FMO DATABASE

FMODB ID: MNRVZ

Calculation Name: 5HDF-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HDF

Chain ID: B

ChEMBL ID:

UniProt ID: L7PIJ2

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	318
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4808973.866468
FMO2-HF: Nuclear repulsion	4686925.295123
FMO2-HF: Total energy	-122048.571345
FMO2-MP2: Total energy	-122403.414375

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:61:SER)

Summations of interaction energy for fragment #1(B:61: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.
-1.3	0.368	-0.008	-0.732	-0.926	0.002

Interaction energy analysis for fragmet #1(B:61:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.026

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	63	ILE	0	-0.014	0.001	3.858	-2.237	-0.937	-0.015	-0.657	-0.627	0.002
4	B	64	CYS	0	-0.062	-0.028	6.301	0.708	0.708	0.000	0.000	0.000	0.000
5	B	65	ARG	1	0.891	0.924	8.584	0.838	0.838	0.000	0.000	0.000	0.000
6	B	66	ALA	0	0.060	0.051	11.935	0.060	0.060	0.000	0.000	0.000	0.000
7	B	67	THR	0	-0.091	-0.044	14.608	-0.065	-0.065	0.000	0.000	0.000	0.000
8	B	68	THR	0	-0.006	-0.015	18.195	0.040	0.040	0.000	0.000	0.000	0.000
9	B	69	VAL	0	-0.010	0.001	21.867	-0.025	-0.025	0.000	0.000	0.000	0.000
10	B	70	GLU	-1	-0.848	-0.894	24.387	0.005	0.005	0.000	0.000	0.000	0.000
11	B	71	VAL	0	-0.001	0.005	26.319	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	72	THR	0	-0.012	-0.040	29.530	0.001	0.001	0.000	0.000	0.000	0.000
13	B	73	LEU	0	0.006	0.004	32.040	0.009	0.009	0.000	0.000	0.000	0.000
14	B	74	GLY	0	0.055	0.038	34.435	-0.004	-0.004	0.000	0.000	0.000	0.000
15	B	75	LYS	1	0.880	0.929	38.146	-0.021	-0.021	0.000	0.000	0.000	0.000
16	B	76	GLY	0	-0.012	-0.007	37.286	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	77	THR	0	-0.054	-0.028	31.668	0.000	0.000	0.000	0.000	0.000	0.000
18	B	78	GLY	0	0.018	0.011	30.733	0.002	0.002	0.000	0.000	0.000	0.000
19	B	79	LYS	1	0.852	0.924	25.339	0.009	0.009	0.000	0.000	0.000	0.000
20	B	80	MET	0	0.064	0.045	22.707	0.015	0.015	0.000	0.000	0.000	0.000
21	B	81	TRP	0	-0.003	-0.012	14.568	-0.021	-0.021	0.000	0.000	0.000	0.000
22	B	82	GLY	0	0.039	0.003	17.772	0.032	0.032	0.000	0.000	0.000	0.000
23	B	83	GLU	-1	-0.935	-0.961	11.033	0.037	0.037	0.000	0.000	0.000	0.000
24	B	84	LEU	0	-0.021	0.019	13.337	0.062	0.062	0.000	0.000	0.000	0.000
25	B	86	ARG	1	0.933	0.946	8.689	0.755	0.755	0.000	0.000	0.000	0.000
26	B	87	PRO	0	0.050	0.038	6.030	-0.582	-0.582	0.000	0.000	0.000	0.000
27	B	88	ALA	0	-0.008	-0.005	4.456	-0.300	-0.170	-0.001	-0.028	-0.101	0.000
28	B	89	GLY	0	-0.041	-0.017	6.118	0.514	0.514	0.000	0.000	0.000	0.000
29	B	90	SER	0	-0.033	-0.020	9.248	0.396	0.396	0.000	0.000	0.000	0.000
30	B	91	SER	0	-0.013	-0.031	11.156	-0.110	-0.110	0.000	0.000	0.000	0.000
31	B	92	PRO	0	-0.035	0.000	11.842	0.036	0.036	0.000	0.000	0.000	0.000
32	B	93	ASP	-1	-0.834	-0.919	14.719	-0.134	-0.134	0.000	0.000	0.000	0.000
33	B	94	THR	0	-0.059	-0.045	17.253	0.004	0.004	0.000	0.000	0.000	0.000
34	B	95	VAL	0	-0.051	-0.012	15.234	0.016	0.016	0.000	0.000	0.000	0.000
35	B	96	VAL	0	0.019	0.003	15.534	0.003	0.003	0.000	0.000	0.000	0.000
36	B	97	THR	0	0.009	0.001	16.086	0.022	0.022	0.000	0.000	0.000	0.000
37	B	98	MET	0	-0.052	-0.021	15.404	0.046	0.046	0.000	0.000	0.000	0.000
38	B	99	VAL	0	0.042	0.023	18.712	0.001	0.001	0.000	0.000	0.000	0.000
39	B	100	HIS	0	0.000	0.024	20.279	0.009	0.009	0.000	0.000	0.000	0.000
40	B	101	GLY	0	0.064	0.033	22.010	-0.026	-0.026	0.000	0.000	0.000	0.000
41	B	102	ALA	0	0.016	0.004	25.303	0.003	0.003	0.000	0.000	0.000	0.000
42	B	103	THR	0	-0.012	-0.002	27.260	0.012	0.012	0.000	0.000	0.000	0.000
43	B	104	TYR	0	-0.013	-0.015	21.711	0.016	0.016	0.000	0.000	0.000	0.000
44	B	105	ASN	0	0.020	0.001	19.322	0.015	0.015	0.000	0.000	0.000	0.000
45	B	106	HIS	1	0.902	0.922	14.114	-0.341	-0.341	0.000	0.000	0.000	0.000
46	B	107	ASN	0	-0.042	-0.033	15.205	0.127	0.127	0.000	0.000	0.000	0.000
47	B	108	TYR	0	0.017	0.015	15.903	0.071	0.071	0.000	0.000	0.000	0.000
48	B	109	TRP	0	0.010	-0.009	15.268	0.053	0.053	0.000	0.000	0.000	0.000
49	B	110	ASP	-1	-0.830	-0.870	9.633	1.381	1.381	0.000	0.000	0.000	0.000
50	B	111	PHE	0	0.040	0.024	12.353	-0.007	-0.007	0.000	0.000	0.000	0.000
51	B	112	PRO	0	0.034	0.008	11.350	0.180	0.180	0.000	0.000	0.000	0.000
52	B	113	TYR	0	-0.087	-0.043	12.137	0.102	0.102	0.000	0.000	0.000	0.000
53	B	114	GLN	0	-0.021	-0.032	12.122	0.006	0.006	0.000	0.000	0.000	0.000
54	B	115	PRO	0	0.066	0.050	7.973	-0.022	-0.022	0.000	0.000	0.000	0.000
55	B	116	ASP	-1	-0.845	-0.914	6.317	2.899	2.899	0.000	0.000	0.000	0.000
56	B	117	LYS	1	0.818	0.935	9.201	-0.755	-0.755	0.000	0.000	0.000	0.000
57	B	118	TYR	0	0.020	0.002	12.822	-0.109	-0.109	0.000	0.000	0.000	0.000
58	B	119	SER	0	-0.064	-0.033	9.412	-0.098	-0.098	0.000	0.000	0.000	0.000
59	B	120	PHE	0	0.077	0.028	10.643	0.186	0.186	0.000	0.000	0.000	0.000
60	B	121	ARG	1	0.837	0.893	5.610	-1.190	-1.190	0.000	0.000	0.000	0.000
61	B	122	LYS	1	0.845	0.893	3.442	-4.657	-4.419	0.008	-0.047	-0.198	0.000
62	B	123	MET	0	-0.025	0.008	7.448	0.438	0.438	0.000	0.000	0.000	0.000
63	B	124	LEU	0	0.045	0.011	9.960	-0.045	-0.045	0.000	0.000	0.000	0.000
64	B	125	ASN	0	-0.044	-0.036	6.565	-0.053	-0.053	0.000	0.000	0.000	0.000
65	B	126	GLY	0	-0.030	-0.017	6.442	0.028	0.028	0.000	0.000	0.000	0.000
66	B	127	ALA	0	-0.050	-0.020	7.228	-0.430	-0.430	0.000	0.000	0.000	0.000
67	B	128	GLY	0	0.026	0.022	9.739	-0.177	-0.177	0.000	0.000	0.000	0.000
68	B	129	TYR	0	-0.011	-0.043	11.026	-0.186	-0.186	0.000	0.000	0.000	0.000
69	B	130	ALA	0	0.004	0.009	10.913	0.068	0.068	0.000	0.000	0.000	0.000
70	B	131	THR	0	-0.008	0.002	10.945	0.146	0.146	0.000	0.000	0.000	0.000
71	B	132	PHE	0	0.008	-0.008	12.972	-0.072	-0.072	0.000	0.000	0.000	0.000
72	B	133	VAL	0	0.003	0.011	12.997	0.033	0.033	0.000	0.000	0.000	0.000
73	B	134	VAL	0	0.026	0.001	15.773	-0.033	-0.033	0.000	0.000	0.000	0.000
74	B	135	ASP	-1	-0.749	-0.842	19.020	0.288	0.288	0.000	0.000	0.000	0.000
75	B	136	ARG	1	0.781	0.841	21.314	-0.164	-0.164	0.000	0.000	0.000	0.000
76	B	137	LEU	0	0.035	0.022	24.808	0.003	0.003	0.000	0.000	0.000	0.000
77	B	138	GLY	0	-0.001	-0.005	27.702	0.005	0.005	0.000	0.000	0.000	0.000
78	B	139	THR	0	-0.116	-0.067	24.335	0.016	0.016	0.000	0.000	0.000	0.000
79	B	140	GLY	0	0.023	-0.004	22.035	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	141	ASN	0	-0.134	-0.076	19.283	-0.023	-0.023	0.000	0.000	0.000	0.000
81	B	142	SER	0	-0.031	-0.025	22.636	-0.032	-0.032	0.000	0.000	0.000	0.000
82	B	143	THR	0	-0.042	-0.027	24.865	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	144	VAL	0	-0.007	0.002	28.584	0.009	0.009	0.000	0.000	0.000	0.000
84	B	145	PRO	0	0.017	0.032	30.920	-0.005	-0.005	0.000	0.000	0.000	0.000
85	B	146	PRO	0	0.025	0.009	34.254	0.007	0.007	0.000	0.000	0.000	0.000
86	B	147	SER	0	-0.020	-0.044	35.449	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	148	SER	0	-0.015	-0.013	36.526	0.001	0.001	0.000	0.000	0.000	0.000
88	B	149	GLU	-1	-0.986	-1.000	36.047	0.036	0.036	0.000	0.000	0.000	0.000
89	B	150	LEU	0	-0.023	-0.007	31.116	-0.003	-0.003	0.000	0.000	0.000	0.000
90	B	151	ASN	0	0.030	0.002	33.720	-0.002	-0.002	0.000	0.000	0.000	0.000
91	B	152	LEU	0	0.053	0.035	31.347	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	153	THR	0	0.026	0.020	32.564	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	154	VAL	0	-0.045	-0.016	32.746	-0.005	-0.005	0.000	0.000	0.000	0.000
94	B	155	GLU	-1	-0.767	-0.871	27.813	0.110	0.110	0.000	0.000	0.000	0.000
95	B	156	ALA	0	0.008	0.018	28.882	0.002	0.002	0.000	0.000	0.000	0.000
96	B	157	ARG	1	0.840	0.912	30.005	-0.022	-0.022	0.000	0.000	0.000	0.000
97	B	158	GLN	0	-0.019	-0.026	27.972	0.001	0.001	0.000	0.000	0.000	0.000
98	B	159	MET	0	-0.003	-0.001	22.040	-0.004	-0.004	0.000	0.000	0.000	0.000
99	B	160	HIS	0	-0.001	-0.003	25.742	-0.010	-0.010	0.000	0.000	0.000	0.000
100	B	161	GLU	-1	-0.802	-0.860	27.783	0.003	0.003	0.000	0.000	0.000	0.000
101	B	162	VAL	0	-0.002	-0.003	21.615	-0.017	-0.017	0.000	0.000	0.000	0.000
102	B	163	VAL	0	-0.006	0.006	23.375	-0.018	-0.018	0.000	0.000	0.000	0.000
103	B	164	GLN	0	-0.023	-0.032	24.531	-0.028	-0.028	0.000	0.000	0.000	0.000
104	B	165	GLY	0	-0.027	0.002	24.446	-0.019	-0.019	0.000	0.000	0.000	0.000
105	B	166	LEU	0	-0.016	-0.004	18.296	-0.028	-0.028	0.000	0.000	0.000	0.000
106	B	167	ARG	1	0.791	0.864	21.820	-0.016	-0.016	0.000	0.000	0.000	0.000
107	B	168	THR	0	-0.064	-0.056	24.280	-0.018	-0.018	0.000	0.000	0.000	0.000
108	B	169	GLY	0	0.014	0.007	21.913	-0.010	-0.010	0.000	0.000	0.000	0.000
109	B	170	ARG	1	0.834	0.918	21.971	0.056	0.056	0.000	0.000	0.000	0.000
110	B	171	ILE	0	0.007	0.024	18.549	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	172	GLY	0	0.059	0.004	16.949	0.002	0.002	0.000	0.000	0.000	0.000
112	B	173	GLY	0	-0.054	-0.010	17.368	-0.076	-0.076	0.000	0.000	0.000	0.000
113	B	174	THR	0	-0.054	-0.048	16.923	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	175	GLY	0	0.023	0.032	19.968	0.018	0.018	0.000	0.000	0.000	0.000
115	B	176	PHE	0	-0.032	-0.013	15.326	-0.043	-0.043	0.000	0.000	0.000	0.000
116	B	177	GLY	0	0.032	0.027	20.878	0.021	0.021	0.000	0.000	0.000	0.000
117	B	178	LYS	1	0.862	0.937	21.157	0.032	0.032	0.000	0.000	0.000	0.000
118	B	179	VAL	0	-0.016	-0.017	20.706	-0.006	-0.006	0.000	0.000	0.000	0.000
119	B	180	VAL	0	-0.006	0.014	19.757	0.004	0.004	0.000	0.000	0.000	0.000
120	B	181	LEU	0	-0.017	-0.005	20.655	0.006	0.006	0.000	0.000	0.000	0.000
121	B	182	ALA	0	0.016	0.007	19.393	0.002	0.002	0.000	0.000	0.000	0.000
122	B	183	GLY	0	0.026	0.020	21.527	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	184	TYR	0	-0.002	0.006	22.147	0.018	0.018	0.000	0.000	0.000	0.000
124	B	185	SER	0	0.006	0.009	24.122	-0.016	-0.016	0.000	0.000	0.000	0.000
125	B	186	LEU	0	0.047	0.005	27.623	-0.007	-0.007	0.000	0.000	0.000	0.000
126	B	187	GLY	0	0.035	0.027	25.137	-0.013	-0.013	0.000	0.000	0.000	0.000
127	B	188	SER	0	-0.029	-0.023	26.161	-0.004	-0.004	0.000	0.000	0.000	0.000
128	B	189	ALA	0	0.043	0.047	27.337	-0.012	-0.012	0.000	0.000	0.000	0.000
129	B	190	VAL	0	-0.001	0.000	27.365	-0.010	-0.010	0.000	0.000	0.000	0.000
130	B	191	THR	0	-0.040	-0.028	25.068	-0.011	-0.011	0.000	0.000	0.000	0.000
131	B	192	SER	0	-0.013	-0.025	27.304	-0.010	-0.010	0.000	0.000	0.000	0.000
132	B	193	ILE	0	0.031	0.009	30.597	-0.010	-0.010	0.000	0.000	0.000	0.000
133	B	194	GLH	0	-0.052	-0.044	27.298	-0.007	-0.007	0.000	0.000	0.000	0.000
134	B	195	ALA	0	0.030	0.013	28.667	-0.011	-0.011	0.000	0.000	0.000	0.000
135	B	196	SER	0	-0.052	-0.038	30.405	-0.012	-0.012	0.000	0.000	0.000	0.000
136	B	197	THR	0	-0.055	-0.032	33.657	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	198	PHE	0	-0.063	-0.046	31.271	-0.008	-0.008	0.000	0.000	0.000	0.000
138	B	199	HIS	1	0.775	0.887	31.885	-0.047	-0.047	0.000	0.000	0.000	0.000
139	B	200	ASP	-1	-0.718	-0.811	29.049	0.020	0.020	0.000	0.000	0.000	0.000
140	B	201	VAL	0	-0.019	-0.001	24.861	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	202	ASP	-1	-0.756	-0.861	24.427	0.013	0.013	0.000	0.000	0.000	0.000
142	B	203	ALA	0	0.002	0.001	23.772	0.003	0.003	0.000	0.000	0.000	0.000
143	B	204	VAL	0	-0.010	-0.009	24.630	0.004	0.004	0.000	0.000	0.000	0.000
144	B	205	LEU	0	-0.015	-0.006	19.735	0.004	0.004	0.000	0.000	0.000	0.000
145	B	206	ILE	0	0.013	0.011	23.674	0.012	0.012	0.000	0.000	0.000	0.000
146	B	207	THR	0	-0.030	-0.041	21.928	0.016	0.016	0.000	0.000	0.000	0.000
147	B	208	ALA	0	0.012	0.003	25.277	-0.008	-0.008	0.000	0.000	0.000	0.000
148	B	209	LEU	0	-0.004	-0.015	27.525	-0.006	-0.006	0.000	0.000	0.000	0.000
149	B	210	GLY	0	-0.003	0.001	30.446	0.001	0.001	0.000	0.000	0.000	0.000
150	B	211	HIS	1	0.775	0.863	33.656	-0.105	-0.105	0.000	0.000	0.000	0.000
151	B	212	TYR	0	-0.010	0.008	37.013	-0.010	-0.010	0.000	0.000	0.000	0.000
152	B	213	ASN	0	0.020	0.004	36.590	0.004	0.004	0.000	0.000	0.000	0.000
153	B	214	ASN	0	-0.006	0.000	37.022	-0.012	-0.012	0.000	0.000	0.000	0.000
154	B	215	PRO	0	0.020	0.016	38.637	0.004	0.004	0.000	0.000	0.000	0.000
155	B	216	ALA	0	0.011	0.010	41.026	0.000	0.000	0.000	0.000	0.000	0.000
156	B	217	GLY	0	0.022	0.015	37.001	0.002	0.002	0.000	0.000	0.000	0.000
157	B	218	THR	0	-0.018	-0.036	36.598	0.006	0.006	0.000	0.000	0.000	0.000
158	B	219	GLN	0	-0.062	-0.042	37.646	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	220	ALA	0	0.039	0.029	37.244	0.000	0.000	0.000	0.000	0.000	0.000
160	B	221	ILE	0	-0.003	-0.006	33.020	0.005	0.005	0.000	0.000	0.000	0.000
161	B	222	ILE	0	-0.014	0.001	35.762	0.001	0.001	0.000	0.000	0.000	0.000
162	B	223	ASP	-1	-0.840	-0.899	38.744	0.105	0.105	0.000	0.000	0.000	0.000
163	B	224	ASN	0	-0.109	-0.063	35.098	0.001	0.001	0.000	0.000	0.000	0.000
164	B	225	GLY	0	0.030	0.030	35.417	0.009	0.009	0.000	0.000	0.000	0.000
165	B	226	LEU	0	-0.060	-0.040	35.224	-0.007	-0.007	0.000	0.000	0.000	0.000
166	B	227	SER	0	0.089	0.052	35.332	0.005	0.005	0.000	0.000	0.000	0.000
167	B	228	PRO	0	0.006	-0.008	31.749	0.005	0.005	0.000	0.000	0.000	0.000
168	B	229	ASN	0	0.037	0.014	33.412	0.005	0.005	0.000	0.000	0.000	0.000
169	B	230	ASP	-1	-0.867	-0.945	36.254	0.098	0.098	0.000	0.000	0.000	0.000
170	B	231	ASP	-1	-0.772	-0.891	30.391	0.182	0.182	0.000	0.000	0.000	0.000
171	B	232	PRO	0	-0.068	-0.038	31.162	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	233	VAL	0	-0.025	0.009	25.441	0.003	0.003	0.000	0.000	0.000	0.000
173	B	234	LEU	0	-0.077	-0.041	27.040	0.005	0.005	0.000	0.000	0.000	0.000
174	B	235	LYS	1	0.878	0.947	29.639	-0.128	-0.128	0.000	0.000	0.000	0.000
175	B	236	ASP	-1	-0.910	-0.949	30.597	0.113	0.113	0.000	0.000	0.000	0.000
176	B	237	ARG	1	0.771	0.898	24.094	-0.214	-0.214	0.000	0.000	0.000	0.000
177	B	238	HIS	1	0.880	0.913	27.758	-0.119	-0.119	0.000	0.000	0.000	0.000
178	B	239	HIS	0	0.029	0.047	32.590	0.006	0.006	0.000	0.000	0.000	0.000
179	B	240	TYR	0	-0.012	-0.013	28.695	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	241	ASP	-1	-0.780	-0.858	35.728	0.074	0.074	0.000	0.000	0.000	0.000
181	B	242	ASP	-1	-0.879	-0.958	37.829	0.076	0.076	0.000	0.000	0.000	0.000
182	B	243	GLY	0	-0.016	0.011	38.648	0.002	0.002	0.000	0.000	0.000	0.000
183	B	244	TYR	0	-0.097	-0.066	31.477	0.010	0.010	0.000	0.000	0.000	0.000
184	B	245	ALA	0	-0.036	-0.023	33.894	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	246	THR	0	-0.014	-0.036	29.054	0.011	0.011	0.000	0.000	0.000	0.000
186	B	247	THR	0	0.029	0.039	29.614	-0.005	-0.005	0.000	0.000	0.000	0.000
187	B	248	LYS	1	0.865	0.930	31.427	-0.114	-0.114	0.000	0.000	0.000	0.000
188	B	249	PRO	0	0.015	0.017	30.735	0.008	0.008	0.000	0.000	0.000	0.000
189	B	250	GLY	0	-0.037	-0.007	30.173	-0.010	-0.010	0.000	0.000	0.000	0.000
190	B	251	SER	0	-0.036	-0.041	31.309	0.006	0.006	0.000	0.000	0.000	0.000
191	B	252	ARG	1	0.834	0.892	23.885	-0.273	-0.273	0.000	0.000	0.000	0.000
192	B	253	LYS	1	0.877	0.915	28.599	-0.207	-0.207	0.000	0.000	0.000	0.000
193	B	254	HIS	0	-0.057	-0.021	29.521	-0.005	-0.005	0.000	0.000	0.000	0.000
194	B	255	VAL	0	0.025	-0.010	31.330	0.001	0.001	0.000	0.000	0.000	0.000
195	B	256	PHE	0	0.003	0.016	27.283	-0.004	-0.004	0.000	0.000	0.000	0.000
196	B	257	TYR	0	-0.055	-0.061	24.029	0.009	0.009	0.000	0.000	0.000	0.000
197	B	258	ALA	0	0.070	0.046	28.623	0.004	0.004	0.000	0.000	0.000	0.000
198	B	259	ASP	-1	-0.860	-0.910	31.370	0.181	0.181	0.000	0.000	0.000	0.000
199	B	260	ARG	1	0.785	0.889	28.384	-0.211	-0.211	0.000	0.000	0.000	0.000
200	B	261	PRO	0	-0.018	-0.012	27.330	0.010	0.010	0.000	0.000	0.000	0.000
201	B	262	MET	0	0.005	-0.006	22.569	0.010	0.010	0.000	0.000	0.000	0.000
202	B	263	ASP	-1	-0.756	-0.844	19.386	0.496	0.496	0.000	0.000	0.000	0.000
203	B	264	PRO	0	0.028	-0.006	22.546	0.007	0.007	0.000	0.000	0.000	0.000
204	B	265	GLY	0	0.034	0.026	20.161	-0.015	-0.015	0.000	0.000	0.000	0.000
205	B	266	VAL	0	-0.005	0.014	17.866	0.021	0.021	0.000	0.000	0.000	0.000
206	B	267	LEU	0	-0.009	-0.010	20.062	-0.015	-0.015	0.000	0.000	0.000	0.000
207	B	268	ALA	0	-0.001	0.005	22.566	-0.018	-0.018	0.000	0.000	0.000	0.000
208	B	269	THR	0	-0.005	-0.018	16.752	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	270	ASP	-1	-0.755	-0.820	20.247	0.329	0.329	0.000	0.000	0.000	0.000
210	B	271	GLU	-1	-0.809	-0.902	21.606	0.205	0.205	0.000	0.000	0.000	0.000
211	B	272	LEU	0	-0.025	-0.022	21.977	-0.023	-0.023	0.000	0.000	0.000	0.000
212	B	273	THR	0	-0.096	-0.065	17.976	0.003	0.003	0.000	0.000	0.000	0.000
213	B	274	LYS	1	0.781	0.906	21.244	-0.204	-0.204	0.000	0.000	0.000	0.000
214	B	275	ASP	-1	-0.770	-0.888	23.781	0.204	0.204	0.000	0.000	0.000	0.000
215	B	276	ALA	0	0.007	0.031	25.927	-0.004	-0.004	0.000	0.000	0.000	0.000
216	B	277	ASN	0	-0.052	-0.056	28.204	0.009	0.009	0.000	0.000	0.000	0.000
217	B	278	VAL	0	0.084	0.052	30.724	-0.005	-0.005	0.000	0.000	0.000	0.000
218	B	279	PHE	0	0.008	0.010	33.776	0.000	0.000	0.000	0.000	0.000	0.000
219	B	280	THR	0	0.005	-0.007	35.518	0.001	0.001	0.000	0.000	0.000	0.000
220	B	281	GLU	-1	-0.806	-0.886	31.391	0.114	0.114	0.000	0.000	0.000	0.000
221	B	282	ALA	0	-0.039	-0.021	35.019	0.001	0.001	0.000	0.000	0.000	0.000
222	B	283	ALA	0	-0.032	-0.011	36.057	0.000	0.000	0.000	0.000	0.000	0.000
223	B	284	ASP	-1	-0.853	-0.921	36.742	0.072	0.072	0.000	0.000	0.000	0.000
224	B	285	PRO	0	0.006	-0.007	38.169	0.004	0.004	0.000	0.000	0.000	0.000
225	B	286	LEU	0	-0.019	-0.021	36.652	0.001	0.001	0.000	0.000	0.000	0.000
226	B	287	VAL	0	-0.060	-0.025	33.559	0.005	0.005	0.000	0.000	0.000	0.000
227	B	288	ILE	0	-0.010	-0.006	34.909	0.006	0.006	0.000	0.000	0.000	0.000
228	B	289	ASP	-1	-0.839	-0.916	37.642	0.061	0.061	0.000	0.000	0.000	0.000
229	B	290	PRO	0	-0.016	-0.024	38.400	0.002	0.002	0.000	0.000	0.000	0.000
230	B	291	ALA	0	-0.056	-0.020	39.643	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	292	VAL	0	0.023	0.022	34.565	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	293	SER	0	0.014	-0.004	34.613	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	294	ARG	1	0.858	0.926	35.523	-0.058	-0.058	0.000	0.000	0.000	0.000
234	B	295	ALA	0	-0.012	0.020	37.671	-0.005	-0.005	0.000	0.000	0.000	0.000
235	B	296	ILE	0	-0.053	-0.016	31.007	-0.004	-0.004	0.000	0.000	0.000	0.000
236	B	297	ASP	-1	-0.840	-0.912	33.825	0.043	0.043	0.000	0.000	0.000	0.000
237	B	298	VAL	0	-0.025	-0.003	28.862	-0.005	-0.005	0.000	0.000	0.000	0.000
238	B	299	PRO	0	-0.046	-0.027	27.157	0.007	0.007	0.000	0.000	0.000	0.000
239	B	300	VAL	0	0.027	0.014	27.748	0.007	0.007	0.000	0.000	0.000	0.000
240	B	301	MET	0	-0.053	0.000	23.590	0.008	0.008	0.000	0.000	0.000	0.000
241	B	302	PHE	0	0.003	0.003	26.579	0.005	0.005	0.000	0.000	0.000	0.000
242	B	303	ALA	0	-0.017	-0.005	24.387	0.002	0.002	0.000	0.000	0.000	0.000
243	B	304	LEU	0	0.027	0.003	26.367	0.001	0.001	0.000	0.000	0.000	0.000
244	B	305	GLY	0	0.028	0.025	27.749	0.012	0.012	0.000	0.000	0.000	0.000
245	B	306	ASP	-1	-0.769	-0.910	28.604	0.188	0.188	0.000	0.000	0.000	0.000
246	B	307	ARG	1	0.831	0.909	30.869	-0.188	-0.188	0.000	0.000	0.000	0.000
247	B	308	ASP	-1	-0.780	-0.889	29.809	0.200	0.200	0.000	0.000	0.000	0.000
248	B	309	PRO	0	-0.010	-0.001	30.837	-0.013	-0.013	0.000	0.000	0.000	0.000
249	B	310	LEU	0	0.002	-0.004	30.863	-0.012	-0.012	0.000	0.000	0.000	0.000
250	B	311	MET	0	-0.071	0.003	31.584	-0.012	-0.012	0.000	0.000	0.000	0.000
251	B	312	CYS	0	-0.035	-0.015	33.842	0.000	0.000	0.000	0.000	0.000	0.000
252	B	313	GLY	0	0.006	-0.008	36.092	0.000	0.000	0.000	0.000	0.000	0.000
253	B	314	ASP	-1	-0.917	-0.957	39.736	0.088	0.088	0.000	0.000	0.000	0.000
254	B	315	GLY	0	-0.024	-0.003	43.272	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	316	TYR	0	-0.056	-0.027	39.458	-0.003	-0.003	0.000	0.000	0.000	0.000
256	B	317	GLH	0	0.016	-0.020	34.265	-0.005	-0.005	0.000	0.000	0.000	0.000
257	B	318	ASP	-1	-0.855	-0.917	37.625	0.114	0.114	0.000	0.000	0.000	0.000
258	B	320	SER	0	-0.044	-0.039	35.798	0.004	0.004	0.000	0.000	0.000	0.000
259	B	321	SER	0	0.013	-0.009	35.278	0.000	0.000	0.000	0.000	0.000	0.000
260	B	322	GLN	0	0.046	0.017	30.624	-0.007	-0.007	0.000	0.000	0.000	0.000
261	B	323	ALA	0	0.000	0.003	33.484	-0.003	-0.003	0.000	0.000	0.000	0.000
262	B	324	ALA	0	0.000	0.010	36.561	-0.006	-0.006	0.000	0.000	0.000	0.000
263	B	325	LEU	0	0.044	0.035	31.428	-0.004	-0.004	0.000	0.000	0.000	0.000
264	B	326	ARG	1	0.857	0.920	33.102	-0.109	-0.109	0.000	0.000	0.000	0.000
265	B	327	ALA	0	-0.043	-0.023	35.621	-0.006	-0.006	0.000	0.000	0.000	0.000
266	B	328	GLN	0	0.009	0.011	38.091	0.000	0.000	0.000	0.000	0.000	0.000
267	B	329	GLU	-1	-0.692	-0.793	33.933	0.114	0.114	0.000	0.000	0.000	0.000
268	B	330	ALA	0	0.008	0.011	36.725	-0.004	-0.004	0.000	0.000	0.000	0.000
269	B	331	PRO	0	-0.047	-0.031	37.641	-0.005	-0.005	0.000	0.000	0.000	0.000
270	B	332	PHE	0	-0.042	-0.019	37.176	-0.006	-0.006	0.000	0.000	0.000	0.000
271	B	333	TRP	0	0.042	0.002	31.404	0.000	0.000	0.000	0.000	0.000	0.000
272	B	334	THR	0	-0.018	-0.004	36.189	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	335	SER	0	-0.054	-0.026	37.268	-0.006	-0.006	0.000	0.000	0.000	0.000
274	B	336	ALA	0	0.028	0.036	32.271	-0.004	-0.004	0.000	0.000	0.000	0.000
275	B	337	PRO	0	-0.052	-0.021	31.865	0.001	0.001	0.000	0.000	0.000	0.000
276	B	338	SER	0	-0.061	-0.044	29.041	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	339	PHE	0	0.074	0.035	31.013	0.002	0.002	0.000	0.000	0.000	0.000
278	B	340	ASP	-1	-0.768	-0.843	27.297	0.127	0.127	0.000	0.000	0.000	0.000
279	B	341	VAL	0	-0.010	-0.012	28.872	0.005	0.005	0.000	0.000	0.000	0.000
280	B	342	ILE	0	-0.011	-0.008	23.402	0.001	0.001	0.000	0.000	0.000	0.000
281	B	343	LEU	0	-0.015	-0.005	27.668	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	344	VAL	0	-0.034	-0.018	23.972	0.002	0.002	0.000	0.000	0.000	0.000
283	B	345	GLU	-1	-0.917	-0.956	27.108	0.189	0.189	0.000	0.000	0.000	0.000
284	B	346	ASP	-1	-0.842	-0.921	27.629	0.227	0.227	0.000	0.000	0.000	0.000
285	B	347	ALA	0	-0.016	0.004	25.897	0.014	0.014	0.000	0.000	0.000	0.000
286	B	348	GLY	0	0.015	0.001	27.194	-0.018	-0.018	0.000	0.000	0.000	0.000
287	B	349	HIS	0	0.001	-0.011	26.697	0.014	0.014	0.000	0.000	0.000	0.000
288	B	350	GLY	0	0.043	0.025	23.275	0.008	0.008	0.000	0.000	0.000	0.000
289	B	351	LEU	0	0.024	0.009	22.132	0.035	0.035	0.000	0.000	0.000	0.000
290	B	352	ASN	0	-0.023	-0.013	16.842	0.007	0.007	0.000	0.000	0.000	0.000
291	B	353	LEU	0	-0.012	-0.012	17.251	0.070	0.070	0.000	0.000	0.000	0.000
292	B	354	VAL	0	0.035	0.036	19.551	-0.007	-0.007	0.000	0.000	0.000	0.000
293	B	355	PRO	0	-0.044	-0.031	20.403	0.046	0.046	0.000	0.000	0.000	0.000
294	B	356	ASN	0	0.004	-0.018	20.197	0.052	0.052	0.000	0.000	0.000	0.000
295	B	357	THR	0	-0.016	-0.002	16.931	0.019	0.019	0.000	0.000	0.000	0.000
296	B	358	ARG	1	0.896	0.930	11.488	-0.904	-0.904	0.000	0.000	0.000	0.000
297	B	359	VAL	0	0.053	0.033	17.592	-0.004	-0.004	0.000	0.000	0.000	0.000
298	B	360	TYR	0	0.011	0.000	19.109	-0.040	-0.040	0.000	0.000	0.000	0.000
299	B	361	GLN	0	-0.071	-0.032	13.964	0.074	0.074	0.000	0.000	0.000	0.000
300	B	362	ASP	-1	-0.866	-0.943	15.708	0.549	0.549	0.000	0.000	0.000	0.000
301	B	363	ALA	0	-0.007	0.000	17.727	-0.035	-0.035	0.000	0.000	0.000	0.000
302	B	364	SER	0	-0.019	-0.040	18.531	-0.043	-0.043	0.000	0.000	0.000	0.000
303	B	365	ARG	1	0.731	0.846	13.602	-0.388	-0.388	0.000	0.000	0.000	0.000
304	B	366	ASP	-1	-0.846	-0.924	17.203	0.249	0.249	0.000	0.000	0.000	0.000
305	B	367	TRP	0	-0.065	-0.037	19.892	-0.033	-0.033	0.000	0.000	0.000	0.000
306	B	368	LEU	0	0.015	0.008	16.958	-0.026	-0.026	0.000	0.000	0.000	0.000
307	B	369	ASP	-1	-0.740	-0.833	17.117	0.181	0.181	0.000	0.000	0.000	0.000
308	B	370	ARG	1	0.769	0.881	19.939	-0.156	-0.156	0.000	0.000	0.000	0.000
309	B	371	VAL	0	-0.061	-0.026	22.935	-0.013	-0.013	0.000	0.000	0.000	0.000
310	B	372	VAL	0	-0.035	-0.016	20.292	-0.015	-0.015	0.000	0.000	0.000	0.000
311	B	373	GLY	0	0.026	0.028	19.246	-0.031	-0.031	0.000	0.000	0.000	0.000
312	B	374	HIS	0	-0.001	-0.002	14.689	-0.028	-0.028	0.000	0.000	0.000	0.000
313	B	375	GLY	0	0.030	0.004	16.531	-0.040	-0.040	0.000	0.000	0.000	0.000
314	B	376	LEU	0	-0.065	-0.024	12.030	-0.076	-0.076	0.000	0.000	0.000	0.000
315	B	377	GLU	-1	-0.819	-0.894	16.165	-0.038	-0.038	0.000	0.000	0.000	0.000
316	B	378	HIS	0	-0.034	-0.027	17.070	-0.011	-0.011	0.000	0.000	0.000	0.000
317	B	379	HIS	0	-0.047	-0.023	18.179	0.018	0.018	0.000	0.000	0.000	0.000
318	B	380	HIS	0	0.025	0.022	23.568	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:61:SER)