN	0	-0.089	-0.071	34.160	0.018	0.018	0.000	0.000	0.000	0.000
151	A	175	LEU	0	0.065	0.064	28.186	-0.111	-0.111	0.000	0.000	0.000	0.000
152	A	176	LEU	0	0.017	0.004	30.915	-0.074	-0.074	0.000	0.000	0.000	0.000
153	A	177	SER	0	0.049	0.028	34.010	-0.311	-0.311	0.000	0.000	0.000	0.000
154	A	178	SER	0	0.036	-0.011	37.628	0.112	0.112	0.000	0.000	0.000	0.000
155	A	179	ASP	-1	-0.957	-0.969	39.979	7.854	7.854	0.000	0.000	0.000	0.000
156	A	180	ASP	-1	-0.808	-0.904	34.418	9.329	9.329	0.000	0.000	0.000	0.000
157	A	181	VAL	0	-0.070	-0.043	34.754	0.253	0.253	0.000	0.000	0.000	0.000
158	A	182	LYS	1	0.984	0.981	37.025	-8.060	-8.060	0.000	0.000	0.000	0.000
159	A	183	ALA	0	0.046	0.043	38.341	0.199	0.199	0.000	0.000	0.000	0.000
160	A	184	THR	0	-0.037	-0.017	37.345	0.029	0.029	0.000	0.000	0.000	0.000
161	A	185	THR	0	-0.068	-0.047	34.132	0.176	0.176	0.000	0.000	0.000	0.000
162	A	186	ARG	1	0.940	0.982	32.362	-9.058	-9.058	0.000	0.000	0.000	0.000
163	A	187	LEU	0	0.026	-0.001	25.160	0.213	0.213	0.000	0.000	0.000	0.000
164	A	188	ILE	0	-0.021	-0.003	28.301	-0.180	-0.180	0.000	0.000	0.000	0.000
165	A	189	LEU	0	0.025	0.025	21.403	0.212	0.212	0.000	0.000	0.000	0.000
166	A	190	VAL	0	-0.033	-0.015	24.929	-0.285	-0.285	0.000	0.000	0.000	0.000
167	A	191	ASN	0	0.029	-0.006	21.900	0.696	0.696	0.000	0.000	0.000	0.000
168	A	192	ALA	0	0.039	0.036	23.569	-0.389	-0.389	0.000	0.000	0.000	0.000
169	A	193	ILE	0	-0.028	-0.021	19.268	0.686	0.686	0.000	0.000	0.000	0.000
170	A	194	TYR	0	0.024	0.019	23.412	-0.550	-0.550	0.000	0.000	0.000	0.000
171	A	195	PHE	0	-0.013	-0.005	20.606	0.628	0.628	0.000	0.000	0.000	0.000
172	A	196	LYS	1	0.880	0.941	23.472	-11.746	-11.746	0.000	0.000	0.000	0.000
173	A	197	ALA	0	-0.015	-0.012	22.679	0.723	0.723	0.000	0.000	0.000	0.000
174	A	198	GLU	-1	-0.886	-0.936	24.596	10.332	10.332	0.000	0.000	0.000	0.000
175	A	199	TRP	0	-0.054	-0.041	25.462	0.613	0.613	0.000	0.000	0.000	0.000
176	A	200	GLU	-1	-0.944	-0.968	24.978	12.130	12.130	0.000	0.000	0.000	0.000
177	A	201	VAL	0	0.023	0.025	27.076	-0.268	-0.268	0.000	0.000	0.000	0.000
178	A	202	LYS	1	0.855	0.925	30.645	-9.636	-9.636	0.000	0.000	0.000	0.000
179	A	203	PHE	0	-0.005	0.000	31.813	-0.264	-0.264	0.000	0.000	0.000	0.000
180	A	204	GLN	0	-0.008	-0.005	35.606	0.251	0.251	0.000	0.000	0.000	0.000
181	A	205	ALA	0	0.034	0.012	38.996	-0.105	-0.105	0.000	0.000	0.000	0.000
182	A	206	GLU	-1	-0.906	-0.958	40.703	7.441	7.441	0.000	0.000	0.000	0.000
183	A	207	LYS	1	0.902	0.945	41.266	-7.520	-7.520	0.000	0.000	0.000	0.000
184	A	208	THR	0	-0.053	-0.010	39.427	0.054	0.054	0.000	0.000	0.000	0.000
185	A	209	SER	0	-0.023	-0.005	41.956	-0.226	-0.226	0.000	0.000	0.000	0.000
186	A	210	ILE	0	-0.006	-0.008	43.714	0.150	0.150	0.000	0.000	0.000	0.000
187	A	211	GLN	0	-0.024	-0.022	43.515	-0.144	-0.144	0.000	0.000	0.000	0.000
188	A	212	PRO	0	-0.026	-0.001	44.306	0.111	0.111	0.000	0.000	0.000	0.000
189	A	213	PHE	0	0.022	0.007	36.921	0.068	0.068	0.000	0.000	0.000	0.000
190	A	214	ARG	1	0.808	0.874	42.359	-7.433	-7.433	0.000	0.000	0.000	0.000
191	A	215	LEU	0	0.016	0.010	41.343	0.147	0.147	0.000	0.000	0.000	0.000
192	A	216	SER	0	0.021	0.029	41.800	0.093	0.093	0.000	0.000	0.000	0.000
193	A	217	LYS	1	0.927	0.957	44.484	-6.868	-6.868	0.000	0.000	0.000	0.000
194	A	218	ASN	0	-0.053	-0.029	46.700	0.001	0.001	0.000	0.000	0.000	0.000
195	A	219	LYS	1	0.999	0.996	47.045	-6.580	-6.580	0.000	0.000	0.000	0.000
196	A	220	SER	0	-0.022	-0.004	45.424	0.137	0.137	0.000	0.000	0.000	0.000
197	A	221	LYS	1	0.946	0.976	43.009	-7.244	-7.244	0.000	0.000	0.000	0.000
198	A	222	PRO	0	0.016	0.021	44.257	0.115	0.115	0.000	0.000	0.000	0.000
199	A	223	VAL	0	0.045	0.028	39.002	0.068	0.068	0.000	0.000	0.000	0.000
200	A	224	LYS	1	0.975	0.985	40.503	-7.765	-7.765	0.000	0.000	0.000	0.000
201	A	225	MET	0	-0.024	0.004	39.450	0.313	0.313	0.000	0.000	0.000	0.000
202	A	226	MET	0	-0.003	0.026	33.442	-0.175	-0.175	0.000	0.000	0.000	0.000
203	A	227	TYR	0	-0.031	-0.039	38.137	-0.064	-0.064	0.000	0.000	0.000	0.000
204	A	228	MET	0	-0.031	0.003	32.828	-0.039	-0.039	0.000	0.000	0.000	0.000
205	A	229	ARG	1	0.840	0.936	37.577	-7.398	-7.398	0.000	0.000	0.000	0.000
206	A	230	ASP	-1	-0.801	-0.900	32.943	9.258	9.258	0.000	0.000	0.000	0.000
207	A	231	THR	0	-0.046	-0.029	30.322	-0.176	-0.176	0.000	0.000	0.000	0.000
208	A	232	PHE	0	0.001	0.001	28.010	0.242	0.242	0.000	0.000	0.000	0.000
209	A	233	PRO	0	0.011	0.017	24.429	-0.278	-0.278	0.000	0.000	0.000	0.000
210	A	234	VAL	0	-0.004	-0.015	27.143	0.031	0.031	0.000	0.000	0.000	0.000
211	A	235	LEU	0	-0.020	0.007	25.932	-0.057	-0.057	0.000	0.000	0.000	0.000
212	A	236	ILE	0	0.005	-0.012	29.140	-0.123	-0.123	0.000	0.000	0.000	0.000
213	A	237	MET	0	0.001	0.006	29.289	-0.035	-0.035	0.000	0.000	0.000	0.000
214	A	238	GLU	-1	-0.887	-0.954	32.371	7.934	7.934	0.000	0.000	0.000	0.000
215	A	239	LYS	1	0.906	0.946	33.541	-9.024	-9.024	0.000	0.000	0.000	0.000
216	A	240	MET	0	0.014	0.012	31.019	0.076	0.076	0.000	0.000	0.000	0.000
217	A	241	ASN	0	0.002	0.021	34.402	0.079	0.079	0.000	0.000	0.000	0.000
218	A	242	PHE	0	-0.006	-0.011	28.474	0.026	0.026	0.000	0.000	0.000	0.000
219	A	243	LYS	1	0.927	0.987	32.266	-8.292	-8.292	0.000	0.000	0.000	0.000
220	A	244	MET	0	-0.036	-0.018	24.066	0.114	0.114	0.000	0.000	0.000	0.000
221	A	245	ILE	0	-0.002	0.018	28.460	-0.076	-0.076	0.000	0.000	0.000	0.000
222	A	246	GLU	-1	-0.728	-0.850	21.207	14.364	14.364	0.000	0.000	0.000	0.000
223	A	247	LEU	0	0.018	0.000	25.306	-0.322	-0.322	0.000	0.000	0.000	0.000
224	A	248	PRO	0	-0.004	-0.002	22.584	0.422	0.422	0.000	0.000	0.000	0.000
225	A	249	TYR	0	0.036	0.001	21.735	-0.427	-0.427	0.000	0.000	0.000	0.000
226	A	250	VAL	0	0.065	0.012	23.073	0.260	0.260	0.000	0.000	0.000	0.000
227	A	251	LYS	1	0.909	0.962	20.220	-13.848	-13.848	0.000	0.000	0.000	0.000
228	A	252	ARG	1	0.862	0.925	19.543	-13.247	-13.247	0.000	0.000	0.000	0.000
229	A	253	GLU	-1	-0.889	-0.929	16.441	17.960	17.960	0.000	0.000	0.000	0.000
230	A	254	LEU	0	-0.030	-0.021	16.127	1.141	1.141	0.000	0.000	0.000	0.000
231	A	255	SER	0	-0.007	0.009	18.568	-0.646	-0.646	0.000	0.000	0.000	0.000
232	A	256	MET	0	-0.021	0.013	20.881	0.360	0.360	0.000	0.000	0.000	0.000
233	A	257	PHE	0	-0.003	0.009	19.643	-0.307	-0.307	0.000	0.000	0.000	0.000
234	A	258	ILE	0	-0.019	-0.012	24.595	-0.056	-0.056	0.000	0.000	0.000	0.000
235	A	259	LEU	0	0.002	-0.014	25.628	-0.100	-0.100	0.000	0.000	0.000	0.000
236	A	260	LEU	0	-0.009	-0.011	29.590	-0.164	-0.164	0.000	0.000	0.000	0.000
237	A	261	PRO	0	0.040	0.039	33.399	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	262	ASP	-1	-0.867	-0.945	35.728	8.270	8.270	0.000	0.000	0.000	0.000
239	A	263	ASP	-1	-0.935	-0.978	38.147	7.123	7.123	0.000	0.000	0.000	0.000
240	A	264	ILE	0	-0.009	0.001	39.884	0.122	0.122	0.000	0.000	0.000	0.000
241	A	265	LYS	1	0.865	0.930	41.166	-7.389	-7.389	0.000	0.000	0.000	0.000
242	A	266	ASP	-1	-0.796	-0.884	39.315	7.933	7.933	0.000	0.000	0.000	0.000
243	A	267	GLY	0	-0.062	-0.032	42.823	-0.164	-0.164	0.000	0.000	0.000	0.000
244	A	268	THR	0	-0.040	-0.026	40.609	-0.068	-0.068	0.000	0.000	0.000	0.000
245	A	269	THR	0	0.050	0.020	37.244	-0.069	-0.069	0.000	0.000	0.000	0.000
246	A	270	GLY	0	-0.004	-0.015	39.012	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	271	LEU	0	-0.015	-0.001	32.349	0.107	0.107	0.000	0.000	0.000	0.000
248	A	272	GLU	-1	-0.857	-0.942	34.435	7.987	7.987	0.000	0.000	0.000	0.000
249	A	273	GLN	0	-0.076	-0.053	34.503	-0.187	-0.187	0.000	0.000	0.000	0.000
250	A	274	LEU	0	0.037	0.013	30.799	0.159	0.159	0.000	0.000	0.000	0.000
251	A	275	GLU	-1	-0.822	-0.925	30.338	9.782	9.782	0.000	0.000	0.000	0.000
252	A	276	ARG	1	0.884	0.968	30.960	-8.211	-8.211	0.000	0.000	0.000	0.000
253	A	277	GLU	-1	-0.922	-0.963	30.846	9.223	9.223	0.000	0.000	0.000	0.000
254	A	278	LEU	0	-0.015	0.021	25.496	0.356	0.356	0.000	0.000	0.000	0.000
255	A	279	THR	0	-0.040	-0.014	23.167	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	280	TYR	0	0.048	0.034	15.004	0.280	0.280	0.000	0.000	0.000	0.000
257	A	281	GLU	-1	-0.900	-0.947	19.656	14.083	14.083	0.000	0.000	0.000	0.000
258	A	282	ARG	1	0.973	0.956	20.712	-10.729	-10.729	0.000	0.000	0.000	0.000
259	A	283	LEU	0	-0.031	0.001	20.631	-0.018	-0.018	0.000	0.000	0.000	0.000
260	A	284	SER	0	-0.014	-0.030	17.128	0.193	0.193	0.000	0.000	0.000	0.000
261	A	285	GLU	-1	-0.970	-0.958	19.231	12.765	12.765	0.000	0.000	0.000	0.000
262	A	286	TRP	0	0.006	-0.035	21.214	-0.251	-0.251	0.000	0.000	0.000	0.000
263	A	287	ALA	0	-0.033	-0.009	19.367	-0.225	-0.225	0.000	0.000	0.000	0.000
264	A	288	ASP	-1	-0.853	-0.922	16.631	17.242	17.242	0.000	0.000	0.000	0.000
265	A	289	SER	0	0.014	0.018	19.817	-0.166	-0.166	0.000	0.000	0.000	0.000
266	A	290	LYS	1	0.943	0.960	18.803	-14.242	-14.242	0.000	0.000	0.000	0.000
267	A	291	MET	0	0.003	0.010	24.037	-0.417	-0.417	0.000	0.000	0.000	0.000
268	A	292	MET	0	-0.077	-0.027	22.588	-0.435	-0.435	0.000	0.000	0.000	0.000
269	A	293	THR	0	0.010	-0.003	26.095	0.243	0.243	0.000	0.000	0.000	0.000
270	A	294	GLU	-1	-0.916	-0.955	26.173	11.109	11.109	0.000	0.000	0.000	0.000
271	A	295	THR	0	-0.040	-0.025	29.565	-0.425	-0.425	0.000	0.000	0.000	0.000
272	A	296	LEU	0	0.011	0.028	32.881	0.096	0.096	0.000	0.000	0.000	0.000
273	A	297	VAL	0	-0.024	-0.036	32.760	-0.196	-0.196	0.000	0.000	0.000	0.000
274	A	298	ASP	-1	-0.895	-0.961	35.899	7.505	7.505	0.000	0.000	0.000	0.000
275	A	299	LEU	0	0.002	0.001	32.148	-0.071	-0.071	0.000	0.000	0.000	0.000
276	A	300	HIS	0	-0.020	-0.017	36.512	-0.134	-0.134	0.000	0.000	0.000	0.000
277	A	301	LEU	0	0.058	0.024	30.912	0.090	0.090	0.000	0.000	0.000	0.000
278	A	302	PRO	0	-0.002	-0.001	35.125	-0.081	-0.081	0.000	0.000	0.000	0.000
279	A	303	LYS	1	0.867	0.931	34.805	-8.233	-8.233	0.000	0.000	0.000	0.000
280	A	304	PHE	0	-0.015	-0.016	30.136	-0.178	-0.178	0.000	0.000	0.000	0.000
281	A	305	SER	0	-0.009	-0.001	32.466	0.395	0.395	0.000	0.000	0.000	0.000
282	A	306	LEU	0	-0.031	-0.006	29.458	-0.294	-0.294	0.000	0.000	0.000	0.000
283	A	307	GLU	-1	-0.895	-0.975	30.174	9.727	9.727	0.000	0.000	0.000	0.000
284	A	308	ASP	-1	-0.883	-0.925	29.391	9.944	9.944	0.000	0.000	0.000	0.000
285	A	309	ARG	1	0.846	0.909	29.369	-9.257	-9.257	0.000	0.000	0.000	0.000
286	A	310	ILE	0	-0.007	-0.013	27.429	-0.288	-0.288	0.000	0.000	0.000	0.000
287	A	311	ASP	-1	-0.869	-0.946	29.027	10.307	10.307	0.000	0.000	0.000	0.000
288	A	312	LEU	0	0.020	-0.009	24.537	-0.164	-0.164	0.000	0.000	0.000	0.000
289	A	313	ARG	1	0.904	0.969	28.638	-9.600	-9.600	0.000	0.000	0.000	0.000
290	A	314	ASP	-1	-0.826	-0.939	30.083	9.490	9.490	0.000	0.000	0.000	0.000
291	A	315	THR	0	-0.005	0.005	28.064	-0.162	-0.162	0.000	0.000	0.000	0.000
292	A	316	LEU	0	0.037	0.010	23.962	0.181	0.181	0.000	0.000	0.000	0.000
293	A	317	ARG	1	0.871	0.947	27.449	-9.437	-9.437	0.000	0.000	0.000	0.000
294	A	318	ASN	0	-0.055	-0.020	30.144	-0.259	-0.259	0.000	0.000	0.000	0.000
295	A	319	MET	0	-0.045	-0.004	23.532	-0.076	-0.076	0.000	0.000	0.000	0.000
296	A	320	GLY	0	0.068	0.051	26.292	0.305	0.305	0.000	0.000	0.000	0.000
297	A	321	MET	0	-0.057	-0.005	23.727	0.205	0.205	0.000	0.000	0.000	0.000
298	A	322	THR	0	0.025	0.000	26.687	-0.401	-0.401	0.000	0.000	0.000	0.000
299	A	323	THR	0	-0.054	-0.069	28.002	-0.363	-0.363	0.000	0.000	0.000	0.000
300	A	324	ALA	0	0.028	0.010	25.309	-0.183	-0.183	0.000	0.000	0.000	0.000
301	A	325	PHE	0	-0.016	-0.010	26.782	-0.111	-0.111	0.000	0.000	0.000	0.000
302	A	326	THR	0	-0.044	-0.014	30.514	-0.501	-0.501	0.000	0.000	0.000	0.000
303	A	327	THR	0	-0.014	-0.027	32.350	0.238	0.238	0.000	0.000	0.000	0.000
304	A	328	ASN	0	-0.009	-0.009	32.819	-0.064	-0.064	0.000	0.000	0.000	0.000
305	A	329	ALA	0	-0.027	0.018	28.259	0.251	0.251	0.000	0.000	0.000	0.000
306	A	330	ASP	-1	-0.860	-0.951	26.412	11.223	11.223	0.000	0.000	0.000	0.000
307	A	331	PHE	0	0.026	0.005	22.596	0.513	0.513	0.000	0.000	0.000	0.000
308	A	332	ARG	1	0.908	0.952	25.122	-10.629	-10.629	0.000	0.000	0.000	0.000
309	A	333	GLY	0	-0.032	0.002	21.303	0.071	0.071	0.000	0.000	0.000	0.000
310	A	334	MET	0	-0.037	-0.020	21.770	0.247	0.247	0.000	0.000	0.000	0.000
311	A	335	THR	0	-0.038	-0.006	23.618	-0.311	-0.311	0.000	0.000	0.000	0.000
312	A	336	ASP	-1	-0.872	-0.937	27.363	10.520	10.520	0.000	0.000	0.000	0.000
313	A	337	LYS	1	0.896	0.957	29.672	-9.414	-9.414	0.000	0.000	0.000	0.000
314	A	338	LYS	1	0.933	0.975	30.394	-9.672	-9.672	0.000	0.000	0.000	0.000
315	A	339	ASP	-1	-0.824	-0.921	31.599	9.390	9.390	0.000	0.000	0.000	0.000
316	A	340	LEU	0	-0.019	0.015	26.994	-0.216	-0.216	0.000	0.000	0.000	0.000
317	A	341	ALA	0	0.025	0.019	29.435	0.197	0.197	0.000	0.000	0.000	0.000
318	A	342	ILE	0	0.011	0.004	24.288	-0.078	-0.078	0.000	0.000	0.000	0.000
319	A	343	SER	0	-0.070	-0.033	28.757	-0.459	-0.459	0.000	0.000	0.000	0.000
320	A	344	LYS	1	0.885	0.947	30.130	-9.606	-9.606	0.000	0.000	0.000	0.000
321	A	345	VAL	0	0.030	0.024	25.032	0.350	0.350	0.000	0.000	0.000	0.000
322	A	346	ILE	0	-0.044	-0.014	27.530	-0.246	-0.246	0.000	0.000	0.000	0.000
323	A	347	HIS	0	0.027	0.008	22.706	0.172	0.172	0.000	0.000	0.000	0.000
324	A	348	GLN	0	0.008	-0.001	26.028	-0.588	-0.588	0.000	0.000	0.000	0.000
325	A	349	SER	0	-0.019	0.000	24.260	0.501	0.501	0.000	0.000	0.000	0.000
326	A	350	PHE	0	0.025	0.020	26.276	-0.321	-0.321	0.000	0.000	0.000	0.000
327	A	351	VAL	0	-0.012	-0.019	24.674	0.474	0.474	0.000	0.000	0.000	0.000
328	A	352	ALA	0	0.000	0.015	27.786	-0.386	-0.386	0.000	0.000	0.000	0.000
329	A	353	VAL	0	0.005	0.007	28.822	0.425	0.425	0.000	0.000	0.000	0.000
330	A	354	ASP	-1	-0.768	-0.901	30.971	8.492	8.492	0.000	0.000	0.000	0.000
331	A	355	GLU	-1	-0.796	-0.943	32.559	8.449	8.449	0.000	0.000	0.000	0.000
332	A	356	LYS	1	0.914	0.957	31.478	-9.431	-9.431	0.000	0.000	0.000	0.000
333	A	357	GLY	0	0.080	0.042	28.501	0.372	0.372	0.000	0.000	0.000	0.000
334	A	358	THR	0	-0.046	-0.001	25.985	-0.073	-0.073	0.000	0.000	0.000	0.000
335	A	359	GLU	-1	-0.925	-0.964	29.164	10.093	10.093	0.000	0.000	0.000	0.000
336	A	360	ALA	0	0.017	0.009	32.409	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	361	ALA	0	-0.054	-0.030	35.876	0.100	0.100	0.000	0.000	0.000	0.000
338	A	362	ALA	0	-0.010	0.002	37.521	-0.212	-0.212	0.000	0.000	0.000	0.000
339	A	378	VAL	0	-0.029	-0.025	39.359	0.015	0.015	0.000	0.000	0.000	0.000
340	A	379	LEU	0	0.038	0.040	34.943	-0.209	-0.209	0.000	0.000	0.000	0.000
341	A	380	LYS	1	0.959	0.962	38.187	-6.928	-6.928	0.000	0.000	0.000	0.000
342	A	381	PHE	0	0.012	0.017	31.583	-0.024	-0.024	0.000	0.000	0.000	0.000
343	A	382	LYS	1	0.957	0.968	36.784	-7.142	-7.142	0.000	0.000	0.000	0.000
344	A	383	VAL	0	0.003	0.009	33.530	-0.067	-0.067	0.000	0.000	0.000	0.000
345	A	384	ASP	-1	-0.845	-0.917	36.806	7.507	7.507	0.000	0.000	0.000	0.000
346	A	385	HIS	1	0.846	0.922	37.477	-8.467	-8.467	0.000	0.000	0.000	0.000
347	A	386	PRO	0	-0.014	-0.004	36.129	0.234	0.234	0.000	0.000	0.000	0.000
348	A	387	PHE	0	-0.013	-0.011	30.539	-0.030	-0.030	0.000	0.000	0.000	0.000
349	A	388	HIS	0	0.000	0.004	27.761	0.326	0.326	0.000	0.000	0.000	0.000
350	A	389	PHE	0	-0.008	-0.011	25.964	-0.059	-0.059	0.000	0.000	0.000	0.000
351	A	390	PHE	0	0.015	-0.003	19.273	0.285	0.285	0.000	0.000	0.000	0.000
352	A	391	ILE	0	-0.013	0.021	19.594	-0.038	-0.038	0.000	0.000	0.000	0.000
353	A	392	ARG	1	0.855	0.925	15.510	-16.557	-16.557	0.000	0.000	0.000	0.000
354	A	393	HIS	0	0.069	0.086	10.070	0.235	0.235	0.000	0.000	0.000	0.000
355	A	394	ASN	0	-0.003	-0.048	13.204	1.283	1.283	0.000	0.000	0.000	0.000
356	A	395	LYS	1	0.901	0.957	8.791	-25.044	-25.044	0.000	0.000	0.000	0.000
357	A	396	SER	0	-0.007	-0.064	8.218	0.597	0.597	0.000	0.000	0.000	0.000
358	A	397	LYS	1	0.942	0.982	9.439	-20.310	-20.310	0.000	0.000	0.000	0.000
359	A	398	THR	0	0.043	0.035	10.481	-0.330	-0.330	0.000	0.000	0.000	0.000
360	A	399	ILE	0	0.004	0.006	12.975	-0.893	-0.893	0.000	0.000	0.000	0.000
361	A	400	LEU	0	-0.014	-0.013	14.641	0.524	0.524	0.000	0.000	0.000	0.000
362	A	401	PHE	0	-0.017	-0.019	17.678	-0.366	-0.366	0.000	0.000	0.000	0.000
363	A	402	PHE	0	0.048	0.016	21.365	0.286	0.286	0.000	0.000	0.000	0.000
364	A	403	GLY	0	0.038	0.011	23.448	-0.113	-0.113	0.000	0.000	0.000	0.000
365	A	404	ARG	1	0.811	0.925	27.159	-9.351	-9.351	0.000	0.000	0.000	0.000
366	A	405	PHE	0	-0.010	0.001	30.489	-0.209	-0.209	0.000	0.000	0.000	0.000
367	A	406	CYS	0	-0.046	-0.030	32.962	-0.318	-0.318	0.000	0.000	0.000	0.000
368	A	408	PRO	0	0.017	0.003	38.102	0.082	0.082	0.000	0.000	0.000	0.000
369	A	409	VAL	0	0.016	0.023	36.146	-0.164	-0.164	0.000	0.000	0.000	0.000
370	A	410	GLU	-1	-0.992	-0.994	39.295	7.573	7.573	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:GLU)