FMO DATABASE

FMODB ID: G6V51

Calculation Name: 4NC9-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NC9

Chain ID: B

ChEMBL ID:

UniProt ID: A0QWG6

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	375
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5431255.365605
FMO2-HF: Nuclear repulsion	5290961.737476
FMO2-HF: Total energy	-140293.62813
FMO2-MP2: Total energy	-140704.500911

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:-1:GLY)

Summations of interaction energy for fragment #1(B:-1:GLY)

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.
-3.812	-2.227	-0.01	-0.798	-0.776	0.005

Interaction energy analysis for fragmet #1(B:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.007

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	1	MET	0	0.016	0.008	3.801	0.039	1.470	-0.009	-0.760	-0.662	0.005
4	B	2	ARG	1	0.847	0.923	6.475	1.226	1.226	0.000	0.000	0.000	0.000
5	B	3	ILE	0	0.018	0.006	8.970	0.192	0.192	0.000	0.000	0.000	0.000
6	B	4	GLY	0	0.015	0.024	12.534	0.097	0.097	0.000	0.000	0.000	0.000
7	B	5	MET	0	-0.002	-0.007	16.014	-0.037	-0.037	0.000	0.000	0.000	0.000
8	B	6	VAL	0	-0.040	-0.015	18.525	0.044	0.044	0.000	0.000	0.000	0.000
9	B	7	CYS	0	0.008	0.020	22.262	0.008	0.008	0.000	0.000	0.000	0.000
10	B	8	PRO	0	-0.010	0.003	24.684	0.016	0.016	0.000	0.000	0.000	0.000
11	B	9	TYR	0	0.014	-0.005	28.068	0.027	0.027	0.000	0.000	0.000	0.000
12	B	10	SER	0	-0.014	-0.009	28.561	-0.017	-0.017	0.000	0.000	0.000	0.000
13	B	11	PHE	0	0.080	0.013	23.806	0.006	0.006	0.000	0.000	0.000	0.000
14	B	12	ASP	-1	-0.880	-0.950	29.696	-0.176	-0.176	0.000	0.000	0.000	0.000
15	B	13	VAL	0	-0.052	-0.017	32.926	0.011	0.011	0.000	0.000	0.000	0.000
16	B	14	PRO	0	0.044	0.031	31.381	-0.014	-0.014	0.000	0.000	0.000	0.000
17	B	15	GLY	0	0.029	0.000	30.100	0.012	0.012	0.000	0.000	0.000	0.000
18	B	16	GLY	0	0.033	0.016	28.187	-0.012	-0.012	0.000	0.000	0.000	0.000
19	B	17	VAL	0	0.024	0.011	24.995	-0.018	-0.018	0.000	0.000	0.000	0.000
20	B	18	GLN	0	0.013	-0.006	24.374	-0.035	-0.035	0.000	0.000	0.000	0.000
21	B	19	SER	0	0.054	0.020	24.209	-0.022	-0.022	0.000	0.000	0.000	0.000
22	B	20	HIS	0	0.010	0.017	19.986	-0.009	-0.009	0.000	0.000	0.000	0.000
23	B	21	VAL	0	-0.018	-0.018	20.084	-0.041	-0.041	0.000	0.000	0.000	0.000
24	B	22	LEU	0	-0.037	-0.019	19.233	-0.056	-0.056	0.000	0.000	0.000	0.000
25	B	23	GLN	0	0.095	0.053	19.165	-0.052	-0.052	0.000	0.000	0.000	0.000
26	B	24	LEU	0	0.021	0.022	14.116	-0.040	-0.040	0.000	0.000	0.000	0.000
27	B	25	ALA	0	-0.029	-0.031	14.808	-0.118	-0.118	0.000	0.000	0.000	0.000
28	B	26	GLU	-1	-0.953	-0.973	14.557	-0.553	-0.553	0.000	0.000	0.000	0.000
29	B	27	VAL	0	0.052	0.025	12.612	-0.067	-0.067	0.000	0.000	0.000	0.000
30	B	28	LEU	0	-0.041	-0.030	9.904	-0.152	-0.152	0.000	0.000	0.000	0.000
31	B	29	ARG	1	0.824	0.876	9.774	0.550	0.550	0.000	0.000	0.000	0.000
32	B	30	ASP	-1	-0.897	-0.929	10.780	-0.786	-0.786	0.000	0.000	0.000	0.000
33	B	31	ALA	0	-0.097	-0.040	7.183	0.076	0.076	0.000	0.000	0.000	0.000
34	B	32	GLY	0	-0.056	-0.031	6.230	-0.633	-0.633	0.000	0.000	0.000	0.000
35	B	33	HIS	0	-0.020	-0.009	4.197	-0.605	-0.451	-0.001	-0.038	-0.114	0.000
36	B	34	GLU	-1	-0.871	-0.902	8.461	-0.415	-0.415	0.000	0.000	0.000	0.000
37	B	35	VAL	0	0.015	0.014	11.207	-0.049	-0.049	0.000	0.000	0.000	0.000
38	B	36	SER	0	-0.024	-0.008	13.721	0.150	0.150	0.000	0.000	0.000	0.000
39	B	37	VAL	0	0.043	0.020	17.249	0.006	0.006	0.000	0.000	0.000	0.000
40	B	38	LEU	0	-0.043	-0.005	20.131	0.050	0.050	0.000	0.000	0.000	0.000
41	B	39	ALA	0	0.059	0.036	23.205	0.005	0.005	0.000	0.000	0.000	0.000
42	B	40	PRO	0	-0.021	-0.018	26.193	0.015	0.015	0.000	0.000	0.000	0.000
43	B	41	ALA	0	-0.109	-0.052	29.289	-0.008	-0.008	0.000	0.000	0.000	0.000
44	B	42	SER	0	0.019	0.008	29.650	0.005	0.005	0.000	0.000	0.000	0.000
45	B	43	PRO	0	-0.035	-0.010	31.380	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	44	HIS	1	0.833	0.922	33.838	0.152	0.152	0.000	0.000	0.000	0.000
47	B	45	VAL	0	0.090	0.050	30.146	0.009	0.009	0.000	0.000	0.000	0.000
48	B	46	LYS	1	0.903	0.962	26.621	0.249	0.249	0.000	0.000	0.000	0.000
49	B	47	LEU	0	0.038	0.017	25.369	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	48	PRO	0	0.028	0.007	21.313	0.026	0.026	0.000	0.000	0.000	0.000
51	B	49	ASP	-1	-0.895	-0.942	19.807	-0.438	-0.438	0.000	0.000	0.000	0.000
52	B	50	TYR	0	0.032	0.016	17.980	0.017	0.017	0.000	0.000	0.000	0.000
53	B	51	VAL	0	-0.028	-0.007	19.923	-0.019	-0.019	0.000	0.000	0.000	0.000
54	B	52	VAL	0	-0.008	-0.008	21.765	0.047	0.047	0.000	0.000	0.000	0.000
55	B	53	SER	0	0.023	0.009	24.382	0.010	0.010	0.000	0.000	0.000	0.000
56	B	54	GLY	0	0.035	-0.003	27.868	0.006	0.006	0.000	0.000	0.000	0.000
57	B	55	GLY	0	-0.031	0.000	28.910	0.015	0.015	0.000	0.000	0.000	0.000
58	B	56	LYS	1	0.977	0.967	32.604	0.154	0.154	0.000	0.000	0.000	0.000
59	B	57	ALA	0	-0.008	0.016	35.470	0.002	0.002	0.000	0.000	0.000	0.000
60	B	58	VAL	0	-0.002	-0.010	37.183	0.006	0.006	0.000	0.000	0.000	0.000
61	B	59	PRO	0	0.046	0.006	40.830	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	60	ILE	0	-0.024	0.013	40.386	0.002	0.002	0.000	0.000	0.000	0.000
63	B	61	PRO	0	0.041	0.007	41.955	0.004	0.004	0.000	0.000	0.000	0.000
64	B	62	TYR	0	0.012	-0.006	39.365	0.002	0.002	0.000	0.000	0.000	0.000
65	B	63	ASN	0	0.007	-0.002	42.364	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	64	GLY	0	0.046	0.047	44.404	0.001	0.001	0.000	0.000	0.000	0.000
67	B	65	SER	0	-0.071	-0.030	46.810	0.003	0.003	0.000	0.000	0.000	0.000
68	B	66	VAL	0	0.010	0.001	45.574	0.002	0.002	0.000	0.000	0.000	0.000
69	B	67	ALA	0	0.015	0.014	46.398	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	68	ARG	1	0.920	0.949	41.711	0.101	0.101	0.000	0.000	0.000	0.000
71	B	69	LEU	0	0.023	0.017	38.838	0.000	0.000	0.000	0.000	0.000	0.000
72	B	70	ARG	1	0.942	0.967	36.957	0.128	0.128	0.000	0.000	0.000	0.000
73	B	71	PHE	0	0.079	0.033	32.829	0.002	0.002	0.000	0.000	0.000	0.000
74	B	72	GLY	0	0.020	0.019	35.762	0.004	0.004	0.000	0.000	0.000	0.000
75	B	73	PRO	0	0.068	0.015	35.343	-0.010	-0.010	0.000	0.000	0.000	0.000
76	B	74	ALA	0	-0.017	-0.004	34.460	-0.006	-0.006	0.000	0.000	0.000	0.000
77	B	75	THR	0	0.004	-0.008	30.499	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	76	HIS	0	0.038	0.024	30.257	-0.017	-0.017	0.000	0.000	0.000	0.000
79	B	77	ARG	1	0.931	0.972	29.754	0.148	0.148	0.000	0.000	0.000	0.000
80	B	78	LYS	1	0.878	0.950	26.023	0.256	0.256	0.000	0.000	0.000	0.000
81	B	79	VAL	0	0.055	0.026	25.268	-0.015	-0.015	0.000	0.000	0.000	0.000
82	B	80	LYS	1	0.995	1.000	24.839	0.161	0.161	0.000	0.000	0.000	0.000
83	B	81	LYS	1	0.792	0.893	24.767	0.223	0.223	0.000	0.000	0.000	0.000
84	B	82	TRP	0	-0.032	-0.018	19.187	0.016	0.016	0.000	0.000	0.000	0.000
85	B	83	ILE	0	0.017	0.005	20.163	-0.027	-0.027	0.000	0.000	0.000	0.000
86	B	84	ALA	0	-0.022	-0.016	19.800	-0.021	-0.021	0.000	0.000	0.000	0.000
87	B	85	GLU	-1	-0.895	-0.939	20.556	-0.257	-0.257	0.000	0.000	0.000	0.000
88	B	86	GLY	0	0.012	0.009	17.773	-0.010	-0.010	0.000	0.000	0.000	0.000
89	B	87	ASP	-1	-0.829	-0.902	14.205	-0.550	-0.550	0.000	0.000	0.000	0.000
90	B	88	PHE	0	-0.011	0.002	13.151	-0.046	-0.046	0.000	0.000	0.000	0.000
91	B	89	ASP	-1	-0.787	-0.905	8.653	-1.205	-1.205	0.000	0.000	0.000	0.000
92	B	90	VAL	0	-0.010	-0.005	11.079	0.117	0.117	0.000	0.000	0.000	0.000
93	B	91	LEU	0	-0.033	-0.013	13.436	-0.021	-0.021	0.000	0.000	0.000	0.000
94	B	92	HIS	0	0.021	0.021	15.655	-0.025	-0.025	0.000	0.000	0.000	0.000
95	B	93	ILE	0	-0.047	-0.031	17.666	0.021	0.021	0.000	0.000	0.000	0.000
96	B	94	HIS	0	0.057	0.026	18.631	0.047	0.047	0.000	0.000	0.000	0.000
97	B	95	GLU	-1	-0.832	-0.903	23.513	-0.208	-0.208	0.000	0.000	0.000	0.000
98	B	96	PRO	0	-0.019	-0.017	25.089	0.012	0.012	0.000	0.000	0.000	0.000
99	B	97	ASN	0	0.015	0.009	27.627	0.003	0.003	0.000	0.000	0.000	0.000
100	B	98	ALA	0	0.006	0.019	30.467	0.016	0.016	0.000	0.000	0.000	0.000
101	B	99	PRO	0	-0.032	-0.025	31.425	-0.006	-0.006	0.000	0.000	0.000	0.000
102	B	100	SER	0	-0.049	-0.054	30.346	0.005	0.005	0.000	0.000	0.000	0.000
103	B	101	LEU	0	0.015	-0.007	26.761	0.004	0.004	0.000	0.000	0.000	0.000
104	B	102	SER	0	0.035	0.004	25.435	-0.010	-0.010	0.000	0.000	0.000	0.000
105	B	103	MET	0	0.046	0.041	26.223	0.000	0.000	0.000	0.000	0.000	0.000
106	B	104	LEU	0	-0.060	-0.030	28.391	0.004	0.004	0.000	0.000	0.000	0.000
107	B	105	ALA	0	0.014	0.002	23.380	0.005	0.005	0.000	0.000	0.000	0.000
108	B	106	LEU	0	0.015	0.009	23.832	-0.007	-0.007	0.000	0.000	0.000	0.000
109	B	107	GLN	0	-0.081	-0.046	25.399	0.007	0.007	0.000	0.000	0.000	0.000
110	B	108	ALA	0	-0.103	-0.050	25.703	0.011	0.011	0.000	0.000	0.000	0.000
111	B	109	ALA	0	0.011	0.006	21.024	0.007	0.007	0.000	0.000	0.000	0.000
112	B	110	GLU	-1	-0.919	-0.969	21.630	-0.144	-0.144	0.000	0.000	0.000	0.000
113	B	111	GLY	0	0.030	0.007	18.249	-0.028	-0.028	0.000	0.000	0.000	0.000
114	B	112	PRO	0	0.001	-0.008	13.699	0.025	0.025	0.000	0.000	0.000	0.000
115	B	113	ILE	0	-0.032	-0.014	16.313	-0.041	-0.041	0.000	0.000	0.000	0.000
116	B	114	VAL	0	0.041	0.020	14.871	0.027	0.027	0.000	0.000	0.000	0.000
117	B	115	ALA	0	-0.025	0.000	18.229	-0.013	-0.013	0.000	0.000	0.000	0.000
118	B	116	THR	0	0.016	-0.003	19.979	-0.019	-0.019	0.000	0.000	0.000	0.000
119	B	117	PHE	0	-0.026	-0.019	22.081	0.009	0.009	0.000	0.000	0.000	0.000
120	B	118	HIS	0	0.033	0.009	22.952	0.015	0.015	0.000	0.000	0.000	0.000
121	B	119	THR	0	-0.002	-0.006	26.835	0.022	0.022	0.000	0.000	0.000	0.000
122	B	120	SER	0	-0.022	-0.006	30.077	-0.007	-0.007	0.000	0.000	0.000	0.000
123	B	121	THR	0	-0.003	-0.010	29.908	0.008	0.008	0.000	0.000	0.000	0.000
124	B	122	THR	0	0.019	0.011	27.477	-0.011	-0.011	0.000	0.000	0.000	0.000
125	B	123	LYS	1	0.890	0.934	25.013	0.137	0.137	0.000	0.000	0.000	0.000
126	B	124	SER	0	-0.017	-0.006	22.774	0.009	0.009	0.000	0.000	0.000	0.000
127	B	125	LEU	0	0.005	0.008	23.591	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	126	THR	0	-0.020	-0.004	17.663	-0.025	-0.025	0.000	0.000	0.000	0.000
129	B	127	LEU	0	0.001	0.016	19.924	0.020	0.020	0.000	0.000	0.000	0.000
130	B	128	SER	0	0.014	0.005	17.049	-0.014	-0.014	0.000	0.000	0.000	0.000
131	B	129	VAL	0	0.005	0.002	19.233	0.042	0.042	0.000	0.000	0.000	0.000
132	B	130	PHE	0	0.054	0.029	16.972	-0.037	-0.037	0.000	0.000	0.000	0.000
133	B	131	GLN	0	-0.023	0.002	20.068	0.043	0.043	0.000	0.000	0.000	0.000
134	B	132	GLY	0	0.083	0.049	22.129	-0.005	-0.005	0.000	0.000	0.000	0.000
135	B	133	ILE	0	-0.068	-0.034	24.425	0.009	0.009	0.000	0.000	0.000	0.000
136	B	134	LEU	0	0.080	0.015	21.641	0.000	0.000	0.000	0.000	0.000	0.000
137	B	135	ARG	1	0.894	0.948	23.864	0.046	0.046	0.000	0.000	0.000	0.000
138	B	136	PRO	0	0.002	0.010	22.823	0.017	0.017	0.000	0.000	0.000	0.000
139	B	137	TYR	0	0.060	0.033	22.122	-0.007	-0.007	0.000	0.000	0.000	0.000
140	B	138	HIS	0	0.004	0.023	23.310	0.017	0.017	0.000	0.000	0.000	0.000
141	B	139	GLU	-1	-0.820	-0.894	23.490	0.005	0.005	0.000	0.000	0.000	0.000
142	B	140	LYS	1	0.744	0.851	24.606	0.011	0.011	0.000	0.000	0.000	0.000
143	B	141	ILE	0	0.031	0.026	30.242	0.002	0.002	0.000	0.000	0.000	0.000
144	B	142	ILE	0	0.022	0.008	33.271	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	143	GLY	0	0.023	0.007	36.681	0.000	0.000	0.000	0.000	0.000	0.000
146	B	144	ARG	1	0.906	0.954	38.619	-0.009	-0.009	0.000	0.000	0.000	0.000
147	B	145	ILE	0	-0.036	-0.023	35.911	0.003	0.003	0.000	0.000	0.000	0.000
148	B	146	ALA	0	0.025	0.030	33.255	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	147	VAL	0	0.028	0.007	28.723	0.004	0.004	0.000	0.000	0.000	0.000
150	B	148	SER	0	-0.031	-0.034	28.332	-0.005	-0.005	0.000	0.000	0.000	0.000
151	B	149	ASP	-1	-0.847	-0.925	21.857	0.080	0.080	0.000	0.000	0.000	0.000
152	B	150	LEU	0	-0.006	-0.018	24.575	-0.009	-0.009	0.000	0.000	0.000	0.000
153	B	151	ALA	0	0.029	0.028	21.365	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	152	ARG	1	0.989	0.996	15.525	-0.009	-0.009	0.000	0.000	0.000	0.000
155	B	153	ARG	1	0.805	0.888	20.225	0.011	0.011	0.000	0.000	0.000	0.000
156	B	154	TRP	0	0.028	-0.002	22.415	-0.018	-0.018	0.000	0.000	0.000	0.000
157	B	155	GLN	0	-0.033	-0.020	15.835	0.006	0.006	0.000	0.000	0.000	0.000
158	B	156	MET	0	-0.016	-0.016	17.156	-0.015	-0.015	0.000	0.000	0.000	0.000
159	B	157	GLU	-1	-0.872	-0.928	19.559	-0.047	-0.047	0.000	0.000	0.000	0.000
160	B	158	ALA	0	-0.059	-0.011	19.036	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	159	LEU	0	-0.055	-0.004	15.026	-0.011	-0.011	0.000	0.000	0.000	0.000
162	B	160	GLY	0	-0.041	-0.024	17.497	0.005	0.005	0.000	0.000	0.000	0.000
163	B	161	SER	0	-0.064	-0.049	17.884	0.015	0.015	0.000	0.000	0.000	0.000
164	B	162	ASP	-1	-0.901	-0.956	19.950	-0.126	-0.126	0.000	0.000	0.000	0.000
165	B	163	ALA	0	-0.092	-0.054	22.801	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	164	VAL	0	0.056	0.034	18.658	0.018	0.018	0.000	0.000	0.000	0.000
167	B	165	GLU	-1	-0.863	-0.920	21.780	-0.163	-0.163	0.000	0.000	0.000	0.000
168	B	166	ILE	0	-0.076	-0.032	17.222	0.004	0.004	0.000	0.000	0.000	0.000
169	B	167	PRO	0	-0.058	-0.022	20.445	0.015	0.015	0.000	0.000	0.000	0.000
170	B	168	ASN	0	0.001	-0.004	21.342	-0.038	-0.038	0.000	0.000	0.000	0.000
171	B	169	GLY	0	0.033	0.005	19.729	0.015	0.015	0.000	0.000	0.000	0.000
172	B	170	VAL	0	-0.014	-0.011	20.590	0.013	0.013	0.000	0.000	0.000	0.000
173	B	171	ASP	-1	-0.843	-0.915	20.452	-0.323	-0.323	0.000	0.000	0.000	0.000
174	B	172	VAL	0	0.022	0.003	21.782	0.025	0.025	0.000	0.000	0.000	0.000
175	B	173	ALA	0	0.053	0.034	22.079	0.020	0.020	0.000	0.000	0.000	0.000
176	B	174	SER	0	-0.036	-0.008	23.595	0.023	0.023	0.000	0.000	0.000	0.000
177	B	175	PHE	0	-0.017	-0.028	25.395	0.015	0.015	0.000	0.000	0.000	0.000
178	B	176	ALA	0	0.008	0.007	26.784	0.014	0.014	0.000	0.000	0.000	0.000
179	B	177	ASP	-1	-0.959	-0.999	25.277	-0.122	-0.122	0.000	0.000	0.000	0.000
180	B	178	ALA	0	-0.030	0.003	28.384	0.003	0.003	0.000	0.000	0.000	0.000
181	B	179	PRO	0	-0.022	-0.007	30.205	0.012	0.012	0.000	0.000	0.000	0.000
182	B	180	LEU	0	0.018	0.026	33.220	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	181	LEU	0	-0.021	0.001	36.733	0.000	0.000	0.000	0.000	0.000	0.000
184	B	182	ASP	-1	-0.928	-0.979	38.388	-0.076	-0.076	0.000	0.000	0.000	0.000
185	B	183	GLY	0	-0.050	-0.031	41.696	0.000	0.000	0.000	0.000	0.000	0.000
186	B	184	TYR	0	-0.105	-0.054	40.927	0.001	0.001	0.000	0.000	0.000	0.000
187	B	185	PRO	0	0.049	0.005	40.819	0.000	0.000	0.000	0.000	0.000	0.000
188	B	186	ARG	1	0.836	0.906	43.182	0.057	0.057	0.000	0.000	0.000	0.000
189	B	187	GLU	-1	-0.923	-0.962	46.821	-0.042	-0.042	0.000	0.000	0.000	0.000
190	B	188	GLY	0	-0.025	0.001	49.567	0.001	0.001	0.000	0.000	0.000	0.000
191	B	189	ARG	1	0.834	0.911	46.022	0.046	0.046	0.000	0.000	0.000	0.000
192	B	190	THR	0	-0.085	-0.041	43.421	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	191	VAL	0	-0.006	0.000	43.662	0.000	0.000	0.000	0.000	0.000	0.000
194	B	192	LEU	0	-0.020	0.005	37.749	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	193	PHE	0	0.011	0.005	41.581	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	194	LEU	0	0.038	0.008	35.576	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	195	GLY	0	-0.004	-0.008	38.777	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	196	ARG	1	0.763	0.872	39.729	0.105	0.105	0.000	0.000	0.000	0.000
199	B	197	TYR	0	0.028	-0.002	42.339	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	198	ASP	-1	-0.722	-0.828	45.494	-0.087	-0.087	0.000	0.000	0.000	0.000
201	B	199	GLU	-1	-0.844	-0.902	41.796	-0.110	-0.110	0.000	0.000	0.000	0.000
202	B	200	PRO	0	0.077	0.033	46.180	0.000	0.000	0.000	0.000	0.000	0.000
203	B	201	ARG	1	0.839	0.911	40.644	0.109	0.109	0.000	0.000	0.000	0.000
204	B	202	LYS	1	0.822	0.907	39.412	0.113	0.113	0.000	0.000	0.000	0.000
205	B	203	GLY	0	0.058	0.045	43.578	0.000	0.000	0.000	0.000	0.000	0.000
206	B	204	MET	0	0.040	0.017	46.729	0.001	0.001	0.000	0.000	0.000	0.000
207	B	205	ALA	0	0.017	0.009	47.857	0.002	0.002	0.000	0.000	0.000	0.000
208	B	206	VAL	0	0.025	0.019	48.594	0.003	0.003	0.000	0.000	0.000	0.000
209	B	207	LEU	0	0.005	-0.002	45.824	0.002	0.002	0.000	0.000	0.000	0.000
210	B	208	LEU	0	-0.015	-0.008	49.659	0.002	0.002	0.000	0.000	0.000	0.000
211	B	209	ALA	0	0.025	-0.003	52.780	0.002	0.002	0.000	0.000	0.000	0.000
212	B	210	ALA	0	-0.031	-0.008	51.357	0.002	0.002	0.000	0.000	0.000	0.000
213	B	211	LEU	0	-0.003	0.004	51.759	0.002	0.002	0.000	0.000	0.000	0.000
214	B	212	PRO	0	0.028	0.012	53.658	0.002	0.002	0.000	0.000	0.000	0.000
215	B	213	LYS	1	0.857	0.902	56.067	0.043	0.043	0.000	0.000	0.000	0.000
216	B	214	LEU	0	0.001	0.011	49.824	0.002	0.002	0.000	0.000	0.000	0.000
217	B	215	VAL	0	0.012	0.013	54.235	0.001	0.001	0.000	0.000	0.000	0.000
218	B	216	ALA	0	-0.028	-0.006	55.709	0.002	0.002	0.000	0.000	0.000	0.000
219	B	217	ARG	1	0.788	0.861	54.210	0.039	0.039	0.000	0.000	0.000	0.000
220	B	218	PHE	0	-0.009	-0.009	51.415	0.000	0.000	0.000	0.000	0.000	0.000
221	B	219	PRO	0	0.038	0.016	54.178	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	220	ASP	-1	-0.863	-0.918	52.987	-0.047	-0.047	0.000	0.000	0.000	0.000
223	B	221	VAL	0	-0.009	0.018	49.277	-0.002	-0.002	0.000	0.000	0.000	0.000
224	B	222	GLU	-1	-0.819	-0.896	46.070	-0.068	-0.068	0.000	0.000	0.000	0.000
225	B	223	ILE	0	0.013	-0.001	46.474	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	224	LEU	0	0.011	0.007	40.838	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	225	ILE	0	-0.007	-0.005	43.222	-0.003	-0.003	0.000	0.000	0.000	0.000
228	B	226	VAL	0	0.028	0.019	37.264	0.000	0.000	0.000	0.000	0.000	0.000
229	B	227	GLY	0	0.032	0.001	39.847	-0.005	-0.005	0.000	0.000	0.000	0.000
230	B	228	ARG	1	0.755	0.844	40.793	0.097	0.097	0.000	0.000	0.000	0.000
231	B	229	GLY	0	0.017	-0.014	42.896	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	230	ASP	-1	-0.852	-0.906	46.394	-0.071	-0.071	0.000	0.000	0.000	0.000
233	B	231	GLU	-1	-0.814	-0.908	47.424	-0.081	-0.081	0.000	0.000	0.000	0.000
234	B	232	ASP	-1	-0.901	-0.953	51.046	-0.061	-0.061	0.000	0.000	0.000	0.000
235	B	233	GLU	-1	-0.951	-0.973	53.400	-0.064	-0.064	0.000	0.000	0.000	0.000
236	B	234	LEU	0	-0.040	-0.012	49.829	0.002	0.002	0.000	0.000	0.000	0.000
237	B	235	ARG	1	0.963	0.965	51.183	0.065	0.065	0.000	0.000	0.000	0.000
238	B	236	GLU	-1	-0.940	-0.963	55.142	-0.048	-0.048	0.000	0.000	0.000	0.000
239	B	237	GLN	0	-0.085	-0.044	55.318	0.003	0.003	0.000	0.000	0.000	0.000
240	B	238	ALA	0	-0.074	-0.030	54.315	0.001	0.001	0.000	0.000	0.000	0.000
241	B	239	GLY	0	0.006	0.017	56.395	0.002	0.002	0.000	0.000	0.000	0.000
242	B	240	ASP	-1	-0.944	-0.987	59.294	-0.044	-0.044	0.000	0.000	0.000	0.000
243	B	241	LEU	0	0.009	0.002	56.438	0.000	0.000	0.000	0.000	0.000	0.000
244	B	242	ALA	0	-0.011	-0.002	54.854	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	243	GLY	0	-0.058	-0.029	54.594	-0.002	-0.002	0.000	0.000	0.000	0.000
246	B	244	HIS	0	-0.056	-0.018	52.212	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	245	LEU	0	-0.033	-0.022	49.508	-0.002	-0.002	0.000	0.000	0.000	0.000
248	B	246	ARG	1	0.921	0.966	44.419	0.078	0.078	0.000	0.000	0.000	0.000
249	B	247	PHE	0	-0.030	-0.020	45.349	0.000	0.000	0.000	0.000	0.000	0.000
250	B	248	LEU	0	0.019	0.023	39.788	0.001	0.001	0.000	0.000	0.000	0.000
251	B	249	GLY	0	-0.006	0.008	42.153	-0.002	-0.002	0.000	0.000	0.000	0.000
252	B	250	GLN	0	-0.135	-0.081	35.923	0.000	0.000	0.000	0.000	0.000	0.000
253	B	251	VAL	0	0.030	0.022	35.901	0.002	0.002	0.000	0.000	0.000	0.000
254	B	252	ASP	-1	-0.855	-0.907	31.687	-0.156	-0.156	0.000	0.000	0.000	0.000
255	B	253	ASP	-1	-0.867	-0.963	27.369	-0.217	-0.217	0.000	0.000	0.000	0.000
256	B	254	ALA	0	0.045	0.037	29.493	0.003	0.003	0.000	0.000	0.000	0.000
257	B	255	THR	0	-0.008	-0.030	30.589	0.011	0.011	0.000	0.000	0.000	0.000
258	B	256	LYS	1	0.751	0.869	30.171	0.186	0.186	0.000	0.000	0.000	0.000
259	B	257	ALA	0	0.040	0.021	29.728	0.008	0.008	0.000	0.000	0.000	0.000
260	B	258	SER	0	0.008	-0.008	31.788	0.005	0.005	0.000	0.000	0.000	0.000
261	B	259	ALA	0	-0.042	-0.005	34.208	0.010	0.010	0.000	0.000	0.000	0.000
262	B	260	MET	0	-0.085	-0.052	32.479	0.003	0.003	0.000	0.000	0.000	0.000
263	B	261	ARG	1	0.875	0.957	31.864	0.110	0.110	0.000	0.000	0.000	0.000
264	B	262	SER	0	-0.034	-0.035	35.090	0.008	0.008	0.000	0.000	0.000	0.000
265	B	263	ALA	0	-0.057	-0.017	38.465	0.006	0.006	0.000	0.000	0.000	0.000
266	B	264	ASP	-1	-0.787	-0.903	39.464	-0.060	-0.060	0.000	0.000	0.000	0.000
267	B	265	VAL	0	-0.037	-0.026	40.689	0.001	0.001	0.000	0.000	0.000	0.000
268	B	266	TYR	0	0.011	0.011	36.716	-0.003	-0.003	0.000	0.000	0.000	0.000
269	B	267	CYS	0	-0.040	-0.019	39.776	0.003	0.003	0.000	0.000	0.000	0.000
270	B	268	ALA	0	-0.005	-0.015	38.886	-0.005	-0.005	0.000	0.000	0.000	0.000
271	B	269	PRO	0	0.021	0.016	41.010	0.001	0.001	0.000	0.000	0.000	0.000
272	B	270	HIS	0	0.018	0.023	39.347	0.004	0.004	0.000	0.000	0.000	0.000
273	B	271	LEU	0	0.073	0.052	43.030	0.003	0.003	0.000	0.000	0.000	0.000
274	B	272	GLY	0	0.018	-0.011	42.635	-0.003	-0.003	0.000	0.000	0.000	0.000
275	B	273	GLY	0	-0.042	-0.014	40.711	-0.003	-0.003	0.000	0.000	0.000	0.000
276	B	274	GLU	-1	-0.822	-0.896	37.030	-0.111	-0.111	0.000	0.000	0.000	0.000
277	B	275	SER	0	-0.034	-0.041	33.783	-0.005	-0.005	0.000	0.000	0.000	0.000
278	B	276	PHE	0	-0.010	-0.013	33.644	-0.012	-0.012	0.000	0.000	0.000	0.000
279	B	277	GLY	0	0.026	0.016	33.054	0.000	0.000	0.000	0.000	0.000	0.000
280	B	278	ILE	0	0.025	-0.007	25.964	0.004	0.004	0.000	0.000	0.000	0.000
281	B	279	VAL	0	0.027	0.024	29.888	-0.003	-0.003	0.000	0.000	0.000	0.000
282	B	280	LEU	0	-0.006	0.012	32.185	0.004	0.004	0.000	0.000	0.000	0.000
283	B	281	VAL	0	0.012	0.010	26.950	0.005	0.005	0.000	0.000	0.000	0.000
284	B	282	GLU	-1	-0.775	-0.874	27.987	-0.188	-0.188	0.000	0.000	0.000	0.000
285	B	283	ALA	0	0.001	0.003	29.687	0.004	0.004	0.000	0.000	0.000	0.000
286	B	284	MET	0	-0.048	-0.030	30.361	0.006	0.006	0.000	0.000	0.000	0.000
287	B	285	ALA	0	-0.047	-0.017	27.000	0.005	0.005	0.000	0.000	0.000	0.000
288	B	286	ALA	0	-0.026	-0.016	28.810	0.002	0.002	0.000	0.000	0.000	0.000
289	B	287	GLY	0	0.010	0.019	31.452	0.007	0.007	0.000	0.000	0.000	0.000
290	B	288	THR	0	-0.058	-0.038	33.105	0.009	0.009	0.000	0.000	0.000	0.000
291	B	289	ALA	0	-0.011	-0.001	35.829	-0.003	-0.003	0.000	0.000	0.000	0.000
292	B	290	VAL	0	0.016	0.001	35.299	-0.002	-0.002	0.000	0.000	0.000	0.000
293	B	291	VAL	0	-0.026	-0.011	38.684	0.005	0.005	0.000	0.000	0.000	0.000
294	B	292	ALA	0	0.002	-0.001	39.515	-0.004	-0.004	0.000	0.000	0.000	0.000
295	B	293	SER	0	0.040	-0.004	41.631	0.003	0.003	0.000	0.000	0.000	0.000
296	B	294	ASP	-1	-0.853	-0.917	41.726	-0.069	-0.069	0.000	0.000	0.000	0.000
297	B	295	LEU	0	-0.029	-0.002	39.991	0.000	0.000	0.000	0.000	0.000	0.000
298	B	296	ASP	-1	-0.830	-0.920	38.993	-0.082	-0.082	0.000	0.000	0.000	0.000
299	B	297	ALA	0	-0.086	-0.047	34.917	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	298	PHE	0	0.003	-0.017	35.286	-0.006	-0.006	0.000	0.000	0.000	0.000
301	B	299	ARG	1	0.840	0.899	36.691	0.066	0.066	0.000	0.000	0.000	0.000
302	B	300	ARG	1	0.851	0.917	33.436	0.112	0.112	0.000	0.000	0.000	0.000
303	B	301	VAL	0	-0.070	-0.034	31.252	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	302	LEU	0	0.033	0.009	32.788	-0.002	-0.002	0.000	0.000	0.000	0.000
305	B	303	ALA	0	-0.056	-0.022	33.639	0.006	0.006	0.000	0.000	0.000	0.000
306	B	304	ASP	-1	-0.860	-0.924	35.574	-0.063	-0.063	0.000	0.000	0.000	0.000
307	B	305	GLY	0	-0.033	-0.009	39.128	0.005	0.005	0.000	0.000	0.000	0.000
308	B	306	ASP	-1	-0.874	-0.923	36.384	-0.052	-0.052	0.000	0.000	0.000	0.000
309	B	307	ALA	0	-0.005	-0.008	34.069	0.001	0.001	0.000	0.000	0.000	0.000
310	B	308	GLY	0	0.018	0.003	36.024	-0.004	-0.004	0.000	0.000	0.000	0.000
311	B	309	ARG	1	0.877	0.954	38.842	0.055	0.055	0.000	0.000	0.000	0.000
312	B	310	LEU	0	-0.013	0.000	39.618	-0.003	-0.003	0.000	0.000	0.000	0.000
313	B	311	VAL	0	-0.041	-0.009	43.352	0.005	0.005	0.000	0.000	0.000	0.000
314	B	312	PRO	0	0.025	0.001	45.969	-0.003	-0.003	0.000	0.000	0.000	0.000
315	B	313	VAL	0	-0.006	-0.013	46.607	-0.002	-0.002	0.000	0.000	0.000	0.000
316	B	314	ASP	-1	-0.946	-0.979	48.706	-0.059	-0.059	0.000	0.000	0.000	0.000
317	B	315	ASP	-1	-0.853	-0.912	50.725	-0.048	-0.048	0.000	0.000	0.000	0.000
318	B	316	ALA	0	0.047	0.012	51.000	-0.002	-0.002	0.000	0.000	0.000	0.000
319	B	317	ASP	-1	-0.863	-0.913	52.683	-0.044	-0.044	0.000	0.000	0.000	0.000
320	B	318	GLY	0	0.026	0.009	51.743	0.001	0.001	0.000	0.000	0.000	0.000
321	B	319	MET	0	-0.015	-0.004	45.235	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	320	ALA	0	0.028	0.008	49.276	-0.001	-0.001	0.000	0.000	0.000	0.000
323	B	321	ALA	0	-0.032	-0.012	51.519	0.001	0.001	0.000	0.000	0.000	0.000
324	B	322	ALA	0	-0.044	-0.027	46.640	0.001	0.001	0.000	0.000	0.000	0.000
325	B	323	LEU	0	0.011	-0.002	45.371	0.000	0.000	0.000	0.000	0.000	0.000
326	B	324	ILE	0	0.020	0.012	47.992	0.001	0.001	0.000	0.000	0.000	0.000
327	B	325	GLY	0	-0.039	-0.015	50.258	0.001	0.001	0.000	0.000	0.000	0.000
328	B	326	ILE	0	-0.039	-0.034	43.526	0.001	0.001	0.000	0.000	0.000	0.000
329	B	327	LEU	0	0.007	0.009	45.518	0.000	0.000	0.000	0.000	0.000	0.000
330	B	328	GLU	-1	-0.884	-0.908	47.634	-0.036	-0.036	0.000	0.000	0.000	0.000
331	B	329	ASP	-1	-0.843	-0.916	48.106	-0.034	-0.034	0.000	0.000	0.000	0.000
332	B	330	ASP	-1	-0.736	-0.864	45.248	-0.047	-0.047	0.000	0.000	0.000	0.000
333	B	331	GLN	0	-0.088	-0.056	43.901	-0.001	-0.001	0.000	0.000	0.000	0.000
334	B	332	LEU	0	-0.051	0.001	43.971	0.000	0.000	0.000	0.000	0.000	0.000
335	B	333	ARG	1	0.801	0.894	41.210	0.052	0.052	0.000	0.000	0.000	0.000
336	B	334	ALA	0	0.032	0.018	39.685	-0.004	-0.004	0.000	0.000	0.000	0.000
337	B	335	GLY	0	0.044	0.026	38.436	-0.002	-0.002	0.000	0.000	0.000	0.000
338	B	336	TYR	0	-0.019	-0.019	37.909	-0.001	-0.001	0.000	0.000	0.000	0.000
339	B	337	VAL	0	0.058	0.039	34.713	-0.005	-0.005	0.000	0.000	0.000	0.000
340	B	338	ALA	0	-0.013	-0.001	33.998	-0.006	-0.006	0.000	0.000	0.000	0.000
341	B	339	ARG	1	0.819	0.893	33.133	0.052	0.052	0.000	0.000	0.000	0.000
342	B	340	ALA	0	-0.012	-0.010	32.803	-0.005	-0.005	0.000	0.000	0.000	0.000
343	B	341	SER	0	-0.017	-0.025	29.733	-0.011	-0.011	0.000	0.000	0.000	0.000
344	B	342	GLU	-1	-0.912	-0.946	28.203	-0.069	-0.069	0.000	0.000	0.000	0.000
345	B	343	ARG	1	0.780	0.893	27.605	0.096	0.096	0.000	0.000	0.000	0.000
346	B	344	VAL	0	0.017	0.004	24.876	-0.015	-0.015	0.000	0.000	0.000	0.000
347	B	345	HIS	0	-0.013	0.003	22.627	-0.023	-0.023	0.000	0.000	0.000	0.000
348	B	346	ARG	1	0.856	0.933	21.311	0.143	0.143	0.000	0.000	0.000	0.000
349	B	347	TYR	0	-0.014	-0.040	21.116	-0.013	-0.013	0.000	0.000	0.000	0.000
350	B	348	ASP	-1	-0.741	-0.818	18.156	-0.344	-0.344	0.000	0.000	0.000	0.000
351	B	349	TRP	0	0.046	0.013	16.055	-0.052	-0.052	0.000	0.000	0.000	0.000
352	B	350	SER	0	-0.052	-0.025	13.917	-0.082	-0.082	0.000	0.000	0.000	0.000
353	B	351	VAL	0	-0.007	-0.009	13.333	-0.048	-0.048	0.000	0.000	0.000	0.000
354	B	352	VAL	0	-0.023	-0.006	15.015	-0.035	-0.035	0.000	0.000	0.000	0.000
355	B	353	SER	0	-0.016	-0.031	12.183	-0.063	-0.063	0.000	0.000	0.000	0.000
356	B	354	ALA	0	0.023	0.023	10.556	-0.131	-0.131	0.000	0.000	0.000	0.000
357	B	355	GLN	0	-0.037	-0.029	11.500	-0.006	-0.006	0.000	0.000	0.000	0.000
358	B	356	ILE	0	0.001	0.000	13.281	0.017	0.017	0.000	0.000	0.000	0.000
359	B	357	MET	0	0.021	0.022	6.991	-0.056	-0.056	0.000	0.000	0.000	0.000
360	B	358	ARG	1	0.970	0.986	10.176	0.349	0.349	0.000	0.000	0.000	0.000
361	B	359	VAL	0	-0.023	-0.008	11.559	0.079	0.079	0.000	0.000	0.000	0.000
362	B	360	TYR	0	-0.019	-0.027	9.877	0.075	0.075	0.000	0.000	0.000	0.000
363	B	361	GLU	-1	-0.901	-0.962	6.433	-1.116	-1.116	0.000	0.000	0.000	0.000
364	B	362	THR	0	-0.067	-0.031	10.715	0.171	0.171	0.000	0.000	0.000	0.000
365	B	363	VAL	0	-0.083	-0.028	13.338	0.071	0.071	0.000	0.000	0.000	0.000
366	B	364	SER	0	0.003	0.000	9.348	-0.049	-0.049	0.000	0.000	0.000	0.000
367	B	365	GLY	0	0.018	0.041	9.612	0.033	0.033	0.000	0.000	0.000	0.000
368	B	366	ALA	0	0.078	0.024	9.342	0.056	0.056	0.000	0.000	0.000	0.000
369	B	367	GLY	0	-0.090	-0.064	11.068	0.093	0.093	0.000	0.000	0.000	0.000
370	B	368	ILE	0	-0.071	-0.038	11.762	-0.096	-0.096	0.000	0.000	0.000	0.000
371	B	369	LYS	1	0.886	0.951	10.557	0.558	0.558	0.000	0.000	0.000	0.000
372	B	370	VAL	0	-0.044	-0.005	14.586	0.065	0.065	0.000	0.000	0.000	0.000
373	B	371	GLN	0	-0.025	-0.006	17.164	0.003	0.003	0.000	0.000	0.000	0.000
374	B	372	VAL	0	-0.066	-0.046	20.505	-0.002	-0.002	0.000	0.000	0.000	0.000
375	B	373	SER	0	-0.007	0.019	24.231	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-1:GLY)