FMO DATABASE

FMODB ID: MN5GZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5220577.526328
FMO2-HF: Nuclear repulsion	5085638.2099
FMO2-HF: Total energy	-134939.316428
FMO2-MP2: Total energy	-135329.389529

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.
-4.994	-1.208	0.2	-1.52	-2.465	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 : 0.040 / q_NPA : 0.009

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	0.965	0.990	2.534	-3.899	-1.212	0.191	-1.316	-1.562	0.004
4	B	30	HIS	0	-0.015	-0.013	4.241	-1.380	-1.113	-0.001	-0.031	-0.235	0.000
5	B	31	ILE	0	0.012	0.005	3.743	0.982	1.317	0.006	-0.100	-0.241	0.000
6	B	32	GLY	0	0.046	0.042	5.575	-0.158	-0.158	0.000	0.000	0.000	0.000
7	B	33	PRO	0	-0.003	-0.010	9.196	0.129	0.129	0.000	0.000	0.000	0.000
8	B	34	TYR	0	0.051	0.028	8.993	0.028	0.028	0.000	0.000	0.000	0.000
9	B	35	ILE	0	-0.025	0.004	7.782	0.112	0.112	0.000	0.000	0.000	0.000
10	B	36	ILE	0	-0.037	-0.042	3.513	-0.338	-0.098	0.007	-0.048	-0.198	0.000
11	B	37	ARG	1	0.869	0.912	6.894	-0.355	-0.355	0.000	0.000	0.000	0.000
12	B	38	GLU	-1	-0.861	-0.917	9.391	0.249	0.249	0.000	0.000	0.000	0.000
13	B	39	THR	0	-0.093	-0.049	8.697	-0.034	-0.034	0.000	0.000	0.000	0.000
14	B	40	LEU	0	0.059	0.021	10.346	-0.022	-0.022	0.000	0.000	0.000	0.000
15	B	41	GLY	0	0.069	0.043	13.084	-0.014	-0.014	0.000	0.000	0.000	0.000
16	B	42	GLU	-1	-0.900	-0.921	11.838	-0.106	-0.106	0.000	0.000	0.000	0.000
17	B	43	GLY	0	0.067	0.040	13.600	0.013	0.013	0.000	0.000	0.000	0.000
18	B	44	SER	0	-0.015	-0.013	14.377	-0.033	-0.033	0.000	0.000	0.000	0.000
19	B	45	PHE	0	-0.018	-0.015	14.052	-0.014	-0.014	0.000	0.000	0.000	0.000
20	B	46	GLY	0	0.036	0.013	10.509	-0.081	-0.081	0.000	0.000	0.000	0.000
21	B	47	LYS	1	0.809	0.891	7.443	0.164	0.164	0.000	0.000	0.000	0.000
22	B	48	VAL	0	0.028	0.013	9.968	-0.101	-0.101	0.000	0.000	0.000	0.000
23	B	49	LYS	1	0.813	0.916	4.721	0.362	0.432	-0.001	-0.008	-0.061	0.000
24	B	50	LEU	0	0.075	0.069	9.753	-0.081	-0.081	0.000	0.000	0.000	0.000
25	B	51	ALA	0	-0.044	-0.041	8.859	0.119	0.119	0.000	0.000	0.000	0.000
26	B	52	THR	0	0.045	0.031	10.736	-0.043	-0.043	0.000	0.000	0.000	0.000
27	B	53	HIS	0	0.022	0.020	12.454	0.076	0.076	0.000	0.000	0.000	0.000
28	B	54	TYR	0	-0.009	-0.024	12.491	-0.011	-0.011	0.000	0.000	0.000	0.000
29	B	55	LYS	1	0.908	0.974	14.253	-0.172	-0.172	0.000	0.000	0.000	0.000
30	B	56	THR	0	-0.010	-0.042	17.737	-0.012	-0.012	0.000	0.000	0.000	0.000
31	B	57	GLN	0	-0.015	0.000	16.230	0.011	0.011	0.000	0.000	0.000	0.000
32	B	58	GLN	0	-0.014	-0.010	17.302	0.000	0.000	0.000	0.000	0.000	0.000
33	B	59	LYN	0	0.078	0.064	15.236	0.023	0.023	0.000	0.000	0.000	0.000
34	B	60	VAL	0	-0.019	-0.013	12.484	-0.022	-0.022	0.000	0.000	0.000	0.000
35	B	61	ALA	0	0.060	0.024	13.232	0.030	0.030	0.000	0.000	0.000	0.000
36	B	62	LEU	0	-0.054	-0.032	7.139	-0.049	-0.049	0.000	0.000	0.000	0.000
37	B	63	LYS	1	0.923	0.958	10.296	0.133	0.133	0.000	0.000	0.000	0.000
38	B	64	PHE	0	-0.037	-0.032	4.061	-0.257	-0.118	-0.001	-0.016	-0.122	0.000
39	B	65	ILE	0	0.033	0.033	9.569	0.085	0.085	0.000	0.000	0.000	0.000
40	B	66	SER	0	0.057	0.046	10.289	-0.016	-0.016	0.000	0.000	0.000	0.000
41	B	67	ARG	1	0.922	0.938	10.796	0.227	0.227	0.000	0.000	0.000	0.000
42	B	68	GLN	0	-0.034	-0.003	9.412	0.064	0.064	0.000	0.000	0.000	0.000
43	B	69	LEU	0	0.031	-0.011	13.538	0.037	0.037	0.000	0.000	0.000	0.000
44	B	70	LEU	0	0.006	0.031	14.526	0.027	0.027	0.000	0.000	0.000	0.000
45	B	71	LYS	1	0.932	0.966	17.248	0.148	0.148	0.000	0.000	0.000	0.000
46	B	72	LYS	1	0.923	0.952	17.369	0.221	0.221	0.000	0.000	0.000	0.000
47	B	73	SER	0	-0.016	0.006	19.693	0.010	0.010	0.000	0.000	0.000	0.000
48	B	74	ASP	-1	-0.912	-0.934	22.215	-0.084	-0.084	0.000	0.000	0.000	0.000
49	B	75	MET	0	-0.066	-0.047	22.494	0.012	0.012	0.000	0.000	0.000	0.000
50	B	76	HIS	0	-0.024	-0.018	17.027	-0.032	-0.032	0.000	0.000	0.000	0.000
51	B	77	MET	0	0.055	0.031	20.456	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	78	ARG	1	0.961	0.957	23.125	0.061	0.061	0.000	0.000	0.000	0.000
53	B	79	VAL	0	0.050	0.035	17.606	0.003	0.003	0.000	0.000	0.000	0.000
54	B	80	GLU	-1	-0.884	-0.935	18.563	-0.070	-0.070	0.000	0.000	0.000	0.000
55	B	81	ARG	1	1.001	0.993	19.602	0.054	0.054	0.000	0.000	0.000	0.000
56	B	82	GLU	-1	-0.963	-0.963	21.868	-0.071	-0.071	0.000	0.000	0.000	0.000
57	B	83	ILE	0	-0.020	-0.035	16.308	0.002	0.002	0.000	0.000	0.000	0.000
58	B	84	SER	0	-0.021	-0.022	19.912	0.008	0.008	0.000	0.000	0.000	0.000
59	B	85	TYR	0	-0.009	0.011	20.986	0.009	0.009	0.000	0.000	0.000	0.000
60	B	86	LEU	0	0.031	0.003	20.355	0.006	0.006	0.000	0.000	0.000	0.000
61	B	87	LYS	1	0.825	0.931	17.133	0.019	0.019	0.000	0.000	0.000	0.000
62	B	88	LEU	0	-0.015	-0.008	21.287	0.010	0.010	0.000	0.000	0.000	0.000
63	B	89	LEU	0	0.019	0.026	24.170	0.003	0.003	0.000	0.000	0.000	0.000
64	B	90	ARG	1	0.796	0.893	19.956	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	91	HIS	0	0.106	0.078	26.321	0.004	0.004	0.000	0.000	0.000	0.000
66	B	92	PRO	0	0.032	-0.004	27.457	0.000	0.000	0.000	0.000	0.000	0.000
67	B	93	HIS	0	-0.019	0.002	28.761	0.003	0.003	0.000	0.000	0.000	0.000
68	B	94	ILE	0	-0.021	0.020	25.172	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	95	ILE	0	-0.062	-0.017	20.384	0.004	0.004	0.000	0.000	0.000	0.000
70	B	96	LYS	1	0.861	0.907	21.340	-0.022	-0.022	0.000	0.000	0.000	0.000
71	B	97	LEU	0	-0.028	0.003	15.705	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	98	TYR	0	-0.017	-0.035	16.295	0.009	0.009	0.000	0.000	0.000	0.000
73	B	99	ASP	-1	-0.816	-0.920	13.881	0.016	0.016	0.000	0.000	0.000	0.000
74	B	100	VAL	0	-0.033	0.003	13.153	-0.039	-0.039	0.000	0.000	0.000	0.000
75	B	101	ILE	0	0.021	0.011	8.354	0.045	0.045	0.000	0.000	0.000	0.000
76	B	102	THR	0	-0.009	0.001	9.259	-0.146	-0.146	0.000	0.000	0.000	0.000
77	B	103	THR	0	-0.007	-0.008	4.499	0.062	0.110	-0.001	-0.001	-0.046	0.000
78	B	104	PRO	0	-0.002	-0.023	6.905	-0.072	-0.072	0.000	0.000	0.000	0.000
79	B	105	THR	0	-0.052	-0.038	5.577	0.047	0.047	0.000	0.000	0.000	0.000
80	B	106	ASP	-1	-0.848	-0.919	6.539	-1.090	-1.090	0.000	0.000	0.000	0.000
81	B	107	ILE	0	-0.007	-0.001	8.477	0.052	0.052	0.000	0.000	0.000	0.000
82	B	108	VAL	0	-0.022	-0.030	6.032	-0.060	-0.060	0.000	0.000	0.000	0.000
83	B	109	MET	0	0.015	0.027	9.471	0.086	0.086	0.000	0.000	0.000	0.000
84	B	110	VAL	0	-0.042	-0.020	10.936	-0.019	-0.019	0.000	0.000	0.000	0.000
85	B	111	ILE	0	0.022	-0.001	13.102	0.025	0.025	0.000	0.000	0.000	0.000
86	B	112	GLU	-1	-0.770	-0.853	16.004	0.038	0.038	0.000	0.000	0.000	0.000
87	B	113	TYR	0	0.011	-0.010	17.014	-0.005	-0.005	0.000	0.000	0.000	0.000
88	B	114	ALA	0	0.007	-0.010	18.889	0.003	0.003	0.000	0.000	0.000	0.000
89	B	115	GLY	0	0.012	0.005	21.614	-0.004	-0.004	0.000	0.000	0.000	0.000
90	B	116	GLY	0	0.047	0.049	22.565	0.000	0.000	0.000	0.000	0.000	0.000
91	B	117	GLU	-1	-0.830	-0.936	25.850	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	118	LEU	0	-0.019	-0.011	27.995	0.001	0.001	0.000	0.000	0.000	0.000
93	B	119	PHE	0	0.030	-0.020	31.444	0.000	0.000	0.000	0.000	0.000	0.000
94	B	120	ASP	-1	-0.849	-0.909	28.717	0.014	0.014	0.000	0.000	0.000	0.000
95	B	121	TYR	0	0.000	-0.008	32.145	0.001	0.001	0.000	0.000	0.000	0.000
96	B	122	ILE	0	-0.036	-0.018	33.897	0.000	0.000	0.000	0.000	0.000	0.000
97	B	123	VAL	0	0.001	-0.014	35.061	0.000	0.000	0.000	0.000	0.000	0.000
98	B	124	GLU	-1	-1.008	-0.981	34.358	0.024	0.024	0.000	0.000	0.000	0.000
99	B	125	LYS	1	0.767	0.870	37.246	-0.016	-0.016	0.000	0.000	0.000	0.000
100	B	126	LYS	1	0.901	0.973	39.382	-0.011	-0.011	0.000	0.000	0.000	0.000
101	B	127	ARG	1	0.877	0.946	40.784	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	128	MET	0	-0.012	0.003	38.209	0.002	0.002	0.000	0.000	0.000	0.000
103	B	129	THR	0	-0.027	-0.034	42.877	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	130	GLU	-1	-0.742	-0.868	44.111	0.005	0.005	0.000	0.000	0.000	0.000
105	B	131	ASP	-1	-0.856	-0.921	44.764	0.011	0.011	0.000	0.000	0.000	0.000
106	B	132	GLU	-1	-0.791	-0.866	40.412	0.016	0.016	0.000	0.000	0.000	0.000
107	B	133	GLY	0	0.022	0.001	40.127	0.000	0.000	0.000	0.000	0.000	0.000
108	B	134	ARG	1	0.856	0.922	40.432	-0.009	-0.009	0.000	0.000	0.000	0.000
109	B	135	ARG	1	0.896	0.960	33.990	-0.021	-0.021	0.000	0.000	0.000	0.000
110	B	136	PHE	0	0.013	-0.015	33.906	0.000	0.000	0.000	0.000	0.000	0.000
111	B	137	PHE	0	0.015	-0.012	36.371	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	138	GLN	0	-0.005	-0.008	38.540	0.000	0.000	0.000	0.000	0.000	0.000
113	B	139	GLN	0	0.036	0.030	33.570	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	140	ILE	0	-0.002	0.003	33.298	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	141	ILE	0	-0.032	-0.015	34.789	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	142	CYS	0	-0.029	-0.022	36.242	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	143	ALA	0	0.014	0.016	31.126	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	144	ILE	0	0.037	-0.004	32.655	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	145	GLU	-1	-0.852	-0.895	34.104	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	146	TYR	0	0.009	-0.021	28.881	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	147	CYS	0	-0.035	-0.017	30.648	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	148	HIS	0	-0.063	-0.058	32.600	0.001	0.001	0.000	0.000	0.000	0.000
123	B	149	ARG	1	0.794	0.901	35.882	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	150	HIS	0	-0.033	-0.012	31.864	0.001	0.001	0.000	0.000	0.000	0.000
125	B	151	LYS	1	0.793	0.886	32.088	0.010	0.010	0.000	0.000	0.000	0.000
126	B	152	ILE	0	-0.020	0.014	27.321	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	153	VAL	0	-0.007	-0.028	27.622	0.002	0.002	0.000	0.000	0.000	0.000
128	B	154	HIS	0	-0.040	0.006	22.929	0.000	0.000	0.000	0.000	0.000	0.000
129	B	155	ARG	1	0.878	0.903	27.946	0.029	0.029	0.000	0.000	0.000	0.000
130	B	156	ASP	-1	-0.868	-0.897	28.179	-0.034	-0.034	0.000	0.000	0.000	0.000
131	B	157	LEU	0	-0.030	-0.027	29.446	0.002	0.002	0.000	0.000	0.000	0.000
132	B	158	LYS	1	0.844	0.916	29.660	0.028	0.028	0.000	0.000	0.000	0.000
133	B	159	PRO	0	-0.008	-0.022	29.882	0.000	0.000	0.000	0.000	0.000	0.000
134	B	160	GLU	-1	-0.831	-0.870	25.364	-0.028	-0.028	0.000	0.000	0.000	0.000
135	B	161	ASN	0	-0.013	-0.014	25.531	0.003	0.003	0.000	0.000	0.000	0.000
136	B	162	LEU	0	-0.047	-0.014	26.945	0.002	0.002	0.000	0.000	0.000	0.000
137	B	163	LEU	0	0.049	0.025	22.505	0.003	0.003	0.000	0.000	0.000	0.000
138	B	164	LEU	0	-0.021	-0.002	26.509	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	165	ASP	-1	-0.788	-0.894	25.652	0.036	0.036	0.000	0.000	0.000	0.000
140	B	166	ASP	-1	-0.887	-0.948	25.760	0.052	0.052	0.000	0.000	0.000	0.000
141	B	167	ASN	0	-0.084	-0.040	28.047	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	168	LEU	0	0.001	0.003	30.322	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	169	ASN	0	-0.061	-0.030	29.480	-0.006	-0.006	0.000	0.000	0.000	0.000
144	B	170	VAL	0	0.026	0.004	29.367	0.001	0.001	0.000	0.000	0.000	0.000
145	B	171	LYS	1	0.790	0.905	25.136	-0.026	-0.026	0.000	0.000	0.000	0.000
146	B	172	ILE	0	0.003	-0.006	26.575	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	173	ALA	0	-0.001	-0.008	22.327	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	174	ASP	-1	-0.769	-0.867	23.697	-0.033	-0.033	0.000	0.000	0.000	0.000
149	B	175	PHE	0	0.005	-0.009	18.280	-0.011	-0.011	0.000	0.000	0.000	0.000
150	B	176	GLY	0	-0.015	-0.001	18.691	-0.017	-0.017	0.000	0.000	0.000	0.000
151	B	177	LEU	0	-0.012	-0.022	16.132	-0.016	-0.016	0.000	0.000	0.000	0.000
152	B	178	SER	0	-0.017	0.000	19.253	0.012	0.012	0.000	0.000	0.000	0.000
153	B	179	ASN	0	0.086	0.024	21.986	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	180	ILE	0	-0.064	-0.026	15.643	0.008	0.008	0.000	0.000	0.000	0.000
155	B	181	MET	0	-0.062	-0.040	17.378	0.015	0.015	0.000	0.000	0.000	0.000
156	B	182	THR	0	-0.030	0.011	19.387	0.011	0.011	0.000	0.000	0.000	0.000
157	B	183	ASP	-1	-0.839	-0.926	22.474	0.013	0.013	0.000	0.000	0.000	0.000
158	B	184	GLY	0	-0.006	0.023	18.688	0.007	0.007	0.000	0.000	0.000	0.000
159	B	185	ASN	0	-0.064	-0.041	19.199	-0.013	-0.013	0.000	0.000	0.000	0.000
160	B	186	PHE	0	0.002	-0.023	17.406	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	187	LEU	0	-0.059	-0.024	19.665	-0.015	-0.015	0.000	0.000	0.000	0.000
162	B	188	LYS	1	0.943	1.005	22.688	0.018	0.018	0.000	0.000	0.000	0.000
163	B	189	THR	0	0.040	0.011	24.735	-0.005	-0.005	0.000	0.000	0.000	0.000
164	B	190	SER	0	-0.036	-0.057	27.171	0.004	0.004	0.000	0.000	0.000	0.000
165	B	191	CYS	0	-0.001	-0.019	30.435	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	192	GLY	0	0.063	0.034	32.142	0.001	0.001	0.000	0.000	0.000	0.000
167	B	193	SER	0	0.006	0.024	26.264	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	194	PRO	0	0.044	0.003	27.043	0.002	0.002	0.000	0.000	0.000	0.000
169	B	195	ASN	0	-0.069	-0.029	23.077	0.000	0.000	0.000	0.000	0.000	0.000
170	B	196	TYR	0	-0.026	0.005	27.361	0.003	0.003	0.000	0.000	0.000	0.000
171	B	197	ALA	0	-0.017	-0.015	30.341	0.003	0.003	0.000	0.000	0.000	0.000
172	B	198	ALA	0	0.010	0.013	32.472	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	199	PRO	0	0.023	-0.005	32.499	0.002	0.002	0.000	0.000	0.000	0.000
174	B	200	GLU	-1	-0.897	-0.959	34.850	-0.037	-0.037	0.000	0.000	0.000	0.000
175	B	201	VAL	0	-0.052	-0.011	36.964	0.003	0.003	0.000	0.000	0.000	0.000
176	B	202	ILE	0	0.001	0.007	33.692	0.003	0.003	0.000	0.000	0.000	0.000
177	B	203	ASN	0	-0.005	0.018	38.012	0.000	0.000	0.000	0.000	0.000	0.000
178	B	204	GLY	0	0.014	-0.033	38.834	0.002	0.002	0.000	0.000	0.000	0.000
179	B	205	LYS	1	0.953	0.998	36.050	0.030	0.030	0.000	0.000	0.000	0.000
180	B	206	LEU	0	-0.010	-0.009	37.548	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	207	TYR	0	-0.064	-0.048	31.718	0.003	0.003	0.000	0.000	0.000	0.000
182	B	208	ALA	0	-0.022	-0.025	34.620	0.000	0.000	0.000	0.000	0.000	0.000
183	B	209	GLY	0	0.036	0.037	35.971	0.001	0.001	0.000	0.000	0.000	0.000
184	B	210	PRO	0	0.054	0.027	38.272	0.000	0.000	0.000	0.000	0.000	0.000
185	B	211	GLU	-1	-0.836	-0.936	39.311	-0.013	-0.013	0.000	0.000	0.000	0.000
186	B	212	VAL	0	-0.039	-0.007	37.316	0.001	0.001	0.000	0.000	0.000	0.000
187	B	213	ASP	-1	-0.738	-0.848	35.379	-0.018	-0.018	0.000	0.000	0.000	0.000
188	B	214	VAL	0	0.002	0.011	37.612	0.002	0.002	0.000	0.000	0.000	0.000
189	B	215	TRP	0	0.006	0.010	39.952	0.001	0.001	0.000	0.000	0.000	0.000
190	B	216	SER	0	-0.019	-0.022	36.340	0.000	0.000	0.000	0.000	0.000	0.000
191	B	217	CYS	0	-0.022	-0.005	37.257	0.002	0.002	0.000	0.000	0.000	0.000
192	B	218	GLY	0	0.037	0.005	38.908	0.002	0.002	0.000	0.000	0.000	0.000
193	B	219	ILE	0	-0.053	-0.027	39.355	0.001	0.001	0.000	0.000	0.000	0.000
194	B	220	VAL	0	0.034	0.009	35.678	0.001	0.001	0.000	0.000	0.000	0.000
195	B	221	LEU	0	0.002	0.016	38.773	0.002	0.002	0.000	0.000	0.000	0.000
196	B	222	TYR	0	0.022	0.002	41.572	0.001	0.001	0.000	0.000	0.000	0.000
197	B	223	VAL	0	-0.019	-0.011	38.518	0.001	0.001	0.000	0.000	0.000	0.000
198	B	224	MET	0	-0.037	0.006	37.877	0.002	0.002	0.000	0.000	0.000	0.000
199	B	225	LEU	0	0.002	0.000	40.547	0.001	0.001	0.000	0.000	0.000	0.000
200	B	226	VAL	0	-0.057	-0.037	44.241	0.001	0.001	0.000	0.000	0.000	0.000
201	B	227	GLY	0	-0.022	0.001	42.006	0.000	0.000	0.000	0.000	0.000	0.000
202	B	228	ARG	1	0.948	0.984	41.909	0.000	0.000	0.000	0.000	0.000	0.000
203	B	229	LEU	0	0.050	0.021	39.405	0.000	0.000	0.000	0.000	0.000	0.000
204	B	230	PRO	0	0.002	-0.007	43.149	0.000	0.000	0.000	0.000	0.000	0.000
205	B	231	PHE	0	-0.021	-0.029	43.779	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	232	ASP	-1	-0.824	-0.904	47.286	-0.005	-0.005	0.000	0.000	0.000	0.000
207	B	233	ASP	-1	-0.851	-0.929	48.867	-0.005	-0.005	0.000	0.000	0.000	0.000
208	B	234	GLU	-1	-0.942	-0.966	51.874	-0.004	-0.004	0.000	0.000	0.000	0.000
209	B	235	PHE	0	-0.062	-0.019	54.146	0.001	0.001	0.000	0.000	0.000	0.000
210	B	236	ILE	0	-0.051	-0.024	50.573	0.000	0.000	0.000	0.000	0.000	0.000
211	B	237	PRO	0	-0.004	-0.008	48.501	0.000	0.000	0.000	0.000	0.000	0.000
212	B	238	ASN	0	-0.042	-0.024	44.139	0.000	0.000	0.000	0.000	0.000	0.000
213	B	239	LEU	0	0.019	0.032	46.064	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	240	PHE	0	0.010	0.019	44.993	0.000	0.000	0.000	0.000	0.000	0.000
215	B	241	LYS	1	0.821	0.892	47.106	0.005	0.005	0.000	0.000	0.000	0.000
216	B	242	LYS	1	0.887	0.921	49.644	0.007	0.007	0.000	0.000	0.000	0.000
217	B	243	VAL	0	0.010	0.021	45.928	0.001	0.001	0.000	0.000	0.000	0.000
218	B	244	ASN	0	-0.020	-0.003	49.297	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	245	SER	0	0.051	0.021	51.112	0.000	0.000	0.000	0.000	0.000	0.000
220	B	246	CYS	0	0.022	0.010	51.545	0.000	0.000	0.000	0.000	0.000	0.000
221	B	247	VAL	0	0.044	0.019	48.925	0.000	0.000	0.000	0.000	0.000	0.000
222	B	248	TYR	0	0.034	0.016	52.335	0.000	0.000	0.000	0.000	0.000	0.000
223	B	249	VAL	0	0.023	0.016	55.041	0.001	0.001	0.000	0.000	0.000	0.000
224	B	250	MET	0	-0.031	-0.007	49.205	0.000	0.000	0.000	0.000	0.000	0.000
225	B	251	PRO	0	0.027	0.011	49.883	0.000	0.000	0.000	0.000	0.000	0.000
226	B	252	ASP	-1	-0.854	-0.926	53.106	0.002	0.002	0.000	0.000	0.000	0.000
227	B	253	PHE	0	-0.103	-0.048	48.424	0.000	0.000	0.000	0.000	0.000	0.000
228	B	254	LEU	0	-0.024	-0.002	47.830	0.001	0.001	0.000	0.000	0.000	0.000
229	B	255	SER	0	0.009	-0.013	50.760	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	256	PRO	0	0.041	-0.010	52.753	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	257	GLY	0	-0.020	-0.006	52.048	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	258	ALA	0	0.047	0.031	48.343	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	259	GLN	0	0.010	-0.004	49.085	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	260	SER	0	-0.023	-0.007	51.081	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	261	LEU	0	0.026	0.019	45.594	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	262	ILE	0	0.051	0.019	45.621	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	263	ARG	1	0.792	0.879	47.651	0.000	0.000	0.000	0.000	0.000	0.000
238	B	264	ARG	1	0.795	0.884	49.515	0.000	0.000	0.000	0.000	0.000	0.000
239	B	265	MET	0	-0.029	0.016	43.700	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	266	ILE	0	-0.043	-0.015	44.478	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	267	VAL	0	-0.001	0.010	46.545	0.000	0.000	0.000	0.000	0.000	0.000
242	B	268	ALA	0	0.012	0.004	47.362	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	269	ASP	-1	-0.830	-0.904	47.494	-0.011	-0.011	0.000	0.000	0.000	0.000
244	B	270	PRO	0	0.000	-0.019	44.930	0.001	0.001	0.000	0.000	0.000	0.000
245	B	271	MET	0	-0.001	-0.010	46.798	0.001	0.001	0.000	0.000	0.000	0.000
246	B	272	GLN	0	-0.123	-0.054	49.456	0.001	0.001	0.000	0.000	0.000	0.000
247	B	273	ARG	1	0.751	0.872	43.181	0.012	0.012	0.000	0.000	0.000	0.000
248	B	274	ILE	0	-0.013	0.007	45.772	0.000	0.000	0.000	0.000	0.000	0.000
249	B	275	THR	0	0.005	-0.038	44.445	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	276	ILE	0	0.069	0.004	39.370	0.001	0.001	0.000	0.000	0.000	0.000
251	B	277	GLN	0	0.054	0.041	42.752	0.002	0.002	0.000	0.000	0.000	0.000
252	B	278	GLU	-1	-0.844	-0.898	45.010	-0.003	-0.003	0.000	0.000	0.000	0.000
253	B	279	ILE	0	0.004	0.004	42.682	0.001	0.001	0.000	0.000	0.000	0.000
254	B	280	ARG	1	0.825	0.888	39.647	-0.003	-0.003	0.000	0.000	0.000	0.000
255	B	281	ARG	1	0.888	0.945	44.965	0.001	0.001	0.000	0.000	0.000	0.000
256	B	282	ASP	-1	-0.816	-0.893	47.860	0.002	0.002	0.000	0.000	0.000	0.000
257	B	283	PRO	0	0.037	0.012	48.742	0.001	0.001	0.000	0.000	0.000	0.000
258	B	284	TRP	0	-0.016	-0.007	44.824	0.001	0.001	0.000	0.000	0.000	0.000
259	B	285	PHE	0	0.004	-0.004	40.730	0.001	0.001	0.000	0.000	0.000	0.000
260	B	286	ASN	0	-0.037	-0.035	44.883	0.001	0.001	0.000	0.000	0.000	0.000
261	B	287	VAL	0	-0.031	0.007	46.588	0.001	0.001	0.000	0.000	0.000	0.000
262	B	288	ASN	0	-0.035	-0.039	44.756	0.000	0.000	0.000	0.000	0.000	0.000
263	B	289	LEU	0	-0.012	0.021	40.875	0.001	0.001	0.000	0.000	0.000	0.000
264	B	290	PRO	0	0.012	0.007	38.599	0.001	0.001	0.000	0.000	0.000	0.000
265	B	291	ASP	-1	-0.815	-0.943	40.467	0.017	0.017	0.000	0.000	0.000	0.000
266	B	292	TYR	0	-0.039	-0.028	34.020	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	293	LEU	0	-0.005	-0.014	35.721	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	294	ARG	1	0.907	0.980	38.755	-0.015	-0.015	0.000	0.000	0.000	0.000
269	B	295	PRO	0	0.011	-0.001	41.042	0.000	0.000	0.000	0.000	0.000	0.000
270	B	296	MET	0	-0.028	-0.005	37.123	0.002	0.002	0.000	0.000	0.000	0.000
271	B	297	GLU	-1	-0.985	-0.991	42.507	0.002	0.002	0.000	0.000	0.000	0.000
272	B	298	GLU	-1	-0.959	-0.995	39.287	0.008	0.008	0.000	0.000	0.000	0.000
273	B	299	VAL	0	-0.046	0.005	43.476	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	300	GLN	0	0.117	0.027	41.386	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	301	GLY	0	-0.027	-0.009	42.184	0.001	0.001	0.000	0.000	0.000	0.000
276	B	302	SER	0	0.007	0.005	42.304	0.000	0.000	0.000	0.000	0.000	0.000
277	B	303	TYR	0	0.030	0.019	37.672	0.001	0.001	0.000	0.000	0.000	0.000
278	B	304	ALA	0	-0.006	-0.024	38.839	0.000	0.000	0.000	0.000	0.000	0.000
279	B	305	ASP	-1	-0.800	-0.894	36.092	0.024	0.024	0.000	0.000	0.000	0.000
280	B	306	SER	0	0.025	-0.009	35.224	0.000	0.000	0.000	0.000	0.000	0.000
281	B	307	ARG	1	0.940	0.974	32.895	-0.027	-0.027	0.000	0.000	0.000	0.000
282	B	308	ILE	0	-0.016	-0.021	30.940	0.002	0.002	0.000	0.000	0.000	0.000
283	B	309	VAL	0	0.002	0.023	30.709	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	310	SER	0	-0.010	-0.015	29.092	0.000	0.000	0.000	0.000	0.000	0.000
285	B	311	LYS	1	0.940	0.979	26.562	-0.027	-0.027	0.000	0.000	0.000	0.000
286	B	312	LEU	0	-0.046	-0.035	26.052	-0.002	-0.002	0.000	0.000	0.000	0.000
287	B	313	GLY	0	-0.001	0.026	26.499	-0.004	-0.004	0.000	0.000	0.000	0.000
288	B	314	GLU	-1	-0.933	-0.986	22.259	0.040	0.040	0.000	0.000	0.000	0.000
289	B	315	ALA	0	-0.089	-0.040	21.119	-0.003	-0.003	0.000	0.000	0.000	0.000
290	B	316	MET	0	-0.017	-0.002	21.885	-0.007	-0.007	0.000	0.000	0.000	0.000
291	B	317	GLY	0	-0.027	-0.001	23.004	-0.006	-0.006	0.000	0.000	0.000	0.000
292	B	318	PHE	0	-0.057	-0.056	23.754	0.005	0.005	0.000	0.000	0.000	0.000
293	B	319	SER	0	0.046	0.021	26.921	0.003	0.003	0.000	0.000	0.000	0.000
294	B	320	GLU	-1	-0.890	-0.943	29.655	0.028	0.028	0.000	0.000	0.000	0.000
295	B	321	ASP	-1	-0.788	-0.871	32.062	0.013	0.013	0.000	0.000	0.000	0.000
296	B	322	TYR	0	-0.003	-0.003	30.381	-0.002	-0.002	0.000	0.000	0.000	0.000
297	B	323	ILE	0	0.023	0.002	29.187	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	324	VAL	0	-0.070	-0.049	33.821	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	325	GLU	-1	-0.903	-0.939	36.902	0.005	0.005	0.000	0.000	0.000	0.000
300	B	326	ALA	0	-0.045	-0.025	35.675	-0.001	-0.001	0.000	0.000	0.000	0.000
301	B	327	LEU	0	-0.052	-0.026	35.071	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	328	ARG	1	0.766	0.863	39.020	-0.008	-0.008	0.000	0.000	0.000	0.000
303	B	329	SER	0	-0.018	0.011	40.102	0.000	0.000	0.000	0.000	0.000	0.000
304	B	330	ASP	-1	-0.934	-0.973	43.049	0.002	0.002	0.000	0.000	0.000	0.000
305	B	331	GLU	-1	-1.025	-1.017	42.708	-0.002	-0.002	0.000	0.000	0.000	0.000
306	B	332	ASN	0	-0.022	-0.012	39.211	0.001	0.001	0.000	0.000	0.000	0.000
307	B	333	ASN	0	0.038	0.046	36.280	0.000	0.000	0.000	0.000	0.000	0.000
308	B	334	GLU	-1	-0.910	-0.963	31.365	-0.020	-0.020	0.000	0.000	0.000	0.000
309	B	335	VAL	0	0.043	-0.007	31.590	0.000	0.000	0.000	0.000	0.000	0.000
310	B	336	LYS	1	0.846	0.942	33.689	0.000	0.000	0.000	0.000	0.000	0.000
311	B	337	GLU	-1	-0.825	-0.914	33.799	-0.010	-0.010	0.000	0.000	0.000	0.000
312	B	338	ALA	0	0.040	0.035	29.628	0.000	0.000	0.000	0.000	0.000	0.000
313	B	339	TYR	0	-0.002	0.017	31.066	0.003	0.003	0.000	0.000	0.000	0.000
314	B	340	ASN	0	0.058	-0.013	33.516	0.003	0.003	0.000	0.000	0.000	0.000
315	B	341	LEU	0	0.012	0.038	29.176	0.001	0.001	0.000	0.000	0.000	0.000
316	B	342	LEU	0	-0.047	-0.033	26.892	0.002	0.002	0.000	0.000	0.000	0.000
317	B	343	HIS	0	-0.050	-0.008	30.837	0.005	0.005	0.000	0.000	0.000	0.000
318	B	344	GLU	-1	-0.808	-0.903	33.829	0.004	0.004	0.000	0.000	0.000	0.000
319	B	345	ASN	0	0.031	0.015	28.321	0.000	0.000	0.000	0.000	0.000	0.000
320	B	346	GLN	0	-0.039	-0.010	31.429	0.005	0.005	0.000	0.000	0.000	0.000
321	B	347	VAL	0	0.040	0.023	32.773	0.002	0.002	0.000	0.000	0.000	0.000
322	B	348	ILE	0	-0.029	-0.021	31.758	0.001	0.001	0.000	0.000	0.000	0.000
323	B	349	GLN	0	-0.082	-0.047	29.434	-0.002	-0.002	0.000	0.000	0.000	0.000
324	B	350	GLU	-1	-0.956	-0.982	32.502	0.027	0.027	0.000	0.000	0.000	0.000
325	B	351	LYS	1	0.919	0.952	35.563	-0.014	-0.014	0.000	0.000	0.000	0.000
326	B	352	LEU	0	-0.065	-0.025	31.358	0.000	0.000	0.000	0.000	0.000	0.000
327	B	353	GLU	-1	-0.879	-0.916	31.305	0.040	0.040	0.000	0.000	0.000	0.000
328	B	354	HIS	0	-0.070	0.005	34.904	0.002	0.002	0.000	0.000	0.000	0.000
329	B	355	HIS	0	-0.087	-0.079	37.976	-0.004	-0.004	0.000	0.000	0.000	0.000
330	B	356	HIS	0	-0.011	0.015	38.021	0.002	0.002	0.000	0.000	0.000	0.000

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