FMO DATABASE

FMODB ID: KR4Y3

Calculation Name: 6XHM-B-Xray198

Preferred Name:

Target Type:

Ligand Name: n-[(2s)-1-({(2s,3s)-3,4-dihydroxy-1-[(3s)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1h-indole-2-carboxamide

ligand 3-letter code: V2M

PDB ID: 6XHM

Chain ID: B

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2021-03-01

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	318
LigandCharge	None
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4373691.363411
FMO2-HF: Nuclear repulsion	4250632.499549
FMO2-HF: Total energy	-123058.863862
FMO2-MP2: Total energy	-123405.474142

3D Structure

Snapshot

Ligand structure

V2M

Ligand Interaction

Ligand binding energy (frag 1-144,146-301 : frag 302)

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.
-180.1814	-146.5661	96.9870	-42.9805	-87.6218	0.1186

Interactive mode: IFIE and PIEDA for fragment #302(B:9001:V2M )

Summations of interaction energy for fragment #302(B:9001:V2M )

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.
-180.611	-146.936	96.988	-42.989	-87.671	-0.12

Interaction energy analysis for fragmet #302(B:9001:V2M )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.135 / q_NPA : -0.139

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].
1	B	1	SER	1	0.864	0.910	32.351	-0.305	-0.305	0.000	0.000	0.000	0.000
2	B	2	GLY	0	0.088	0.058	31.012	-0.010	-0.010	0.000	0.000	0.000	0.000
3	B	3	PHE	0	0.055	0.029	26.197	0.014	0.014	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.908	0.942	21.917	-0.528	-0.528	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.878	0.955	18.329	-0.611	-0.611	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.023	-0.014	21.113	0.010	0.010	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.044	0.031	17.512	0.003	0.003	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.018	-0.022	19.297	-0.119	-0.119	0.000	0.000	0.000	0.000
9	B	9	PRO	0	-0.015	-0.019	20.037	0.079	0.079	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.018	-0.023	17.938	-0.014	-0.014	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.030	0.031	19.682	0.038	0.038	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.831	0.902	21.425	-0.550	-0.550	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.040	0.025	15.727	-0.048	-0.048	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.840	-0.905	16.750	1.128	1.128	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.077	-0.029	17.467	0.010	0.010	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.036	-0.014	17.301	-0.128	-0.128	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.034	0.020	10.908	-0.048	-0.048	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.014	-0.005	12.712	-0.115	-0.115	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.019	-0.013	9.892	0.365	0.365	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.018	-0.022	8.573	-0.318	-0.318	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.012	0.001	8.156	0.276	0.276	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.037	-0.004	9.213	-0.183	-0.183	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.003	0.011	10.046	-0.048	-0.048	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.009	-0.014	10.569	0.015	0.015	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.067	-0.022	5.084	0.656	0.656	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.007	-0.023	6.223	-0.476	-0.476	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.058	-0.017	2.420	0.154	1.516	0.348	-0.547	-1.162	0.002
28	B	28	ASN	0	-0.046	-0.034	5.209	-1.704	-1.575	-0.001	-0.005	-0.123	0.000
29	B	29	GLY	0	0.031	0.007	7.731	-0.556	-0.556	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.007	0.003	10.539	0.222	0.222	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.028	-0.025	13.886	-0.161	-0.161	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.015	0.010	17.003	0.054	0.054	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.788	-0.880	20.002	0.231	0.231	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.850	-0.906	21.900	0.157	0.157	0.000	0.000	0.000	0.000
35	B	35	VAL	0	0.016	0.010	17.060	-0.056	-0.056	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.003	-0.002	12.621	0.095	0.095	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.050	-0.032	12.960	-0.185	-0.185	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.023	0.000	7.880	0.409	0.409	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.042	0.026	4.684	-0.038	0.091	-0.001	-0.006	-0.121	0.000
40	B	40	ARG	1	0.848	0.905	6.630	1.680	1.680	0.000	0.000	0.000	0.000
41	B	41	HIS	0	0.015	0.001	1.941	-19.612	-19.939	12.947	-4.719	-7.901	-0.049
42	B	42	VAL	0	0.021	0.014	4.725	-0.186	0.008	-0.001	-0.006	-0.186	0.000
43	B	43	ILE	0	-0.056	-0.036	5.916	0.839	0.839	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.058	-0.006	5.158	0.346	0.346	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.010	-0.012	7.302	0.155	0.155	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.034	-0.019	6.440	-0.314	-0.314	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.908	-0.957	6.414	-1.878	-1.878	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.847	-0.895	7.691	-1.437	-1.437	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.037	-0.016	2.215	-2.234	-1.322	2.009	-0.517	-2.404	0.003
50	B	50	LEU	0	-0.015	0.018	3.569	-0.944	-0.530	0.007	-0.081	-0.340	0.000
51	B	51	ASN	0	-0.060	-0.040	6.224	0.204	0.204	0.000	0.000	0.000	0.000
52	B	52	PRO	0	-0.003	0.027	4.391	0.172	0.260	-0.001	-0.005	-0.083	0.000
53	B	53	ASN	0	-0.005	0.011	7.702	0.053	0.053	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.025	-0.045	3.307	-0.369	-0.020	0.009	-0.067	-0.291	0.000
55	B	55	GLU	-1	-0.864	-0.934	10.041	-0.937	-0.937	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.868	-0.942	13.752	-0.638	-0.638	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.098	-0.056	8.773	0.086	0.086	0.000	0.000	0.000	0.000
58	B	58	LEU	0	0.002	-0.010	12.681	0.070	0.070	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.003	0.015	14.000	0.099	0.099	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.880	0.943	13.951	0.830	0.830	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.826	0.932	11.519	0.923	0.923	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.032	0.011	16.838	0.035	0.035	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.015	0.004	17.658	-0.044	-0.044	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.024	0.006	18.041	0.029	0.029	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.026	-0.008	15.555	0.005	0.005	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.016	0.013	11.272	-0.034	-0.034	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.019	0.007	13.193	0.043	0.043	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.018	0.007	12.818	0.076	0.076	0.000	0.000	0.000	0.000
69	B	69	GLN	0	0.017	0.010	14.081	-0.009	-0.009	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.075	0.053	14.689	0.141	0.141	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.019	0.004	15.805	-0.083	-0.083	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.006	-0.020	16.456	0.073	0.073	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.030	-0.008	18.958	-0.073	-0.073	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.017	-0.013	18.346	0.052	0.052	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.008	0.009	17.587	-0.031	-0.031	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.876	0.914	18.541	-0.133	-0.133	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.022	0.015	15.780	0.005	0.005	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.079	-0.055	19.194	-0.023	-0.023	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.014	-0.010	20.045	-0.006	-0.006	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.027	-0.016	15.926	-0.022	-0.022	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.011	0.004	16.560	0.015	0.015	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.002	0.022	11.494	-0.124	-0.124	0.000	0.000	0.000	0.000
83	B	83	GLN	0	-0.023	-0.009	13.454	0.107	0.107	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.040	-0.022	11.763	-0.057	-0.057	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.048	-0.026	6.542	-0.008	-0.008	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.003	0.013	7.806	-0.510	-0.510	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.026	-0.015	10.346	0.061	0.061	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.902	0.948	12.104	0.292	0.292	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.001	-0.010	12.213	-0.042	-0.042	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.835	0.915	16.066	0.002	0.002	0.000	0.000	0.000	0.000
91	B	91	VAL	0	-0.001	-0.015	17.714	-0.019	-0.019	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.838	-0.910	20.487	0.182	0.182	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.018	0.004	22.745	0.004	0.004	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.010	0.002	22.676	0.014	0.014	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.004	-0.016	19.996	-0.015	-0.015	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.005	-0.002	23.209	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.876	0.949	22.027	-0.601	-0.601	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.015	0.016	22.548	0.057	0.057	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.025	0.004	22.121	-0.039	-0.039	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.871	0.912	25.022	-0.408	-0.408	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.027	-0.036	21.419	0.057	0.057	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.853	0.916	22.867	-0.453	-0.453	0.000	0.000	0.000	0.000
103	B	103	PHE	0	0.000	0.010	17.754	0.089	0.089	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.000	-0.007	19.550	-0.055	-0.055	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.824	0.892	13.675	-0.044	-0.044	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.051	-0.023	15.758	-0.028	-0.028	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.026	-0.003	18.827	-0.035	-0.035	0.000	0.000	0.000	0.000
108	B	108	PRO	0	-0.001	-0.006	18.540	0.080	0.080	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.007	-0.002	18.865	-0.057	-0.057	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.002	0.007	19.718	0.005	0.005	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.027	-0.029	17.423	0.093	0.093	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.007	0.005	11.584	-0.051	-0.051	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.010	0.002	15.379	0.052	0.052	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.019	0.013	8.841	-0.042	-0.042	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.005	0.007	12.222	-0.149	-0.149	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.058	0.042	8.598	0.369	0.369	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.057	-0.011	8.635	-1.065	-1.065	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.050	0.035	5.468	1.628	1.628	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.022	-0.017	7.388	-0.474	-0.474	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.048	0.030	9.071	-0.446	-0.446	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.029	-0.008	11.087	-0.377	-0.377	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.015	-0.031	12.109	0.346	0.346	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.069	-0.031	11.279	-0.128	-0.128	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.021	0.003	13.025	-0.288	-0.288	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.020	-0.008	13.024	0.271	0.271	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.004	-0.005	7.450	-0.345	-0.345	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.041	0.035	13.990	0.206	0.206	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.010	0.001	11.248	0.220	0.220	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.031	0.019	13.897	-0.087	-0.087	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.022	0.009	12.888	0.121	0.121	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.720	0.823	14.028	-0.626	-0.626	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.030	0.008	16.309	0.001	0.001	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.051	-0.006	13.354	0.083	0.083	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.025	-0.026	13.414	-0.050	-0.050	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.001	0.003	10.173	0.063	0.063	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.016	0.003	8.121	-0.181	-0.181	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.848	0.918	8.907	-0.270	-0.270	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.042	0.023	7.496	-0.271	-0.271	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.043	-0.022	6.479	-0.899	-0.899	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.016	-0.014	2.672	-2.098	-0.632	1.473	-0.986	-1.953	0.011
141	B	141	LEU	0	0.071	0.046	2.383	-9.775	-7.945	1.696	-1.214	-2.312	-0.009
142	B	142	ASN	0	0.029	0.000	2.238	-0.462	3.333	1.721	-1.786	-3.729	-0.005
143	B	143	GLY	0	0.029	0.011	2.764	-3.197	-2.166	0.342	-0.110	-1.263	0.007
144	B	144	SER	0	0.000	0.004	2.642	-1.209	1.403	0.752	-1.066	-2.297	-0.003
146	B	146	GLY	0	0.050	0.007	3.614	-2.948	-0.789	-0.013	-0.892	-1.255	0.001
147	B	147	SER	0	-0.068	-0.029	6.679	-0.723	-0.723	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.005	-0.010	8.728	-0.208	-0.208	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.040	-0.025	11.480	0.238	0.238	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.023	-0.033	13.387	-0.281	-0.281	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.007	-0.013	17.163	0.038	0.038	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.027	-0.011	20.468	-0.019	-0.019	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.792	-0.876	23.564	0.415	0.415	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.032	0.004	26.972	-0.018	-0.018	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.816	-0.897	28.000	0.469	0.469	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.064	-0.015	25.351	-0.005	-0.005	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.006	0.001	19.994	0.021	0.021	0.000	0.000	0.000	0.000
158	B	158	SER	0	0.002	0.001	21.460	-0.068	-0.068	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.035	0.011	16.110	0.090	0.090	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.005	0.018	15.316	-0.111	-0.111	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.022	0.014	6.540	-0.825	-0.825	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.022	0.031	8.605	-0.007	-0.007	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.000	-0.011	1.736	-19.940	-24.673	13.250	-4.420	-4.097	0.044
164	B	164	HIS	0	-0.003	-0.006	3.028	-3.380	-2.124	0.106	-0.404	-0.957	0.000
165	B	165	MET	0	-0.026	-0.013	2.036	-27.698	-20.322	11.575	-6.652	-12.299	-0.022
166	B	166	GLU	-1	-0.820	-0.883	1.888	-27.828	-24.594	14.816	-6.890	-11.160	-0.013
167	B	167	LEU	0	-0.003	0.008	1.763	-19.670	-22.459	11.968	-4.684	-4.496	-0.054
168	B	168	PRO	0	0.010	-0.008	2.442	-3.674	-1.469	1.008	-0.908	-2.305	0.009
169	B	169	THR	0	-0.058	-0.032	3.646	0.349	0.471	0.012	-0.001	-0.133	0.000
170	B	170	GLY	0	0.018	0.022	5.687	0.531	0.531	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.051	-0.008	6.460	0.701	0.701	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.042	-0.041	3.018	-0.075	1.715	0.256	-0.694	-1.352	0.005
173	B	173	ALA	0	0.038	0.013	6.122	-1.396	-1.396	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.030	0.002	6.359	0.470	0.470	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.023	0.003	7.543	-0.318	-0.318	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.748	-0.850	10.026	0.398	0.398	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.024	-0.027	12.347	-0.143	-0.143	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.898	-0.919	14.469	-0.082	-0.082	0.000	0.000	0.000	0.000
179	B	179	GLY	0	-0.003	0.002	10.660	-0.127	-0.127	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.010	-0.013	10.246	-0.161	-0.161	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.036	0.003	3.983	-0.065	0.132	0.000	-0.026	-0.171	0.000
182	B	182	TYR	0	-0.068	-0.011	10.119	-0.032	-0.032	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.052	0.013	11.011	0.061	0.061	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.057	-0.031	12.049	-0.072	-0.072	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.010	0.006	6.960	-0.066	-0.066	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.027	0.014	6.267	-0.065	-0.065	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.683	-0.805	2.237	-3.604	-3.158	2.244	-0.984	-1.706	0.000
188	B	188	ARG	1	0.926	0.977	2.506	1.099	0.895	1.265	1.142	-2.203	-0.007
189	B	189	GLN	0	0.057	0.025	1.879	-20.376	-18.132	14.095	-5.284	-11.054	-0.046
190	B	190	THR	0	-0.018	-0.023	2.618	-2.496	0.251	2.385	-0.802	-4.330	-0.009
191	B	191	ALA	0	0.026	0.019	2.494	-2.777	0.771	2.570	-1.028	-5.091	0.011
192	B	192	GLN	0	0.004	0.003	3.744	-2.093	-2.062	0.151	0.663	-0.845	0.004
193	B	193	ALA	0	0.015	0.001	6.442	-0.335	-0.335	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.020	0.016	9.027	0.041	0.041	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.005	0.006	11.462	-0.050	-0.050	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.007	-0.019	14.702	0.007	0.007	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.797	-0.880	15.898	0.344	0.344	0.000	0.000	0.000	0.000
198	B	198	THR	0	0.011	0.014	17.736	-0.047	-0.047	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.041	-0.024	21.031	0.052	0.052	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.039	-0.005	18.889	-0.021	-0.021	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.020	-0.031	23.438	0.011	0.011	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.023	0.005	25.472	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.018	-0.023	21.550	-0.025	-0.025	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.010	0.012	25.596	0.001	0.001	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.005	-0.008	27.513	-0.010	-0.010	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.018	0.020	27.448	-0.009	-0.009	0.000	0.000	0.000	0.000
207	B	207	TRP	0	0.006	0.008	25.835	0.007	0.007	0.000	0.000	0.000	0.000
208	B	208	LEU	0	-0.004	-0.008	29.072	-0.011	-0.011	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.004	-0.027	32.458	-0.010	-0.010	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.024	0.014	30.464	-0.007	-0.007	0.000	0.000	0.000	0.000
211	B	211	ALA	0	0.001	-0.001	32.526	-0.005	-0.005	0.000	0.000	0.000	0.000
212	B	212	VAL	0	0.015	0.014	34.220	-0.010	-0.010	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.022	0.008	34.319	-0.011	-0.011	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.093	-0.050	33.699	-0.003	-0.003	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.050	-0.018	37.237	-0.006	-0.006	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.887	-0.939	35.582	0.153	0.153	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.950	0.940	37.449	-0.126	-0.126	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.056	-0.043	35.627	-0.013	-0.013	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.014	0.004	35.840	-0.008	-0.008	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.013	0.011	38.847	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.012	-0.010	41.023	-0.004	-0.004	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.912	0.945	43.369	-0.060	-0.060	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.051	-0.023	43.543	-0.006	-0.006	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.053	-0.004	42.653	0.005	0.005	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.052	-0.025	38.680	-0.010	-0.010	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.026	0.022	41.551	0.004	0.004	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.091	0.031	34.598	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.007	0.002	36.660	0.001	0.001	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.906	-0.951	36.929	0.040	0.040	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.039	0.013	32.153	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.017	0.001	32.856	0.009	0.009	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.001	0.002	32.193	-0.004	-0.004	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.044	-0.026	33.150	-0.008	-0.008	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.045	0.023	30.300	-0.004	-0.004	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.027	0.013	27.269	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.874	0.948	27.922	-0.023	-0.023	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.004	-0.001	28.618	-0.011	-0.011	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.045	-0.025	21.005	-0.004	-0.004	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.007	-0.006	24.271	0.033	0.033	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.834	-0.892	23.050	0.244	0.244	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.041	0.003	26.285	0.003	0.003	0.000	0.000	0.000	0.000
242	B	242	LEU	0	0.019	0.002	28.497	0.017	0.017	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.029	0.002	27.877	-0.020	-0.020	0.000	0.000	0.000	0.000
244	B	244	GLN	0	-0.025	-0.039	31.124	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.761	-0.859	28.890	0.183	0.183	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.012	-0.004	25.308	-0.008	-0.008	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.010	-0.008	30.194	0.007	0.007	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.824	-0.906	33.589	0.151	0.151	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.063	-0.031	27.357	0.008	0.008	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.023	-0.010	30.383	0.015	0.015	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.012	0.020	33.006	-0.008	-0.008	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.015	-0.016	33.962	-0.009	-0.009	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.046	0.031	30.839	-0.004	-0.004	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.064	-0.037	35.476	-0.013	-0.013	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.014	-0.018	38.145	-0.010	-0.010	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.036	-0.017	36.277	0.000	0.000	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.054	-0.046	37.641	-0.008	-0.008	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.010	0.021	40.527	-0.008	-0.008	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.028	0.002	39.414	-0.010	-0.010	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.078	0.062	39.581	0.010	0.010	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.052	0.019	35.036	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.007	-0.010	37.250	0.000	0.000	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.805	-0.884	39.332	0.092	0.092	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.008	0.010	34.795	-0.005	-0.005	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.093	-0.044	35.219	0.002	0.002	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.011	0.010	36.265	-0.006	-0.006	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.011	0.010	37.630	-0.006	-0.006	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.001	0.000	30.439	-0.003	-0.003	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.907	0.947	34.626	-0.060	-0.060	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.869	-0.919	36.319	0.061	0.061	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.014	-0.005	33.702	-0.005	-0.005	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.067	-0.022	30.171	-0.006	-0.006	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.076	-0.042	33.430	-0.007	-0.007	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.024	-0.009	36.139	-0.013	-0.013	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.022	0.029	34.179	-0.005	-0.005	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.018	-0.020	31.104	0.003	0.003	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.072	-0.041	35.149	-0.003	-0.003	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.010	0.006	35.508	0.000	0.000	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.897	0.973	35.866	-0.094	-0.094	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.015	-0.011	32.198	0.000	0.000	0.000	0.000	0.000	0.000
281	B	281	ILE	0	0.010	0.013	31.891	-0.006	-0.006	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.014	-0.006	30.205	0.012	0.012	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.033	-0.008	30.334	0.016	0.016	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.007	-0.001	27.031	-0.002	-0.002	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.026	-0.001	28.784	-0.009	-0.009	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.036	-0.010	23.662	-0.018	-0.018	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.018	0.013	27.259	0.018	0.018	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.771	-0.881	21.348	0.480	0.480	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.747	-0.831	20.668	0.366	0.366	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.800	-0.894	16.517	0.782	0.782	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.030	-0.020	20.400	0.079	0.079	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.014	-0.006	21.895	-0.063	-0.063	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.044	-0.003	24.555	-0.002	-0.002	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.012	0.013	24.969	-0.011	-0.011	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.790	-0.871	22.355	0.644	0.644	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.005	-0.002	25.470	-0.005	-0.005	0.000	0.000	0.000	0.000
297	B	297	VAL	0	-0.009	-0.004	28.610	-0.012	-0.012	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.816	0.915	21.594	-0.681	-0.681	0.000	0.000	0.000	0.000
299	B	299	GLN	0	0.015	0.010	26.167	0.013	0.013	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.113	-0.048	29.202	-0.017	-0.017	0.000	0.000	0.000	0.000
301	B	301	SER	-1	-0.981	-0.971	32.425	0.305	0.305	0.000	0.000	0.000	0.000
303	B	9110	HOH	0	-0.062	-0.039	29.010	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	9111	HOH	0	-0.012	-0.025	11.653	-0.014	-0.014	0.000	0.000	0.000	0.000
305	B	9123	HOH	0	-0.001	-0.010	40.603	-0.004	-0.004	0.000	0.000	0.000	0.000
306	B	9125	HOH	0	0.000	-0.001	17.036	0.019	0.019	0.000	0.000	0.000	0.000
307	B	9127	HOH	0	-0.001	-0.017	16.167	-0.008	-0.008	0.000	0.000	0.000	0.000
308	B	9130	HOH	0	0.018	-0.005	17.208	0.013	0.013	0.000	0.000	0.000	0.000
309	B	9133	HOH	0	-0.018	-0.028	4.475	-0.662	-0.600	0.000	-0.010	-0.052	0.000
310	B	9138	HOH	0	-0.011	-0.005	20.703	-0.017	-0.017	0.000	0.000	0.000	0.000
311	B	9149	HOH	0	-0.023	-0.032	10.032	0.128	0.128	0.000	0.000	0.000	0.000
312	B	9164	HOH	0	-0.003	0.005	12.310	0.077	0.077	0.000	0.000	0.000	0.000
313	B	9176	HOH	0	-0.024	-0.034	25.605	0.002	0.002	0.000	0.000	0.000	0.000
314	B	9203	HOH	0	-0.016	-0.035	24.639	0.020	0.020	0.000	0.000	0.000	0.000
315	B	9215	HOH	0	-0.035	-0.027	26.864	0.007	0.007	0.000	0.000	0.000	0.000
316	B	9216	HOH	0	-0.007	-0.023	18.449	-0.029	-0.029	0.000	0.000	0.000	0.000
317	B	9228	HOH	0	0.005	-0.001	8.659	-0.035	-0.035	0.000	0.000	0.000	0.000
318	B	9234	HOH	0	0.014	-0.002	9.555	0.083	0.083	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #302(B:9001:V2M )